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: 23-Mar-05 23:04:28
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_1.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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/bc019267/9valid/c108a/input/1xxx.psf opened.
STRUcture>PSF
REMARKS FILENAME="1xxx.psf"
REMARKS file par_zinc.pro version 0.4 date 19-mar-97
REMARKS Geometric energy function parameters for zinc finger (also finger2)
REMARKS Author: Jurgen F. Doreleijers, RUU
REMARKS rev 0.2 angles CRH NR ZN 120 -> 126
REMARKS rev 0.3 NONBonded ZN
REMARKS rev 0.4 included parameters for ND1 coordination
REMARKS rev 0.5 changed angle ( CH2E SH1E ZN ) to 100 degree and
REMARKS introduced variables for the force constants.
REMARKS rev 1.0 changed angle ( CH2E SH1E ZN ) to 105 degree unlike
REMARKS Neuhaus et al., J Mol Biol 228 (2): 637-651 but like
REMARKS Clarke and Yuan, Proteins 23 (2): 256-263.
REMARKS rev 2.0 changed angles according to Omichinski et al., Biochem. 29
REMARKS (40):9324-9334. (B. Lytle)
REMARKS DATE:23-Mar-05 23:03:00 created by user:
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000)
NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
STRUcture> end
X-PLOR>topology @$solvent_topology end
ASSFIL: file /u/lytle/waterrefine/toppar/topallhdg5.3.sol opened.
RTFRDR>remarks TOPH19.SOL
RTFRDR>remarks ==========
RTFRDR>remarks topology file for solvent molecules
RTFRDR>remarks water models available: TIP3P model
RTFRDR>
RTFRDR>set echo=false end
RTFRDR> end
X-PLOR>parameter @$par.1 @$par.2 end
ASSFIL: file /u/lytle/waterrefine/toppar/parallhdg5.3.pro opened.
PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations
PARRDR>! and standard topology.
PARRDR>
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>parameter
PARRDR> nbonds
NBDSET> nbxmod=5 atom cdiel shift
NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25
NBDSET> wmin=0.5
NBDSET> tolerance 0.5
NBDSET> end
PARRDR>end
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>coor @@$pdb.in.file.1
COOR>REMARK FILENAME="/u/lytle/bc019267/9valid/c108a/analyzed_input/analyzed_1.pdb"
COOR>REMARK Structure ACCEPTED
COOR>REMARK E-overall: 6252.94
COOR>REMARK E-NOE_restraints: 11.4981
COOR>REMARK E-CDIH_restraints: 0.676477
COOR>REMARK E-COUP_restraints: 0
COOR>REMARK E-SANI_restraints: 0
COOR>REMARK E-VEAN_restraints: 0
COOR>REMARK RMS-NOE_restraints: 1.702911E-02
COOR>REMARK RMS-CDIH_restraints: 0.49131
COOR>REMARK RMS-COUP_restraints: 0
COOR>REMARK RMS-SANI_restraints: 0
COOR>REMARK RMS-VEAN_restraints: 0
COOR>REMARK NOE Acceptance criterium: 0.5
COOR>REMARK NOE violations > 0.5: 0
COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 7
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:23-Mar-05 23:01:21 created by user:
COOR>ATOM 1 HA ASP 1 1.442 0.390 -2.027 1.00 0.00
COOR>ATOM 2 CB ASP 1 3.338 0.853 -1.128 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($dyncount))
X-PLOR>
X-PLOR>!--------------------------------------------------
X-PLOR>! read in the same box of water several times, and move it around
X-PLOR>! so as to cover all the space around the site of interest.
X-PLOR>! take into account box offset
X-PLOR>
X-PLOR>vector show max (x) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 18.713000
X-PLOR>evaluate ($xmax = $result)
X-PLOR>vector show min (x) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -22.009000
X-PLOR>evaluate ($xmin = $result)
X-PLOR>
X-PLOR>vector show max (y) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 18.758000
X-PLOR>evaluate ($ymax = $result)
X-PLOR>vector show min (y) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -15.873000
X-PLOR>evaluate ($ymin = $result)
X-PLOR>
X-PLOR>vector show max (z) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 0.771000
X-PLOR>evaluate ($zmax = $result)
X-PLOR>vector show min (z) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -53.120000
X-PLOR>evaluate ($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= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000)
NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1198(MAXA= 36000) NBOND= 1161(MAXB= 36000)
NTHETA= 1961(MAXT= 36000) NGRP= 122(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1846(MAXA= 36000) NBOND= 1593(MAXB= 36000)
NTHETA= 2177(MAXT= 36000) NGRP= 338(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1252(MAXA= 36000) NBOND= 1197(MAXB= 36000)
NTHETA= 1979(MAXT= 36000) NGRP= 140(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1900(MAXA= 36000) NBOND= 1629(MAXB= 36000)
NTHETA= 2195(MAXT= 36000) NGRP= 356(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1252(MAXA= 36000) NBOND= 1197(MAXB= 36000)
NTHETA= 1979(MAXT= 36000) NGRP= 140(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1900(MAXA= 36000) NBOND= 1629(MAXB= 36000)
NTHETA= 2195(MAXT= 36000) NGRP= 356(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1252(MAXA= 36000) NBOND= 1197(MAXB= 36000)
NTHETA= 1979(MAXT= 36000) NGRP= 140(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1900(MAXA= 36000) NBOND= 1629(MAXB= 36000)
NTHETA= 2195(MAXT= 36000) NGRP= 356(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1318(MAXA= 36000) NBOND= 1241(MAXB= 36000)
NTHETA= 2001(MAXT= 36000) NGRP= 162(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1966(MAXA= 36000) NBOND= 1673(MAXB= 36000)
NTHETA= 2217(MAXT= 36000) NGRP= 378(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000)
NTHETA= 2004(MAXT= 36000) NGRP= 165(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000)
NTHETA= 2220(MAXT= 36000) NGRP= 381(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000)
NTHETA= 2004(MAXT= 36000) NGRP= 165(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000)
NTHETA= 2220(MAXT= 36000) NGRP= 381(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000)
NTHETA= 2004(MAXT= 36000) NGRP= 165(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000)
NTHETA= 2220(MAXT= 36000) NGRP= 381(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000)
NTHETA= 2004(MAXT= 36000) NGRP= 165(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000)
NTHETA= 2220(MAXT= 36000) NGRP= 381(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000)
NTHETA= 2004(MAXT= 36000) NGRP= 165(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000)
NTHETA= 2220(MAXT= 36000) NGRP= 381(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000)
NTHETA= 2004(MAXT= 36000) NGRP= 165(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000)
NTHETA= 2220(MAXT= 36000) NGRP= 381(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000)
NTHETA= 2004(MAXT= 36000) NGRP= 165(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000)
NTHETA= 2220(MAXT= 36000) NGRP= 381(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1450(MAXA= 36000) NBOND= 1329(MAXB= 36000)
NTHETA= 2045(MAXT= 36000) NGRP= 206(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2098(MAXA= 36000) NBOND= 1761(MAXB= 36000)
NTHETA= 2261(MAXT= 36000) NGRP= 422(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000)
NTHETA= 2082(MAXT= 36000) NGRP= 243(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000)
NTHETA= 2298(MAXT= 36000) NGRP= 459(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1591(MAXA= 36000) NBOND= 1423(MAXB= 36000)
NTHETA= 2092(MAXT= 36000) NGRP= 253(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2239(MAXA= 36000) NBOND= 1855(MAXB= 36000)
NTHETA= 2308(MAXT= 36000) NGRP= 469(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1618(MAXA= 36000) NBOND= 1441(MAXB= 36000)
NTHETA= 2101(MAXT= 36000) NGRP= 262(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2266(MAXA= 36000) NBOND= 1873(MAXB= 36000)
NTHETA= 2317(MAXT= 36000) NGRP= 478(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1804(MAXA= 36000) NBOND= 1565(MAXB= 36000)
NTHETA= 2163(MAXT= 36000) NGRP= 324(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2452(MAXA= 36000) NBOND= 1997(MAXB= 36000)
NTHETA= 2379(MAXT= 36000) NGRP= 540(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2065(MAXA= 36000) NBOND= 1739(MAXB= 36000)
NTHETA= 2250(MAXT= 36000) NGRP= 411(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2713(MAXA= 36000) NBOND= 2171(MAXB= 36000)
NTHETA= 2466(MAXT= 36000) NGRP= 627(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2266(MAXA= 36000) NBOND= 1873(MAXB= 36000)
NTHETA= 2317(MAXT= 36000) NGRP= 478(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2914(MAXA= 36000) NBOND= 2305(MAXB= 36000)
NTHETA= 2533(MAXT= 36000) NGRP= 694(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2395(MAXA= 36000) NBOND= 1959(MAXB= 36000)
NTHETA= 2360(MAXT= 36000) NGRP= 521(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3043(MAXA= 36000) NBOND= 2391(MAXB= 36000)
NTHETA= 2576(MAXT= 36000) NGRP= 737(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2416(MAXA= 36000) NBOND= 1973(MAXB= 36000)
NTHETA= 2367(MAXT= 36000) NGRP= 528(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3064(MAXA= 36000) NBOND= 2405(MAXB= 36000)
NTHETA= 2583(MAXT= 36000) NGRP= 744(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2584(MAXA= 36000) NBOND= 2085(MAXB= 36000)
NTHETA= 2423(MAXT= 36000) NGRP= 584(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3232(MAXA= 36000) NBOND= 2517(MAXB= 36000)
NTHETA= 2639(MAXT= 36000) NGRP= 800(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2680(MAXA= 36000) NBOND= 2149(MAXB= 36000)
NTHETA= 2455(MAXT= 36000) NGRP= 616(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3328(MAXA= 36000) NBOND= 2581(MAXB= 36000)
NTHETA= 2671(MAXT= 36000) NGRP= 832(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2680(MAXA= 36000) NBOND= 2149(MAXB= 36000)
NTHETA= 2455(MAXT= 36000) NGRP= 616(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3328(MAXA= 36000) NBOND= 2581(MAXB= 36000)
NTHETA= 2671(MAXT= 36000) NGRP= 832(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2764(MAXA= 36000) NBOND= 2205(MAXB= 36000)
NTHETA= 2483(MAXT= 36000) NGRP= 644(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3412(MAXA= 36000) NBOND= 2637(MAXB= 36000)
NTHETA= 2699(MAXT= 36000) NGRP= 860(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2887(MAXA= 36000) NBOND= 2287(MAXB= 36000)
NTHETA= 2524(MAXT= 36000) NGRP= 685(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3535(MAXA= 36000) NBOND= 2719(MAXB= 36000)
NTHETA= 2740(MAXT= 36000) NGRP= 901(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2959(MAXA= 36000) NBOND= 2335(MAXB= 36000)
NTHETA= 2548(MAXT= 36000) NGRP= 709(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3607(MAXA= 36000) NBOND= 2767(MAXB= 36000)
NTHETA= 2764(MAXT= 36000) NGRP= 925(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3019(MAXA= 36000) NBOND= 2375(MAXB= 36000)
NTHETA= 2568(MAXT= 36000) NGRP= 729(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3667(MAXA= 36000) NBOND= 2807(MAXB= 36000)
NTHETA= 2784(MAXT= 36000) NGRP= 945(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3193(MAXA= 36000) NBOND= 2491(MAXB= 36000)
NTHETA= 2626(MAXT= 36000) NGRP= 787(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3841(MAXA= 36000) NBOND= 2923(MAXB= 36000)
NTHETA= 2842(MAXT= 36000) NGRP= 1003(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3484(MAXA= 36000) NBOND= 2685(MAXB= 36000)
NTHETA= 2723(MAXT= 36000) NGRP= 884(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4132(MAXA= 36000) NBOND= 3117(MAXB= 36000)
NTHETA= 2939(MAXT= 36000) NGRP= 1100(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3712(MAXA= 36000) NBOND= 2837(MAXB= 36000)
NTHETA= 2799(MAXT= 36000) NGRP= 960(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4360(MAXA= 36000) NBOND= 3269(MAXB= 36000)
NTHETA= 3015(MAXT= 36000) NGRP= 1176(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3889(MAXA= 36000) NBOND= 2955(MAXB= 36000)
NTHETA= 2858(MAXT= 36000) NGRP= 1019(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4537(MAXA= 36000) NBOND= 3387(MAXB= 36000)
NTHETA= 3074(MAXT= 36000) NGRP= 1235(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3940(MAXA= 36000) NBOND= 2989(MAXB= 36000)
NTHETA= 2875(MAXT= 36000) NGRP= 1036(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4588(MAXA= 36000) NBOND= 3421(MAXB= 36000)
NTHETA= 3091(MAXT= 36000) NGRP= 1252(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000)
NTHETA= 2940(MAXT= 36000) NGRP= 1101(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000)
NTHETA= 3156(MAXT= 36000) NGRP= 1317(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000)
NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4936(MAXA= 36000) NBOND= 3653(MAXB= 36000)
NTHETA= 3207(MAXT= 36000) NGRP= 1368(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000)
NTHETA= 2999(MAXT= 36000) NGRP= 1160(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000)
NTHETA= 3215(MAXT= 36000) NGRP= 1376(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000)
NTHETA= 2999(MAXT= 36000) NGRP= 1160(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000)
NTHETA= 3215(MAXT= 36000) NGRP= 1376(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000)
NTHETA= 2999(MAXT= 36000) NGRP= 1160(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000)
NTHETA= 3215(MAXT= 36000) NGRP= 1376(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000)
NTHETA= 2999(MAXT= 36000) NGRP= 1160(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000)
NTHETA= 3215(MAXT= 36000) NGRP= 1376(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000)
NTHETA= 2999(MAXT= 36000) NGRP= 1160(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000)
NTHETA= 3215(MAXT= 36000) NGRP= 1376(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000)
NTHETA= 2999(MAXT= 36000) NGRP= 1160(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000)
NTHETA= 3215(MAXT= 36000) NGRP= 1376(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4336(MAXA= 36000) NBOND= 3253(MAXB= 36000)
NTHETA= 3007(MAXT= 36000) NGRP= 1168(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4984(MAXA= 36000) NBOND= 3685(MAXB= 36000)
NTHETA= 3223(MAXT= 36000) NGRP= 1384(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000)
NTHETA= 3008(MAXT= 36000) NGRP= 1169(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000)
NTHETA= 3224(MAXT= 36000) NGRP= 1385(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000)
NTHETA= 3008(MAXT= 36000) NGRP= 1169(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000)
NTHETA= 3224(MAXT= 36000) NGRP= 1385(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000)
NTHETA= 3008(MAXT= 36000) NGRP= 1169(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000)
NTHETA= 3224(MAXT= 36000) NGRP= 1385(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000)
NTHETA= 3008(MAXT= 36000) NGRP= 1169(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000)
NTHETA= 3224(MAXT= 36000) NGRP= 1385(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000)
NTHETA= 3008(MAXT= 36000) NGRP= 1169(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000)
NTHETA= 3224(MAXT= 36000) NGRP= 1385(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000)
NTHETA= 3008(MAXT= 36000) NGRP= 1169(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
VECTOR: minimum of selected elements = 1043.000000
SCRATC-warning: STORe selections erased.
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000)
NTHETA= 3008(MAXT= 36000) NGRP= 1169(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
X-PLOR>vector do (segid = " ") (segid "PROT")
SELRPN: 1042 atoms have been selected out of 4339
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/bc019267/9valid/c108a/input/1xxx_noe.tbl opened.
NOE>! Converted from 1xxx.noe (AQUA version 3.2)
NOE>
NOE>assign (resid 26 and name HA ) (resid 26 and name HB ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 2.990
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 2.990
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 49 and name HA ) (resid 49 and name HB ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HA ) (resid 29 and name HB ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.650
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 10 and name HB1 ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA2 ) 0.000 0.000 5.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA2 ) 0.000 0.000 5.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 3 and name HA ) (resid 3 and name HB2 ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 3 and name HA ) (resid 3 and name HB1 ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 3 and name HN ) (resid 3 and name HB1 ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HN ) (resid 39 and name HB2 ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 49 and name HB ) (resid 50 and name HN ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 33 and name HB ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB3 ) (resid 22 and name HN ) 0.000 0.000 4.140
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HN ) (resid 21 and name HB3 ) 0.000 0.000 3.520
%NOE-ERR: problem at 48 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.520
%NOE-ERR: problem at 49 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HB ) (resid 30 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HN ) (resid 33 and name HB ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
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 4339
SELRPN: 1 atoms have been selected out of 4339
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 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 24 and name HN ) (resid 24 and name HB2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.650
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB3 ) (resid 23 and name HN ) 0.000 0.000 4.350
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.350
%NOE-ERR: problem at 72 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.400
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 2 and name HB2 ) (resid 3 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA1 ) 0.000 0.000 5.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HB1 ) (resid 41 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 12 and name HA1 ) (resid 26 and name HA ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 67 and name HN ) (resid 67 and name HB ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HA ) (resid 33 and name HB ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 12 and name HA2 ) (resid 26 and name HA ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HA ) (resid 43 and name HB1 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HA ) (resid 43 and name HB2 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HA ) (resid 22 and name HA ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 46 and name HA ) (resid 46 and name HG1 ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 44 and name HG ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HB2 ) (resid 19 and name HG ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HA ) (resid 19 and name HG ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 32 and name HG2 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 32 and name HG1 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 45 and name HA ) (resid 45 and name HG2 ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HB1 ) (resid 19 and name HG ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 35 and name HA ) (resid 40 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB2 ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 6.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB1 ) 0.000 0.000 7.030
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD22 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HN ) (resid 26 and name HG11 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG12 ) (resid 27 and name HN ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD21 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD21 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG11 ) (resid 27 and name HN ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HN ) (resid 19 and name HG ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD1 ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD1 ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD1 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD1 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB2 ) 0.000 0.000 6.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB1 ) 0.000 0.000 6.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB2 ) (resid 34 and name HE1 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB1 ) 0.000 0.000 6.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB1 ) 0.000 0.000 6.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 5.840
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 5.840
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD1 ) (resid 24 and name HE# ) 0.000 0.000 5.740
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HD2 ) (resid 41 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB2 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB1 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 6.910
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB3 ) 0.000 0.000 5.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB1 ) 0.000 0.000 5.310
%NOE-ERR: problem at 167 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG2 ) 0.000 0.000 6.600
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB1 ) 0.000 0.000 5.310
%NOE-ERR: problem at 169 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB2 ) 0.000 0.000 5.310
%NOE-ERR: problem at 170 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 43 and name HN ) (resid 43 and name HG1 ) 0.000 0.000 5.280
%NOE-ERR: problem at 171 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD2 ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 11 and name HD1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD2 ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 14 and name HA1 ) (resid 24 and name HD# ) 0.000 0.000 6.090
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 19 and name HG ) (resid 20 and name HN ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HD2 ) (resid 27 and name HA ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HN ) (resid 43 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HN ) (resid 43 and name HG2 ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 45 and name HN ) (resid 45 and name HG1 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 46 and name HA ) (resid 46 and name HG2 ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB2 ) 0.000 0.000 5.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 34 and name HD2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 5.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 35 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HA ) (resid 8 and name HD2 ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HA ) (resid 8 and name HD1 ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 35 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG2 ) 0.000 0.000 6.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB1 ) 0.000 0.000 7.030
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 12 and name HA2 ) (resid 16 and name HD2 ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 45 and name HN ) (resid 45 and name HG2 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 45 and name HA ) (resid 45 and name HG1 ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 10 and name HG ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 35 and name HA ) (resid 40 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HG ) (resid 29 and name HA ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG1 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB2 ) 0.000 0.000 7.060
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB1 ) 0.000 0.000 7.060
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HA ) (resid 26 and name HD1# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 33 and name HG2# ) 0.000 0.000 3.710
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 44 and name HD1# ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 44 and name HD2# ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.660
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 19 and name HA ) (resid 19 and name HD2# ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 4 and name HB# ) (resid 5 and name HN ) 0.000 0.000 4.200
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB1 ) (resid 26 and name HG2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD22 ) 0.000 0.000 5.750
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.920
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD21 ) 0.000 0.000 5.750
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 4.020
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.090
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD2# ) 0.000 0.000 9.020
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD2# ) 0.000 0.000 9.020
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB1 ) (resid 4 and name HB# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.850
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 18 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HD1# ) (resid 34 and name HN ) 0.000 0.000 4.920
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.470
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB2 ) (resid 10 and name HD2# ) 0.000 0.000 5.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD1 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA1 ) 0.000 0.000 5.410
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD2 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA2 ) 0.000 0.000 5.410
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HA ) (resid 10 and name HD2# ) 0.000 0.000 5.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.220
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 24 and name HD# ) 0.000 0.000 7.090
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD2 ) 0.000 0.000 4.790
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HN ) (resid 44 and name HD2# ) 0.000 0.000 5.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD2# ) 0.000 0.000 8.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD2# ) 0.000 0.000 8.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 26 and name HD1# ) (resid 27 and name HN ) 0.000 0.000 6.400
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HN ) (resid 26 and name HD1# ) 0.000 0.000 5.010
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 44 and name HN ) (resid 44 and name HD1# ) 0.000 0.000 5.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 44 and name HD1# ) (resid 45 and name HN ) 0.000 0.000 6.370
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD2# ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 20 and name HB# ) (resid 40 and name HE1 ) 0.000 0.000 3.680
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB2 ) (resid 4 and name HB# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 54 and name HA ) (resid 57 and name HB# ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 6 and name HD# ) (resid 15 and name HD2# ) 0.000 0.000 8.650
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 6 and name HE# ) (resid 15 and name HD1# ) 0.000 0.000 7.810
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB1 ) (resid 10 and name HD2# ) 0.000 0.000 5.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HD1# ) (resid 35 and name HE# ) 0.000 0.000 6.850
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB2 ) (resid 26 and name HG2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 25 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.660
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 11 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.880
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 26 and name HD1# ) (resid 27 and name HA ) 0.000 0.000 5.540
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 5.600
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HA ) (resid 22 and name HB# ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.850
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 15 and name HD2# ) (resid 16 and name HN ) 0.000 0.000 6.220
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HA ) (resid 10 and name HD1# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD1 ) 0.000 0.000 4.790
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD1# ) (resid 24 and name HE# ) 0.000 0.000 8.660
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD1# ) (resid 24 and name HD# ) 0.000 0.000 8.670
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 3 and name HN ) (resid 4 and name HN ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 60 and name HN ) (resid 60 and name HA ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 53 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 1 and name HN ) (resid 1 and name HB2 ) 0.000 0.000 3.140
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.170
%NOE-ERR: problem at 286 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 5 and name HN ) (resid 5 and name HA ) 0.000 0.000 2.710
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 58 and name HN ) (resid 58 and name HA ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HN ) (resid 39 and name HB1 ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 2 and name HB1 ) (resid 3 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 3 and name HN ) (resid 3 and name HB2 ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 22 and name HN ) (resid 22 and name HA ) 0.000 0.000 2.710
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HB ) (resid 34 and name HN ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 13 and name HA1 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 49 and name HN ) (resid 49 and name HB ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
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 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HB2 ) (resid 41 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 35 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 34 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 46 and name HA ) (resid 48 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 10 and name HB2 ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 8 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 20 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 24 and name HN ) (resid 24 and name HB1 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HA ) (resid 27 and name HN ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 5 and name HB1 ) (resid 6 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 5 and name HB2 ) (resid 6 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 1 and name HN ) (resid 1 and name HB1 ) 0.000 0.000 3.140
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.420
%NOE-ERR: problem at 417 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 13 and name HA2 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 30 and name HN ) (resid 30 and name HD22 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HG ) (resid 16 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HN ) (resid 26 and name HG12 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 6 and name HD# ) (resid 7 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 44 and name HG ) (resid 45 and name HN ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 44 and name HN ) (resid 44 and name HG ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HN ) (resid 23 and name HG1 ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HN ) (resid 23 and name HG2 ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HN ) (resid 24 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 43 and name HN ) (resid 43 and name HD1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 11 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 8 and name HD2 ) (resid 9 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 8 and name HG2 ) (resid 9 and name HN ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 8 and name HD1 ) (resid 9 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HG2 ) (resid 33 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 14 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HG1 ) (resid 33 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HN ) (resid 30 and name HD21 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HB ) (resid 30 and name HD21 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HB ) (resid 30 and name HD22 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD22 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 8 and name HG1 ) (resid 9 and name HN ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.370
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 5.540
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.340
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.600
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.190
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 44 and name HD2# ) (resid 45 and name HN ) 0.000 0.000 6.370
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
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 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 15 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.030
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 15 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 5.780
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.320
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.690
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 14 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD21 ) 0.000 0.000 5.500
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD22 ) 0.000 0.000 5.500
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 35 and name HD# ) (resid 40 and name HE1 ) 0.000 0.000 6.100
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HZ ) (resid 34 and name HE1 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB3 ) (resid 34 and name HE1 ) 0.000 0.000 3.730
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 6.340
%NOE-ERR: problem at 483 -999.000 -999.000 -999.000 -999.000
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 14 and name HA2 ) (resid 24 and name HD# ) 0.000 0.000 6.090
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 6.460
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 6.460
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 30 and name HB1 ) 0.000 0.000 5.640
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 5.640
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 6.780
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 6.780
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 31 and name HG ) 0.000 0.000 6.510
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 30 and name HN ) 0.000 0.000 6.130
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 4 and name HA ) (resid 6 and name HD# ) 0.000 0.000 6.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 4 and name HA ) (resid 6 and name HE# ) 0.000 0.000 6.260
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HA ) (resid 35 and name HE# ) 0.000 0.000 6.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 35 and name HE# ) (resid 40 and name HE1 ) 0.000 0.000 5.480
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 35 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 31 and name HG ) (resid 35 and name HE# ) 0.000 0.000 5.850
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 4 and name HA ) (resid 6 and name HZ ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HE# ) (resid 31 and name HN ) 0.000 0.000 5.700
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 5.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 25 and name HE# ) (resid 31 and name HG ) 0.000 0.000 5.890
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HG ) (resid 35 and name HD# ) 0.000 0.000 6.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 34 and name HD2 ) (resid 35 and name HD# ) 0.000 0.000 5.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 34 and name HD2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB2 ) (resid 25 and name HZ ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG2 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 14 and name HA2 ) (resid 24 and name HE# ) 0.000 0.000 5.960
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 14 and name HA1 ) (resid 24 and name HE# ) 0.000 0.000 5.960
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD2 ) (resid 24 and name HE# ) 0.000 0.000 5.740
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB2 ) (resid 24 and name HE# ) 0.000 0.000 6.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB1 ) (resid 24 and name HE# ) 0.000 0.000 6.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 25 and name HZ ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 6.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 16 and name HN ) (resid 16 and name HD2 ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 12 and name HA1 ) (resid 16 and name HD2 ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HG ) (resid 35 and name HZ ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 34 and name HD2 ) (resid 35 and name HE# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HA ) (resid 25 and name HD# ) 0.000 0.000 6.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD1# ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 6.260
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 6 and name HD# ) (resid 15 and name HD1# ) 0.000 0.000 7.040
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 25 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 6.880
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HD1# ) (resid 35 and name HZ ) 0.000 0.000 4.300
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HD1# ) (resid 34 and name HD2 ) 0.000 0.000 4.420
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 24 and name HE# ) 0.000 0.000 6.580
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 52 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.140
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 31 and name HD1# ) (resid 35 and name HD# ) 0.000 0.000 7.870
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD2# ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD1# ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 52 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 7.680
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 18 and name CB ) (resid 21 and name ZN ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 18 and name SG ) (resid 21 and name ZN ) 0.000 0.000 2.300
%NOE-ERR: problem at 533 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name ZN ) (resid 34 and name NE2 ) 0.000 0.000 2.000
%NOE-ERR: problem at 534 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name ZN ) (resid 40 and name NE2 ) 0.000 0.000 2.000
%NOE-ERR: problem at 535 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 1 and name HA ) (resid 2 and name HG# ) 0.000 0.000 5.140
%NOE-ERR: problem at 536 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB# ) (resid 2 and name HD# ) 0.000 0.000 5.470
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD2 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD2 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 1 and name HB# ) (resid 4 and name HB# ) 0.000 0.000 5.090
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.390
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 2 and name HD# ) (resid 3 and name HN ) 0.000 0.000 5.000
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 5 and name HN ) (resid 5 and name HG# ) 0.000 0.000 5.110
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 5 and name HA ) (resid 5 and name HG# ) 0.000 0.000 3.970
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 6 and name HA ) (resid 6 and name HB# ) 0.000 0.000 2.780
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 6 and name HB# ) (resid 15 and name HD1# ) 0.000 0.000 6.420
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 6 and name HB# ) (resid 15 and name HD2# ) 0.000 0.000 6.140
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 7 and name HN ) (resid 13 and name HA# ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 7 and name HA ) (resid 8 and name HD# ) 0.000 0.000 2.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB# ) (resid 8 and name HD# ) 0.000 0.000 6.320
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB# ) (resid 10 and name HN ) 0.000 0.000 5.330
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB# ) (resid 10 and name HB# ) 0.000 0.000 5.060
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB# ) (resid 10 and name HG ) 0.000 0.000 5.670
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 7 and name HB# ) (resid 10 and name HD2# ) 0.000 0.000 4.910
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.210
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 4.600
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 5.200
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.070
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.720
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 10 and name HB# ) 0.000 0.000 3.290
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.490
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB# ) (resid 10 and name HG ) 0.000 0.000 2.660
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 4.120
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB# ) (resid 14 and name HN ) 0.000 0.000 4.190
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB# ) (resid 14 and name HA# ) 0.000 0.000 4.500
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA1 ) 0.000 0.000 5.920
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 10 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 6.280
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD# ) 0.000 0.000 4.600
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD# ) 0.000 0.000 6.410
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA# ) 0.000 0.000 5.170
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 11 and name HA ) (resid 12 and name HA# ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.400
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB# ) (resid 24 and name HB# ) 0.000 0.000 5.190
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 11 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 5.900
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 11 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 5.350
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB2 ) 0.000 0.000 6.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB1 ) 0.000 0.000 6.350
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 6.320
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 12 and name HA# ) (resid 16 and name HD2 ) 0.000 0.000 2.680
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 14 and name HA# ) (resid 24 and name HD# ) 0.000 0.000 5.710
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 14 and name HA# ) (resid 24 and name HE# ) 0.000 0.000 5.830
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 16 and name HN ) (resid 25 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.120
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB# ) (resid 31 and name HB# ) 0.000 0.000 5.930
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB2 ) 0.000 0.000 7.060
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB1 ) 0.000 0.000 7.060
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB# ) (resid 31 and name HG ) 0.000 0.000 3.930
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 16 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 7.410
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB# ) 0.000 0.000 3.150
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 3.590
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.340
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 5.710
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HB# ) (resid 24 and name HE# ) 0.000 0.000 6.020
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD# ) (resid 19 and name HD# ) 0.000 0.000 6.570
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD1# ) 0.000 0.000 8.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD1# ) 0.000 0.000 8.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 17 and name HD# ) (resid 24 and name HE# ) 0.000 0.000 5.580
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.140
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.190
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 21 and name QB ) 0.000 0.000 4.730
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB2 ) 0.000 0.000 5.790
%NOE-ERR: problem at 612 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB3 ) 0.000 0.000 5.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 18 and name HB# ) (resid 22 and name HN ) 0.000 0.000 5.110
%NOE-ERR: problem at 614 -999.000 -999.000 -999.000 -999.000
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.230
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 5.540
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 3.930
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 31 and name HG ) 0.000 0.000 5.150
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.310
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.120
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 35 and name HD# ) 0.000 0.000 7.420
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 18 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 6.970
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 19 and name HN ) (resid 19 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 19 and name HA ) (resid 19 and name HB# ) 0.000 0.000 2.700
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 19 and name HA ) (resid 19 and name HD# ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 19 and name HD# ) (resid 20 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 19 and name HD# ) (resid 22 and name HN ) 0.000 0.000 8.000
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HN ) (resid 21 and name QB ) 0.000 0.000 3.310
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 22 and name HN ) 0.000 0.000 3.980
%NOE-ERR: problem at 629 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 23 and name HN ) 0.000 0.000 4.060
%NOE-ERR: problem at 630 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 23 and name HB# ) 0.000 0.000 4.440
%NOE-ERR: problem at 631 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 23 and name HG# ) 0.000 0.000 5.460
%NOE-ERR: problem at 632 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG1 ) 0.000 0.000 6.600
%NOE-ERR: problem at 633 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG1 ) 0.000 0.000 6.600
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 34 and name HE1 ) 0.000 0.000 3.530
%NOE-ERR: problem at 635 -999.000 -999.000 -999.000 -999.000
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.810
%NOE-ERR: problem at 636 -999.000 -999.000 -999.000 -999.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 23 and name HN ) (resid 23 and name HG# ) 0.000 0.000 4.770
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.540
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 23 and name HA ) (resid 23 and name HD# ) 0.000 0.000 5.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 3.510
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 5.200
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 4.460
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 23 and name HD# ) (resid 24 and name HN ) 0.000 0.000 4.980
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.590
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 25 and name HA ) (resid 26 and name HG1# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.630
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.800
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB# ) (resid 31 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB# ) (resid 31 and name HG ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 25 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 25 and name HD# ) (resid 31 and name HB# ) 0.000 0.000 6.360
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 25 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 6.850
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HN ) (resid 30 and name HB# ) 0.000 0.000 5.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG2# ) (resid 30 and name HB# ) 0.000 0.000 5.950
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD2# ) 0.000 0.000 5.440
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.800
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG1# ) (resid 27 and name HB# ) 0.000 0.000 6.630
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG1# ) (resid 30 and name HB# ) 0.000 0.000 5.910
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB2 ) 0.000 0.000 7.030
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB2 ) 0.000 0.000 7.030
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 26 and name HG1# ) (resid 30 and name HD2# ) 0.000 0.000 5.150
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HD1# ) (resid 27 and name HB# ) 0.000 0.000 6.600
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD2# ) 0.000 0.000 5.330
SELRPN: 3 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.740
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.020
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.150
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 27 and name HB# ) (resid 29 and name HB ) 0.000 0.000 4.980
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.040
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 30 and name HN ) (resid 30 and name HD2# ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.550
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.170
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.310
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 3.280
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.710
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.400
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 32 and name HG# ) 0.000 0.000 3.510
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 32 and name HE# ) 0.000 0.000 6.260
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 4.210
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HB# ) (resid 32 and name HG# ) 0.000 0.000 2.480
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 3.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.360
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 32 and name HB# ) (resid 34 and name HN ) 0.000 0.000 5.050
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 33 and name HA ) (resid 36 and name HD# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 34 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.480
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 5.300
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 34 and name HE1 ) (resid 40 and name HB# ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.560
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 35 and name HA ) (resid 40 and name HB# ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 4.490
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 35 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 6.260
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.910
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.110
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 6.290
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 38 and name HB# ) 0.000 0.000 2.400
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.360
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 41 and name HB# ) 0.000 0.000 3.590
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.700
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HB# ) (resid 38 and name HD# ) 0.000 0.000 3.620
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 4.090
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HN ) (resid 39 and name HB# ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 39 and name HA ) (resid 42 and name HB# ) 0.000 0.000 3.810
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 39 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 39 and name HB# ) (resid 42 and name HB# ) 0.000 0.000 5.530
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB2 ) 0.000 0.000 6.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB2 ) 0.000 0.000 6.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.150
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 40 and name HA ) (resid 43 and name HB# ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 40 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.580
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.490
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG# ) 0.000 0.000 3.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD# ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD# ) 0.000 0.000 4.240
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 41 and name HN ) (resid 41 and name HD# ) 0.000 0.000 5.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 44 and name HB# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 41 and name HA ) (resid 44 and name HD# ) 0.000 0.000 6.520
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.080
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 41 and name HE# ) (resid 42 and name HN ) 0.000 0.000 5.260
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 42 and name HN ) (resid 42 and name HG# ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 5.510
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 42 and name HA ) (resid 42 and name HB# ) 0.000 0.000 2.650
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 42 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.760
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 42 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.670
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.130
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 43 and name HA ) (resid 43 and name HB# ) 0.000 0.000 2.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.600
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.450
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 43 and name HG# ) (resid 47 and name HD# ) 0.000 0.000 8.140
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 43 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 7.260
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD1# ) 0.000 0.000 9.020
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD1# ) 0.000 0.000 9.020
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 47 and name HB# ) 0.000 0.000 3.530
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 44 and name HA ) (resid 47 and name HD# ) 0.000 0.000 6.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 44 and name HD# ) (resid 45 and name HN ) 0.000 0.000 6.070
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 45 and name HN ) (resid 45 and name HD# ) 0.000 0.000 5.980
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 45 and name HA ) (resid 45 and name HG# ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 45 and name HA ) (resid 45 and name HD# ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 45 and name HA ) (resid 45 and name HE# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 45 and name HB# ) (resid 45 and name HE# ) 0.000 0.000 6.170
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.460
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 45 and name HG# ) (resid 46 and name HN ) 0.000 0.000 6.260
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 46 and name HA ) (resid 46 and name HB# ) 0.000 0.000 2.690
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 46 and name HA ) (resid 46 and name HG# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 46 and name HA ) (resid 46 and name HE2# ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 47 and name HN ) (resid 47 and name HD# ) 0.000 0.000 6.420
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
NOE>assign (resid 47 and name HA ) (resid 47 and name HB# ) 0.000 0.000 2.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.810
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 47 and name HD# ) (resid 48 and name HN ) 0.000 0.000 7.790
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 48 and name HA ) (resid 48 and name HB# ) 0.000 0.000 2.720
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.360
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 49 and name HG# ) (resid 50 and name HN ) 0.000 0.000 6.480
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 50 and name HN ) (resid 50 and name HG# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 50 and name HA ) (resid 50 and name HG# ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.170
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.250
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 52 and name HN ) (resid 52 and name HB# ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 52 and name HA ) (resid 52 and name HB# ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 3.650
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 52 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 6.040
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 52 and name HB# ) (resid 57 and name HB# ) 0.000 0.000 7.130
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 3 atoms have been selected out of 4339
NOE>assign (resid 52 and name HD# ) (resid 56 and name HB# ) 0.000 0.000 6.940
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 52 and name HE# ) (resid 56 and name HB# ) 0.000 0.000 7.020
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.820
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 53 and name HN ) (resid 56 and name HB# ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.110
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.750
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 6.160
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.050
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.340
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 56 and name HA ) (resid 56 and name HB# ) 0.000 0.000 2.660
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.050
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 58 and name HN ) (resid 58 and name HG# ) 0.000 0.000 3.930
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 58 and name HA ) (resid 58 and name HB# ) 0.000 0.000 2.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 58 and name HA ) (resid 58 and name HG# ) 0.000 0.000 3.590
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.300
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 58 and name HG# ) (resid 59 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 59 and name HN ) (resid 59 and name HB# ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 59 and name HN ) (resid 59 and name HG# ) 0.000 0.000 5.230
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 5.360
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
NOE>assign (resid 62 and name HN ) (resid 62 and name HA# ) 0.000 0.000 2.590
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 65 and name HA ) (resid 65 and name HB# ) 0.000 0.000 2.600
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.640
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
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/bc019267/9valid/c108a/input/1xxx_dihe.tbl opened.
DIHEDRAL>assign
SELRPN> (segi " " and resi 16 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -74 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 134 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -32 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -30 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 22 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 23 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -128 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 23 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 156 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 24 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 24 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 145 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -122 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 26 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 159 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 28 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -38 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -33 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 37 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -36 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -46 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -35 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -74 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4339
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 4339
force-constant= 1 -30 11 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 $ACCEPT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant
X-PLOR> parameter
PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN
SELRPN: 3297 atoms have been selected out of 4339
SELRPN: 3297 atoms have been selected out of 4339
SELRPN: 3297 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> ! reduce improper and angle force constant for some atoms
X-PLOR> evaluate ($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: 1042 atoms have been selected out of 4339
SELRPN: 1042 atoms have been selected out of 4339
SELRPN: 1042 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> ! fix the protein for initial minimization
X-PLOR> constraints fix (not resn tip3) end
SELRPN: 1042 atoms have been selected out of 4339
X-PLOR> minimize powell nstep=40 drop=100 end
POWELL: number of degrees of freedom= 9891
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 9112 exclusions, 2702 interactions(1-4) and 6410 GB exclusions
NBONDS: found 390791 intra-atom interactions
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-7247.727 grad(E)=65.028 E(BOND)=497.100 E(ANGL)=384.643 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1561.564 E(ELEC)=-10210.741 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-7335.623 grad(E)=64.723 E(BOND)=501.965 E(ANGL)=391.796 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1552.572 E(ELEC)=-10301.664 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0002 -----------------------
| Etotal =-7455.213 grad(E)=64.615 E(BOND)=581.934 E(ANGL)=506.807 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1525.513 E(ELEC)=-10589.173 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-7604.162 grad(E)=64.409 E(BOND)=694.264 E(ANGL)=437.145 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1504.388 E(ELEC)=-10759.665 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-7669.045 grad(E)=64.465 E(BOND)=904.632 E(ANGL)=393.532 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1480.967 E(ELEC)=-10967.881 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-7873.114 grad(E)=64.398 E(BOND)=940.981 E(ANGL)=395.484 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1478.644 E(ELEC)=-11207.929 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0013 -----------------------
| Etotal =-8010.634 grad(E)=64.721 E(BOND)=1217.984 E(ANGL)=414.334 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1487.980 E(ELEC)=-11650.639 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0011 -----------------------
| Etotal =-8169.900 grad(E)=66.324 E(BOND)=1699.796 E(ANGL)=602.339 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1509.739 E(ELEC)=-12501.481 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= -0.0004 -----------------------
| Etotal =-8256.435 grad(E)=65.215 E(BOND)=1475.020 E(ANGL)=465.651 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1492.455 E(ELEC)=-12209.267 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =-8595.367 grad(E)=64.607 E(BOND)=1241.246 E(ANGL)=403.482 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1499.958 E(ELEC)=-12259.761 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0003 -----------------------
| Etotal =-8724.356 grad(E)=64.776 E(BOND)=1116.957 E(ANGL)=416.700 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1524.575 E(ELEC)=-12302.294 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0006 -----------------------
| Etotal =-8879.882 grad(E)=64.850 E(BOND)=860.824 E(ANGL)=518.458 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1547.706 E(ELEC)=-12326.577 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= -0.0002 -----------------------
| Etotal =-8906.770 grad(E)=64.484 E(BOND)=917.348 E(ANGL)=436.445 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1539.881 E(ELEC)=-12320.149 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0004 -----------------------
| Etotal =-9003.169 grad(E)=64.317 E(BOND)=722.041 E(ANGL)=421.715 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1560.934 E(ELEC)=-12227.565 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0001 -----------------------
| Etotal =-9007.248 grad(E)=64.341 E(BOND)=684.663 E(ANGL)=426.085 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1566.579 E(ELEC)=-12204.281 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0005 -----------------------
| Etotal =-9050.757 grad(E)=64.373 E(BOND)=635.229 E(ANGL)=405.014 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1559.842 E(ELEC)=-12170.548 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0001 -----------------------
| Etotal =-9052.335 grad(E)=64.428 E(BOND)=626.140 E(ANGL)=406.160 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1558.472 E(ELEC)=-12162.814 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0003 -----------------------
| Etotal =-9136.004 grad(E)=64.399 E(BOND)=652.284 E(ANGL)=404.302 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1543.034 E(ELEC)=-12255.331 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 391034 intra-atom interactions
--------------- cycle= 19 ------ stepsize= 0.0019 -----------------------
| Etotal =-9290.749 grad(E)=64.847 E(BOND)=982.182 E(ANGL)=477.688 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1498.005 E(ELEC)=-12768.329 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= -0.0005 -----------------------
| Etotal =-9313.797 grad(E)=64.563 E(BOND)=866.853 E(ANGL)=435.608 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1503.160 E(ELEC)=-12639.124 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0011 -----------------------
| Etotal =-9236.229 grad(E)=65.541 E(BOND)=1349.817 E(ANGL)=542.618 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1505.073 E(ELEC)=-13153.443 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-9409.758 grad(E)=64.503 E(BOND)=1006.903 E(ANGL)=422.711 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1495.719 E(ELEC)=-12854.797 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0005 -----------------------
| Etotal =-9509.498 grad(E)=64.388 E(BOND)=943.468 E(ANGL)=406.840 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1504.435 E(ELEC)=-12883.947 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0000 -----------------------
| Etotal =-9509.921 grad(E)=64.406 E(BOND)=941.737 E(ANGL)=409.314 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1505.238 E(ELEC)=-12885.917 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0005 -----------------------
| Etotal =-9570.234 grad(E)=64.354 E(BOND)=824.532 E(ANGL)=399.426 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1516.934 E(ELEC)=-12830.832 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0000 -----------------------
| Etotal =-9570.237 grad(E)=64.353 E(BOND)=825.085 E(ANGL)=399.358 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1516.841 E(ELEC)=-12831.227 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0005 -----------------------
| Etotal =-9616.566 grad(E)=64.296 E(BOND)=736.756 E(ANGL)=409.213 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1510.110 E(ELEC)=-12792.351 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0001 -----------------------
| Etotal =-9619.174 grad(E)=64.311 E(BOND)=716.984 E(ANGL)=416.678 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1508.220 E(ELEC)=-12780.762 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0006 -----------------------
| Etotal =-9670.484 grad(E)=64.306 E(BOND)=759.025 E(ANGL)=426.259 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1506.992 E(ELEC)=-12882.467 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0007 -----------------------
| Etotal =-9688.521 grad(E)=64.457 E(BOND)=825.648 E(ANGL)=455.940 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1507.770 E(ELEC)=-12997.585 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0005 -----------------------
| Etotal =-9768.175 grad(E)=64.456 E(BOND)=808.076 E(ANGL)=411.224 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1514.780 E(ELEC)=-13021.961 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0001 -----------------------
| Etotal =-9770.334 grad(E)=64.514 E(BOND)=809.514 E(ANGL)=410.501 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1516.707 E(ELEC)=-13026.762 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0004 -----------------------
| Etotal =-9872.373 grad(E)=64.379 E(BOND)=791.792 E(ANGL)=410.467 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1541.623 E(ELEC)=-13135.961 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0001 -----------------------
| Etotal =-9879.448 grad(E)=64.465 E(BOND)=795.326 E(ANGL)=427.270 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1551.193 E(ELEC)=-13172.943 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0005 -----------------------
| Etotal =-9960.704 grad(E)=64.462 E(BOND)=833.309 E(ANGL)=447.523 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1607.515 E(ELEC)=-13368.757 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= -0.0001 -----------------------
| Etotal =-9964.914 grad(E)=64.382 E(BOND)=818.582 E(ANGL)=434.116 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1596.520 E(ELEC)=-13333.838 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0004 -----------------------
| Etotal =-10018.651 grad(E)=64.350 E(BOND)=788.598 E(ANGL)=419.328 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1606.612 E(ELEC)=-13352.895 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0002 -----------------------
| Etotal =-10023.730 grad(E)=64.402 E(BOND)=784.358 E(ANGL)=421.989 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1611.035 E(ELEC)=-13360.818 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0005 -----------------------
| Etotal =-10061.108 grad(E)=64.380 E(BOND)=799.115 E(ANGL)=408.014 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1608.748 E(ELEC)=-13396.690 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= -0.0001 -----------------------
| Etotal =-10066.949 grad(E)=64.322 E(BOND)=787.117 E(ANGL)=404.113 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1609.142 E(ELEC)=-13387.028 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| 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 |
-------------------------------------------------------------------------------
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 4339
X-PLOR> vector do (refx=x) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> restraints harmonic
HARMonic> exponent = 2
HARMonic> end
X-PLOR> vector do (harmonic = 0) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (harmonic = 10) (not name h*)
SELRPN: 1631 atoms have been selected out of 4339
X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO)
SELRPN: 0 atoms have been selected out of 4339
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z )
SELRPN: 0 atoms have been selected out of 4339
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X )
SELRPN: 0 atoms have been selected out of 4339
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y )
SELRPN: 0 atoms have been selected out of 4339
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
CONS> interaction ( resname ANI) ( resname ANI)
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
CONS> end
X-PLOR>
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 13017
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 9112 exclusions, 2702 interactions(1-4) and 6410 GB exclusions
NBONDS: found 391315 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 =-10066.949 grad(E)=64.322 E(BOND)=787.117 E(ANGL)=404.113 |
| E(DIHE)=479.390 E(IMPR)=28.141 E(VDW )=1609.142 E(ELEC)=-13387.028 |
| E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=11.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-10127.230 grad(E)=56.498 E(BOND)=777.102 E(ANGL)=403.337 |
| E(DIHE)=479.381 E(IMPR)=28.152 E(VDW )=1559.743 E(ELEC)=-13387.112 |
| E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=11.492 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-10411.973 grad(E)=26.661 E(BOND)=705.155 E(ANGL)=397.550 |
| E(DIHE)=479.309 E(IMPR)=28.240 E(VDW )=1353.421 E(ELEC)=-13387.755 |
| E(HARM)=0.003 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=11.442 |
| 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= 4 ------ stepsize= 0.0000 -----------------------
| Etotal =-10580.155 grad(E)=17.543 E(BOND)=624.586 E(ANGL)=390.510 |
| E(DIHE)=479.217 E(IMPR)=28.356 E(VDW )=1273.705 E(ELEC)=-13388.571 |
| E(HARM)=0.014 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=11.380 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0000 -----------------------
| Etotal =-10745.728 grad(E)=12.967 E(BOND)=505.833 E(ANGL)=378.418 |
| E(DIHE)=479.050 E(IMPR)=28.588 E(VDW )=1240.506 E(ELEC)=-13390.066 |
| E(HARM)=0.056 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=11.266 |
| 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= 6 ------ stepsize= 0.0000 -----------------------
| Etotal =-10831.762 grad(E)=10.802 E(BOND)=447.663 E(ANGL)=366.390 |
| E(DIHE)=478.733 E(IMPR)=28.563 E(VDW )=1229.608 E(ELEC)=-13394.497 |
| E(HARM)=0.154 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=11.048 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0002 -----------------------
| Etotal =-11016.459 grad(E)=7.009 E(BOND)=365.576 E(ANGL)=324.865 |
| E(DIHE)=477.372 E(IMPR)=30.984 E(VDW )=1186.719 E(ELEC)=-13413.715 |
| E(HARM)=1.162 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=10.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0002 -----------------------
| Etotal =-11142.700 grad(E)=4.930 E(BOND)=325.104 E(ANGL)=295.783 |
| E(DIHE)=476.340 E(IMPR)=29.894 E(VDW )=1145.839 E(ELEC)=-13426.973 |
| E(HARM)=1.750 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=9.112 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 391321 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 9 ------ stepsize= 0.0003 -----------------------
| Etotal =-11205.231 grad(E)=6.803 E(BOND)=344.232 E(ANGL)=272.771 |
| E(DIHE)=475.128 E(IMPR)=31.799 E(VDW )=1101.982 E(ELEC)=-13442.868 |
| E(HARM)=3.203 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=8.009 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0005 -----------------------
| Etotal =-11224.908 grad(E)=7.268 E(BOND)=341.009 E(ANGL)=202.292 |
| E(DIHE)=472.142 E(IMPR)=190.057 E(VDW )=1021.395 E(ELEC)=-13466.917 |
| E(HARM)=8.176 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=6.216 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 391402 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 11 ------ stepsize= 0.0045 -----------------------
| Etotal =2983.508 grad(E)=99.969 E(BOND)=12434.249 E(ANGL)=2154.433 |
| E(DIHE)=458.525 E(IMPR)=430.114 E(VDW )=846.438 E(ELEC)=-13646.696 |
| E(HARM)=234.818 E(CDIH)=63.913 E(NCS )=0.000 E(NOE )=7.713 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 391343 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 12 ------ stepsize= 0.0005 -----------------------
| Etotal =-11369.429 grad(E)=6.776 E(BOND)=342.922 E(ANGL)=193.298 |
| E(DIHE)=469.197 E(IMPR)=155.863 E(VDW )=953.139 E(ELEC)=-13507.299 |
| E(HARM)=17.648 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=4.996 |
| 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= 13 ------ stepsize= 0.0000 -----------------------
| Etotal =-11369.676 grad(E)=6.608 E(BOND)=339.034 E(ANGL)=192.585 |
| E(DIHE)=469.308 E(IMPR)=156.637 E(VDW )=955.465 E(ELEC)=-13505.687 |
| E(HARM)=17.157 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=5.031 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0005 -----------------------
| Etotal =-11463.508 grad(E)=6.483 E(BOND)=344.593 E(ANGL)=183.693 |
| E(DIHE)=466.954 E(IMPR)=134.445 E(VDW )=923.669 E(ELEC)=-13546.607 |
| E(HARM)=24.725 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=4.277 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= -0.0001 -----------------------
| Etotal =-11473.480 grad(E)=4.601 E(BOND)=316.344 E(ANGL)=182.349 |
| E(DIHE)=467.504 E(IMPR)=138.812 E(VDW )=930.606 E(ELEC)=-13536.914 |
| E(HARM)=22.654 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=4.437 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0004 -----------------------
| Etotal =-11551.538 grad(E)=2.929 E(BOND)=296.025 E(ANGL)=173.805 |
| E(DIHE)=466.312 E(IMPR)=123.681 E(VDW )=915.282 E(ELEC)=-13559.803 |
| E(HARM)=28.240 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=4.277 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0004 -----------------------
| Etotal =-11577.373 grad(E)=4.330 E(BOND)=311.241 E(ANGL)=173.862 |
| E(DIHE)=465.156 E(IMPR)=113.374 E(VDW )=901.958 E(ELEC)=-13582.815 |
| E(HARM)=35.066 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=4.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0007 -----------------------
| Etotal =-11598.374 grad(E)=7.047 E(BOND)=377.433 E(ANGL)=175.429 |
| E(DIHE)=463.768 E(IMPR)=103.454 E(VDW )=885.093 E(ELEC)=-13656.012 |
| E(HARM)=47.449 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=4.587 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= -0.0003 -----------------------
| Etotal =-11624.508 grad(E)=3.896 E(BOND)=322.122 E(ANGL)=169.022 |
| E(DIHE)=464.350 E(IMPR)=106.361 E(VDW )=891.767 E(ELEC)=-13624.583 |
| E(HARM)=41.621 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=4.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0004 -----------------------
| Etotal =-11666.620 grad(E)=2.979 E(BOND)=322.454 E(ANGL)=160.940 |
| E(DIHE)=464.182 E(IMPR)=99.511 E(VDW )=890.251 E(ELEC)=-13651.985 |
| E(HARM)=43.144 E(CDIH)=0.282 E(NCS )=0.000 E(NOE )=4.600 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0001 -----------------------
| Etotal =-11668.309 grad(E)=3.389 E(BOND)=328.704 E(ANGL)=160.976 |
| E(DIHE)=464.151 E(IMPR)=97.965 E(VDW )=890.007 E(ELEC)=-13658.680 |
| E(HARM)=43.633 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=4.669 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-11707.906 grad(E)=3.114 E(BOND)=313.434 E(ANGL)=155.213 |
| E(DIHE)=463.819 E(IMPR)=93.751 E(VDW )=889.320 E(ELEC)=-13674.694 |
| E(HARM)=46.175 E(CDIH)=0.283 E(NCS )=0.000 E(NOE )=4.794 |
| 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= 23 ------ stepsize= 0.0000 -----------------------
| Etotal =-11707.908 grad(E)=3.136 E(BOND)=313.549 E(ANGL)=155.217 |
| E(DIHE)=463.816 E(IMPR)=93.723 E(VDW )=889.319 E(ELEC)=-13674.809 |
| E(HARM)=46.196 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=4.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0005 -----------------------
| Etotal =-11747.452 grad(E)=2.841 E(BOND)=303.031 E(ANGL)=156.646 |
| E(DIHE)=462.749 E(IMPR)=90.918 E(VDW )=889.451 E(ELEC)=-13706.187 |
| E(HARM)=50.478 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=5.153 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0001 -----------------------
| Etotal =-11748.526 grad(E)=3.350 E(BOND)=305.650 E(ANGL)=158.508 |
| E(DIHE)=462.548 E(IMPR)=90.429 E(VDW )=889.623 E(ELEC)=-13712.309 |
| E(HARM)=51.452 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=5.254 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-11794.347 grad(E)=3.142 E(BOND)=295.712 E(ANGL)=156.041 |
| E(DIHE)=460.402 E(IMPR)=88.191 E(VDW )=889.600 E(ELEC)=-13749.756 |
| E(HARM)=59.065 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=5.980 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0001 -----------------------
| Etotal =-11795.200 grad(E)=3.588 E(BOND)=298.647 E(ANGL)=157.033 |
| E(DIHE)=460.068 E(IMPR)=87.944 E(VDW )=889.758 E(ELEC)=-13755.617 |
| E(HARM)=60.418 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=6.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0006 -----------------------
| Etotal =-11848.887 grad(E)=3.365 E(BOND)=298.811 E(ANGL)=149.831 |
| E(DIHE)=457.748 E(IMPR)=91.144 E(VDW )=889.081 E(ELEC)=-13816.134 |
| E(HARM)=73.262 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=6.864 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0001 -----------------------
| Etotal =-11849.951 grad(E)=3.875 E(BOND)=304.224 E(ANGL)=150.362 |
| E(DIHE)=457.381 E(IMPR)=91.747 E(VDW )=889.185 E(ELEC)=-13826.000 |
| E(HARM)=75.606 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=7.003 |
| 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 391410 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0006 -----------------------
| Etotal =-11906.360 grad(E)=3.440 E(BOND)=323.027 E(ANGL)=154.622 |
| E(DIHE)=455.080 E(IMPR)=93.076 E(VDW )=884.078 E(ELEC)=-13920.129 |
| E(HARM)=95.587 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=7.715 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0000 -----------------------
| Etotal =-11906.400 grad(E)=3.528 E(BOND)=324.591 E(ANGL)=155.085 |
| E(DIHE)=455.019 E(IMPR)=93.126 E(VDW )=883.983 E(ELEC)=-13922.729 |
| E(HARM)=96.192 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=7.738 |
| 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= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-11955.694 grad(E)=3.151 E(BOND)=326.641 E(ANGL)=159.643 |
| E(DIHE)=452.900 E(IMPR)=93.714 E(VDW )=880.733 E(ELEC)=-13991.800 |
| E(HARM)=114.167 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=7.897 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0000 -----------------------
| Etotal =-11955.908 grad(E)=3.359 E(BOND)=329.291 E(ANGL)=160.528 |
| E(DIHE)=452.754 E(IMPR)=93.779 E(VDW )=880.584 E(ELEC)=-13996.689 |
| E(HARM)=115.531 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=7.913 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0006 -----------------------
| Etotal =-12000.232 grad(E)=3.644 E(BOND)=333.122 E(ANGL)=167.019 |
| E(DIHE)=450.940 E(IMPR)=93.186 E(VDW )=879.298 E(ELEC)=-14067.869 |
| E(HARM)=136.062 E(CDIH)=0.202 E(NCS )=0.000 E(NOE )=7.808 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0000 -----------------------
| Etotal =-12000.255 grad(E)=3.562 E(BOND)=332.251 E(ANGL)=166.722 |
| E(DIHE)=450.978 E(IMPR)=93.192 E(VDW )=879.302 E(ELEC)=-14066.293 |
| E(HARM)=135.581 E(CDIH)=0.205 E(NCS )=0.000 E(NOE )=7.808 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0005 -----------------------
| Etotal =-12051.392 grad(E)=3.096 E(BOND)=324.692 E(ANGL)=174.475 |
| E(DIHE)=449.571 E(IMPR)=92.267 E(VDW )=877.018 E(ELEC)=-14133.419 |
| E(HARM)=156.517 E(CDIH)=0.128 E(NCS )=0.000 E(NOE )=7.359 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0001 -----------------------
| Etotal =-12052.623 grad(E)=3.588 E(BOND)=328.999 E(ANGL)=177.524 |
| E(DIHE)=449.329 E(IMPR)=92.213 E(VDW )=876.895 E(ELEC)=-14145.644 |
| E(HARM)=160.600 E(CDIH)=0.150 E(NCS )=0.000 E(NOE )=7.310 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0006 -----------------------
| Etotal =-12097.459 grad(E)=3.735 E(BOND)=324.991 E(ANGL)=187.887 |
| E(DIHE)=447.414 E(IMPR)=92.601 E(VDW )=873.826 E(ELEC)=-14217.713 |
| E(HARM)=186.354 E(CDIH)=0.215 E(NCS )=0.000 E(NOE )=6.966 |
| 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= 39 ------ stepsize= -0.0001 -----------------------
| Etotal =-12098.347 grad(E)=3.250 E(BOND)=320.807 E(ANGL)=185.397 |
| E(DIHE)=447.637 E(IMPR)=92.470 E(VDW )=873.991 E(ELEC)=-14208.826 |
| E(HARM)=182.988 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=6.985 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0006 -----------------------
| Etotal =-12137.891 grad(E)=2.925 E(BOND)=317.989 E(ANGL)=186.959 |
| E(DIHE)=446.602 E(IMPR)=91.395 E(VDW )=871.631 E(ELEC)=-14260.309 |
| E(HARM)=200.882 E(CDIH)=0.162 E(NCS )=0.000 E(NOE )=6.799 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 13017
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-12338.772 grad(E)=2.930 E(BOND)=317.989 E(ANGL)=186.959 |
| E(DIHE)=446.602 E(IMPR)=91.395 E(VDW )=871.631 E(ELEC)=-14260.309 |
| E(HARM)=0.000 E(CDIH)=0.162 E(NCS )=0.000 E(NOE )=6.799 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-12347.461 grad(E)=2.243 E(BOND)=312.666 E(ANGL)=185.061 |
| E(DIHE)=446.588 E(IMPR)=91.201 E(VDW )=872.039 E(ELEC)=-14261.988 |
| E(HARM)=0.006 E(CDIH)=0.172 E(NCS )=0.000 E(NOE )=6.793 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0003 -----------------------
| Etotal =-12357.813 grad(E)=2.290 E(BOND)=310.165 E(ANGL)=181.198 |
| E(DIHE)=446.558 E(IMPR)=90.678 E(VDW )=873.212 E(ELEC)=-14266.704 |
| E(HARM)=0.084 E(CDIH)=0.213 E(NCS )=0.000 E(NOE )=6.783 |
| 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= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-12375.105 grad(E)=1.680 E(BOND)=308.568 E(ANGL)=171.557 |
| E(DIHE)=446.592 E(IMPR)=89.867 E(VDW )=874.595 E(ELEC)=-14273.534 |
| E(HARM)=0.219 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=6.843 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0003 -----------------------
| Etotal =-12380.416 grad(E)=2.433 E(BOND)=314.936 E(ANGL)=165.153 |
| E(DIHE)=446.636 E(IMPR)=89.256 E(VDW )=875.967 E(ELEC)=-14279.977 |
| E(HARM)=0.469 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=6.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0006 -----------------------
| Etotal =-12403.401 grad(E)=2.211 E(BOND)=315.874 E(ANGL)=154.869 |
| E(DIHE)=446.396 E(IMPR)=88.810 E(VDW )=879.179 E(ELEC)=-14297.463 |
| E(HARM)=1.422 E(CDIH)=0.187 E(NCS )=0.000 E(NOE )=7.324 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0000 -----------------------
| Etotal =-12403.406 grad(E)=2.240 E(BOND)=316.085 E(ANGL)=154.825 |
| E(DIHE)=446.394 E(IMPR)=88.811 E(VDW )=879.226 E(ELEC)=-14297.705 |
| E(HARM)=1.441 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=7.331 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0006 -----------------------
| Etotal =-12422.350 grad(E)=2.197 E(BOND)=320.036 E(ANGL)=155.374 |
| E(DIHE)=446.029 E(IMPR)=88.233 E(VDW )=882.058 E(ELEC)=-14324.930 |
| E(HARM)=2.740 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=7.834 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-12422.365 grad(E)=2.137 E(BOND)=319.537 E(ANGL)=155.248 |
| E(DIHE)=446.038 E(IMPR)=88.241 E(VDW )=881.976 E(ELEC)=-14324.190 |
| E(HARM)=2.696 E(CDIH)=0.272 E(NCS )=0.000 E(NOE )=7.818 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0006 -----------------------
| Etotal =-12442.537 grad(E)=2.113 E(BOND)=318.520 E(ANGL)=158.249 |
| E(DIHE)=445.724 E(IMPR)=88.236 E(VDW )=885.998 E(ELEC)=-14352.059 |
| E(HARM)=4.436 E(CDIH)=0.230 E(NCS )=0.000 E(NOE )=8.129 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0001 -----------------------
| Etotal =-12443.159 grad(E)=2.516 E(BOND)=321.045 E(ANGL)=159.567 |
| E(DIHE)=445.662 E(IMPR)=88.278 E(VDW )=886.884 E(ELEC)=-14357.908 |
| E(HARM)=4.886 E(CDIH)=0.224 E(NCS )=0.000 E(NOE )=8.204 |
| 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= 12 ------ stepsize= 0.0005 -----------------------
| Etotal =-12471.498 grad(E)=2.109 E(BOND)=316.410 E(ANGL)=161.818 |
| E(DIHE)=445.027 E(IMPR)=87.820 E(VDW )=892.546 E(ELEC)=-14391.943 |
| E(HARM)=8.109 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=8.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0003 -----------------------
| Etotal =-12475.966 grad(E)=3.004 E(BOND)=322.910 E(ANGL)=165.073 |
| E(DIHE)=444.674 E(IMPR)=87.712 E(VDW )=896.060 E(ELEC)=-14411.884 |
| E(HARM)=10.489 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=8.502 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0006 -----------------------
| Etotal =-12517.955 grad(E)=2.622 E(BOND)=321.781 E(ANGL)=171.416 |
| E(DIHE)=443.275 E(IMPR)=88.503 E(VDW )=905.656 E(ELEC)=-14476.242 |
| E(HARM)=18.950 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=8.440 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0002 -----------------------
| Etotal =-12521.378 grad(E)=3.442 E(BOND)=330.147 E(ANGL)=176.425 |
| E(DIHE)=442.759 E(IMPR)=88.924 E(VDW )=909.676 E(ELEC)=-14501.001 |
| E(HARM)=22.999 E(CDIH)=0.242 E(NCS )=0.000 E(NOE )=8.451 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-12570.503 grad(E)=3.425 E(BOND)=335.176 E(ANGL)=179.613 |
| E(DIHE)=441.276 E(IMPR)=89.820 E(VDW )=925.745 E(ELEC)=-14592.182 |
| E(HARM)=41.698 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=7.909 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0000 -----------------------
| Etotal =-12570.749 grad(E)=3.660 E(BOND)=337.965 E(ANGL)=180.624 |
| E(DIHE)=441.167 E(IMPR)=89.913 E(VDW )=927.094 E(ELEC)=-14599.253 |
| E(HARM)=43.394 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=7.876 |
| 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 392111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 18 ------ stepsize= 0.0006 -----------------------
| Etotal =-12606.863 grad(E)=3.662 E(BOND)=350.028 E(ANGL)=185.341 |
| E(DIHE)=439.461 E(IMPR)=92.363 E(VDW )=945.175 E(ELEC)=-14697.234 |
| E(HARM)=70.145 E(CDIH)=0.305 E(NCS )=0.000 E(NOE )=7.551 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= -0.0001 -----------------------
| Etotal =-12609.542 grad(E)=2.901 E(BOND)=339.911 E(ANGL)=182.547 |
| E(DIHE)=439.804 E(IMPR)=91.801 E(VDW )=941.137 E(ELEC)=-14676.596 |
| E(HARM)=63.964 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=7.593 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0005 -----------------------
| Etotal =-12638.886 grad(E)=2.501 E(BOND)=339.476 E(ANGL)=180.823 |
| E(DIHE)=438.875 E(IMPR)=91.156 E(VDW )=947.606 E(ELEC)=-14721.249 |
| E(HARM)=76.836 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=7.400 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0002 -----------------------
| Etotal =-12641.652 grad(E)=3.192 E(BOND)=346.976 E(ANGL)=181.231 |
| E(DIHE)=438.500 E(IMPR)=90.976 E(VDW )=950.496 E(ELEC)=-14739.993 |
| E(HARM)=82.634 E(CDIH)=0.182 E(NCS )=0.000 E(NOE )=7.345 |
| 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= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-12677.643 grad(E)=2.890 E(BOND)=349.026 E(ANGL)=175.063 |
| E(DIHE)=437.450 E(IMPR)=91.405 E(VDW )=960.708 E(ELEC)=-14802.103 |
| E(HARM)=103.391 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=6.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0001 -----------------------
| Etotal =-12678.137 grad(E)=3.208 E(BOND)=352.267 E(ANGL)=175.120 |
| E(DIHE)=437.315 E(IMPR)=91.542 E(VDW )=962.164 E(ELEC)=-14810.391 |
| E(HARM)=106.364 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=6.950 |
| 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= 24 ------ stepsize= 0.0006 -----------------------
| Etotal =-12717.037 grad(E)=2.883 E(BOND)=341.545 E(ANGL)=170.079 |
| E(DIHE)=436.260 E(IMPR)=93.126 E(VDW )=977.142 E(ELEC)=-14876.814 |
| E(HARM)=133.914 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=6.714 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =-12717.254 grad(E)=3.087 E(BOND)=342.676 E(ANGL)=170.265 |
| E(DIHE)=436.179 E(IMPR)=93.328 E(VDW )=978.437 E(ELEC)=-14882.226 |
| E(HARM)=136.318 E(CDIH)=1.063 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 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-12745.190 grad(E)=3.408 E(BOND)=338.850 E(ANGL)=169.956 |
| E(DIHE)=434.843 E(IMPR)=96.516 E(VDW )=993.465 E(ELEC)=-14954.028 |
| E(HARM)=167.588 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=6.810 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= -0.0001 -----------------------
| Etotal =-12747.031 grad(E)=2.685 E(BOND)=333.991 E(ANGL)=168.916 |
| E(DIHE)=435.101 E(IMPR)=95.731 E(VDW )=990.281 E(ELEC)=-14939.601 |
| E(HARM)=161.001 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=6.770 |
| 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= 28 ------ stepsize= 0.0005 -----------------------
| Etotal =-12771.183 grad(E)=2.313 E(BOND)=335.095 E(ANGL)=166.889 |
| E(DIHE)=434.343 E(IMPR)=95.754 E(VDW )=998.191 E(ELEC)=-14988.852 |
| E(HARM)=180.088 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=6.935 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0000 -----------------------
| Etotal =-12771.314 grad(E)=2.475 E(BOND)=336.595 E(ANGL)=166.977 |
| E(DIHE)=434.285 E(IMPR)=95.774 E(VDW )=998.859 E(ELEC)=-14992.787 |
| E(HARM)=181.673 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=6.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0006 -----------------------
| Etotal =-12793.988 grad(E)=2.367 E(BOND)=344.221 E(ANGL)=162.889 |
| E(DIHE)=433.179 E(IMPR)=94.149 E(VDW )=1005.256 E(ELEC)=-15040.894 |
| E(HARM)=199.586 E(CDIH)=0.350 E(NCS )=0.000 E(NOE )=7.275 |
| 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= 31 ------ stepsize= 0.0001 -----------------------
| Etotal =-12794.337 grad(E)=2.650 E(BOND)=347.498 E(ANGL)=162.742 |
| E(DIHE)=433.028 E(IMPR)=93.952 E(VDW )=1006.222 E(ELEC)=-15047.687 |
| E(HARM)=202.216 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=7.326 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-12823.368 grad(E)=2.244 E(BOND)=349.450 E(ANGL)=160.279 |
| E(DIHE)=431.703 E(IMPR)=90.157 E(VDW )=1014.353 E(ELEC)=-15101.345 |
| E(HARM)=223.735 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=7.909 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-12825.375 grad(E)=2.790 E(BOND)=355.516 E(ANGL)=161.010 |
| E(DIHE)=431.265 E(IMPR)=89.110 E(VDW )=1017.400 E(ELEC)=-15119.874 |
| E(HARM)=231.563 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=8.153 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0007 -----------------------
| Etotal =-12836.587 grad(E)=3.594 E(BOND)=363.544 E(ANGL)=166.913 |
| E(DIHE)=429.895 E(IMPR)=85.783 E(VDW )=1031.670 E(ELEC)=-15187.475 |
| E(HARM)=263.525 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=9.042 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= -0.0003 -----------------------
| Etotal =-12844.388 grad(E)=2.122 E(BOND)=351.092 E(ANGL)=162.849 |
| E(DIHE)=430.409 E(IMPR)=86.787 E(VDW )=1025.846 E(ELEC)=-15161.156 |
| E(HARM)=250.685 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=8.641 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0004 -----------------------
| Etotal =-12859.166 grad(E)=1.764 E(BOND)=343.019 E(ANGL)=161.875 |
| E(DIHE)=429.796 E(IMPR)=85.878 E(VDW )=1027.671 E(ELEC)=-15175.078 |
| E(HARM)=258.716 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=8.585 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0001 -----------------------
| Etotal =-12859.836 grad(E)=2.155 E(BOND)=343.561 E(ANGL)=162.012 |
| E(DIHE)=429.638 E(IMPR)=85.673 E(VDW )=1028.192 E(ELEC)=-15178.747 |
| E(HARM)=260.891 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=8.579 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0005 -----------------------
| Etotal =-12877.183 grad(E)=1.840 E(BOND)=337.019 E(ANGL)=165.316 |
| E(DIHE)=428.407 E(IMPR)=84.741 E(VDW )=1029.501 E(ELEC)=-15203.596 |
| E(HARM)=272.356 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=8.457 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0001 -----------------------
| Etotal =-12877.459 grad(E)=2.082 E(BOND)=337.674 E(ANGL)=166.232 |
| E(DIHE)=428.233 E(IMPR)=84.626 E(VDW )=1029.737 E(ELEC)=-15207.165 |
| E(HARM)=274.067 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=8.449 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 392796 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0006 -----------------------
| Etotal =-12894.069 grad(E)=2.003 E(BOND)=335.897 E(ANGL)=171.305 |
| E(DIHE)=427.257 E(IMPR)=83.453 E(VDW )=1028.344 E(ELEC)=-15232.704 |
| E(HARM)=283.140 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=8.365 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR>
X-PLOR> vector do (mass =50) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (mass=1000) (resname ani)
SELRPN: 0 atoms have been selected out of 4339
X-PLOR> vector do (fbeta = 0) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani)
SELRPN: 4339 atoms have been selected out of 4339
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1631 atoms have been selected out of 4339
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21417 1.63895 -30.21429
velocity [A/ps] : -0.01346 0.00114 -0.00198
ang. mom. [amu A/ps] : -18107.36251 -75615.47114 59951.50210
kin. ener. [Kcal/mol] : 0.04830
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21417 1.63895 -30.21429
velocity [A/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)=-11909.185 E(kin)=1268.024 temperature=98.041 |
| Etotal =-13177.209 grad(E)=2.085 E(BOND)=335.897 E(ANGL)=171.305 |
| E(DIHE)=427.257 E(IMPR)=83.453 E(VDW )=1028.344 E(ELEC)=-15232.704 |
| E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=8.365 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393004 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-10731.225 E(kin)=1124.789 temperature=86.966 |
| Etotal =-11856.014 grad(E)=16.128 E(BOND)=742.707 E(ANGL)=407.426 |
| E(DIHE)=423.679 E(IMPR)=91.627 E(VDW )=1007.923 E(ELEC)=-14967.728 |
| E(HARM)=423.729 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=12.713 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11176.013 E(kin)=1103.804 temperature=85.344 |
| Etotal =-12279.817 grad(E)=12.900 E(BOND)=577.219 E(ANGL)=333.703 |
| E(DIHE)=425.457 E(IMPR)=85.889 E(VDW )=1051.868 E(ELEC)=-15093.404 |
| E(HARM)=325.489 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=12.953 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=372.708 E(kin)=134.469 temperature=10.397 |
| Etotal =307.305 grad(E)=2.450 E(BOND)=76.333 E(ANGL)=61.458 |
| E(DIHE)=1.597 E(IMPR)=2.906 E(VDW )=27.680 E(ELEC)=101.700 |
| E(HARM)=145.023 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=1.867 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 393290 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393649 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393465 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-10931.782 E(kin)=1323.534 temperature=102.333 |
| Etotal =-12255.316 grad(E)=14.827 E(BOND)=571.605 E(ANGL)=396.867 |
| E(DIHE)=427.769 E(IMPR)=89.595 E(VDW )=1104.857 E(ELEC)=-15241.754 |
| E(HARM)=385.177 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=10.041 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10804.725 E(kin)=1333.663 temperature=103.116 |
| Etotal =-12138.388 grad(E)=13.981 E(BOND)=604.860 E(ANGL)=371.217 |
| E(DIHE)=423.774 E(IMPR)=90.989 E(VDW )=1043.941 E(ELEC)=-15105.741 |
| E(HARM)=420.898 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=10.802 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=68.044 E(kin)=102.788 temperature=7.947 |
| Etotal =124.252 grad(E)=1.881 E(BOND)=71.948 E(ANGL)=51.605 |
| E(DIHE)=1.501 E(IMPR)=2.525 E(VDW )=31.343 E(ELEC)=96.443 |
| E(HARM)=20.224 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=0.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10990.369 E(kin)=1218.734 temperature=94.230 |
| Etotal =-12209.103 grad(E)=13.440 E(BOND)=591.039 E(ANGL)=352.460 |
| E(DIHE)=424.615 E(IMPR)=88.439 E(VDW )=1047.904 E(ELEC)=-15099.572 |
| E(HARM)=373.194 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=11.877 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=325.936 E(kin)=165.929 temperature=12.829 |
| Etotal =244.822 grad(E)=2.250 E(BOND)=75.449 E(ANGL)=59.765 |
| E(DIHE)=1.763 E(IMPR)=3.730 E(VDW )=29.833 E(ELEC)=99.298 |
| E(HARM)=114.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=1.799 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 393314 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393314 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-10951.460 E(kin)=1369.575 temperature=105.893 |
| Etotal =-12321.035 grad(E)=12.277 E(BOND)=556.363 E(ANGL)=313.527 |
| E(DIHE)=429.970 E(IMPR)=90.927 E(VDW )=1040.252 E(ELEC)=-15164.443 |
| E(HARM)=397.938 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=12.688 |
| 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)=-10949.297 E(kin)=1298.242 temperature=100.377 |
| Etotal =-12247.539 grad(E)=13.503 E(BOND)=587.968 E(ANGL)=355.707 |
| E(DIHE)=427.629 E(IMPR)=91.884 E(VDW )=1061.971 E(ELEC)=-15175.713 |
| E(HARM)=388.410 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=13.079 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.866 E(kin)=81.452 temperature=6.298 |
| Etotal =78.246 grad(E)=1.499 E(BOND)=64.296 E(ANGL)=37.174 |
| E(DIHE)=2.714 E(IMPR)=2.043 E(VDW )=17.581 E(ELEC)=28.505 |
| E(HARM)=7.898 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.605 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10976.678 E(kin)=1245.236 temperature=96.279 |
| Etotal =-12221.915 grad(E)=13.461 E(BOND)=590.015 E(ANGL)=353.542 |
| E(DIHE)=425.620 E(IMPR)=89.587 E(VDW )=1052.593 E(ELEC)=-15124.953 |
| E(HARM)=378.266 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=12.278 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=266.917 E(kin)=148.227 temperature=11.461 |
| Etotal =205.737 grad(E)=2.031 E(BOND)=71.939 E(ANGL)=53.331 |
| E(DIHE)=2.559 E(IMPR)=3.647 E(VDW )=27.209 E(ELEC)=90.181 |
| E(HARM)=93.468 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=2.177 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393232 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393281 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393230 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10980.500 E(kin)=1241.196 temperature=95.967 |
| Etotal =-12221.695 grad(E)=14.067 E(BOND)=592.725 E(ANGL)=359.861 |
| E(DIHE)=429.465 E(IMPR)=84.267 E(VDW )=1067.247 E(ELEC)=-15154.003 |
| E(HARM)=387.854 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=10.210 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10976.293 E(kin)=1297.060 temperature=100.286 |
| Etotal =-12273.353 grad(E)=13.481 E(BOND)=576.446 E(ANGL)=352.507 |
| E(DIHE)=430.487 E(IMPR)=91.954 E(VDW )=1040.319 E(ELEC)=-15171.350 |
| E(HARM)=394.776 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=10.562 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.125 E(kin)=58.998 temperature=4.562 |
| Etotal =55.796 grad(E)=0.899 E(BOND)=51.312 E(ANGL)=25.039 |
| E(DIHE)=0.836 E(IMPR)=2.898 E(VDW )=13.253 E(ELEC)=25.218 |
| E(HARM)=4.359 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=0.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10976.582 E(kin)=1258.192 temperature=97.281 |
| Etotal =-12234.774 grad(E)=13.466 E(BOND)=586.623 E(ANGL)=353.283 |
| E(DIHE)=426.837 E(IMPR)=90.179 E(VDW )=1049.525 E(ELEC)=-15136.552 |
| E(HARM)=382.393 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=11.849 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=231.237 E(kin)=133.612 temperature=10.331 |
| Etotal =181.715 grad(E)=1.816 E(BOND)=67.632 E(ANGL)=47.855 |
| E(DIHE)=3.086 E(IMPR)=3.623 E(VDW )=25.048 E(ELEC)=81.621 |
| E(HARM)=81.290 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=2.065 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21630 1.64403 -30.21250
velocity [A/ps] : 0.00376 0.03049 0.00218
ang. mom. [amu A/ps] : 194909.06442 -75509.64705 -1938.42373
kin. ener. [Kcal/mol] : 0.24599
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: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1631 atoms have been selected out of 4339
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21630 1.64403 -30.21250
velocity [A/ps] : -0.01294 0.05483 -0.00978
ang. mom. [amu A/ps] : -390.84288 -43278.82815 40520.98587
kin. ener. [Kcal/mol] : 0.84779
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21630 1.64403 -30.21250
velocity [A/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)=-9985.869 E(kin)=2623.680 temperature=202.857 |
| Etotal =-12609.549 grad(E)=13.828 E(BOND)=592.725 E(ANGL)=359.861 |
| E(DIHE)=429.465 E(IMPR)=84.267 E(VDW )=1067.247 E(ELEC)=-15154.003 |
| E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=10.210 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393249 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393682 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-8314.006 E(kin)=2424.826 temperature=187.482 |
| Etotal =-10738.831 grad(E)=23.060 E(BOND)=1161.723 E(ANGL)=629.590 |
| E(DIHE)=430.581 E(IMPR)=94.898 E(VDW )=986.933 E(ELEC)=-14834.381 |
| E(HARM)=775.363 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=14.394 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8960.542 E(kin)=2313.134 temperature=178.846 |
| Etotal =-11273.677 grad(E)=20.510 E(BOND)=942.401 E(ANGL)=571.073 |
| E(DIHE)=430.326 E(IMPR)=89.816 E(VDW )=1057.424 E(ELEC)=-15012.701 |
| E(HARM)=633.528 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=12.924 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=554.469 E(kin)=177.671 temperature=13.737 |
| Etotal =465.485 grad(E)=1.892 E(BOND)=101.076 E(ANGL)=74.318 |
| E(DIHE)=0.862 E(IMPR)=2.505 E(VDW )=50.762 E(ELEC)=122.921 |
| E(HARM)=275.383 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.606 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393993 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394210 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-8430.926 E(kin)=2574.536 temperature=199.057 |
| Etotal =-11005.462 grad(E)=22.725 E(BOND)=1002.531 E(ANGL)=703.453 |
| E(DIHE)=429.280 E(IMPR)=94.284 E(VDW )=1170.926 E(ELEC)=-15142.496 |
| E(HARM)=716.923 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=16.912 |
| 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)=-8356.797 E(kin)=2611.265 temperature=201.897 |
| Etotal =-10968.062 grad(E)=21.831 E(BOND)=1014.475 E(ANGL)=627.347 |
| E(DIHE)=427.380 E(IMPR)=94.965 E(VDW )=1074.846 E(ELEC)=-14956.860 |
| E(HARM)=731.766 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=15.944 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=39.506 E(kin)=102.644 temperature=7.936 |
| Etotal =107.064 grad(E)=1.217 E(BOND)=75.918 E(ANGL)=53.271 |
| E(DIHE)=1.497 E(IMPR)=3.182 E(VDW )=49.616 E(ELEC)=92.743 |
| E(HARM)=15.210 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=0.699 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8658.669 E(kin)=2462.200 temperature=190.372 |
| Etotal =-11120.869 grad(E)=21.170 E(BOND)=978.438 E(ANGL)=599.210 |
| E(DIHE)=428.853 E(IMPR)=92.391 E(VDW )=1066.135 E(ELEC)=-14984.780 |
| E(HARM)=682.647 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=14.434 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=495.606 E(kin)=208.019 temperature=16.084 |
| Etotal =370.701 grad(E)=1.722 E(BOND)=96.377 E(ANGL)=70.513 |
| E(DIHE)=1.914 E(IMPR)=3.851 E(VDW )=50.943 E(ELEC)=112.406 |
| E(HARM)=201.113 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=1.953 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 393975 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393753 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-8388.246 E(kin)=2607.033 temperature=201.570 |
| Etotal =-10995.279 grad(E)=21.313 E(BOND)=1003.443 E(ANGL)=616.998 |
| E(DIHE)=432.901 E(IMPR)=91.573 E(VDW )=1044.826 E(ELEC)=-14943.827 |
| E(HARM)=740.257 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=14.841 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8418.271 E(kin)=2579.391 temperature=199.433 |
| Etotal =-10997.662 grad(E)=21.662 E(BOND)=1009.030 E(ANGL)=629.188 |
| E(DIHE)=428.152 E(IMPR)=91.449 E(VDW )=1120.376 E(ELEC)=-14998.906 |
| E(HARM)=704.589 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=16.617 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.626 E(kin)=82.573 temperature=6.384 |
| Etotal =81.943 grad(E)=1.024 E(BOND)=70.260 E(ANGL)=41.048 |
| E(DIHE)=2.376 E(IMPR)=3.296 E(VDW )=43.525 E(ELEC)=63.127 |
| E(HARM)=16.756 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=1.624 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8578.537 E(kin)=2501.264 temperature=193.392 |
| Etotal =-11079.800 grad(E)=21.334 E(BOND)=988.635 E(ANGL)=609.203 |
| E(DIHE)=428.619 E(IMPR)=92.077 E(VDW )=1084.215 E(ELEC)=-14989.489 |
| E(HARM)=689.961 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=15.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=420.367 E(kin)=184.858 temperature=14.293 |
| Etotal =311.809 grad(E)=1.543 E(BOND)=89.699 E(ANGL)=63.844 |
| E(DIHE)=2.105 E(IMPR)=3.702 E(VDW )=54.912 E(ELEC)=98.975 |
| E(HARM)=164.817 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=2.117 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 393437 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393581 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393600 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8408.907 E(kin)=2621.781 temperature=202.710 |
| Etotal =-11030.688 grad(E)=20.988 E(BOND)=963.821 E(ANGL)=605.709 |
| E(DIHE)=435.882 E(IMPR)=95.168 E(VDW )=1090.215 E(ELEC)=-14932.778 |
| E(HARM)=691.168 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=18.610 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8385.845 E(kin)=2591.330 temperature=200.356 |
| Etotal =-10977.175 grad(E)=21.747 E(BOND)=1004.429 E(ANGL)=626.966 |
| E(DIHE)=435.212 E(IMPR)=93.083 E(VDW )=1079.808 E(ELEC)=-14959.589 |
| E(HARM)=725.291 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=15.732 |
| 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)=11.939 E(kin)=57.957 temperature=4.481 |
| Etotal =56.884 grad(E)=0.631 E(BOND)=59.859 E(ANGL)=30.453 |
| E(DIHE)=1.282 E(IMPR)=1.620 E(VDW )=25.060 E(ELEC)=43.738 |
| E(HARM)=22.989 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.481 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8530.364 E(kin)=2523.780 temperature=195.133 |
| Etotal =-11054.144 grad(E)=21.437 E(BOND)=992.584 E(ANGL)=613.644 |
| E(DIHE)=430.268 E(IMPR)=92.328 E(VDW )=1083.113 E(ELEC)=-14982.014 |
| E(HARM)=698.793 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=15.304 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=373.536 E(kin)=167.303 temperature=12.935 |
| Etotal =275.140 grad(E)=1.385 E(BOND)=83.528 E(ANGL)=57.863 |
| E(DIHE)=3.448 E(IMPR)=3.335 E(VDW )=49.216 E(ELEC)=89.403 |
| E(HARM)=144.013 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=1.992 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21820 1.63959 -30.21851
velocity [A/ps] : -0.02445 0.04318 0.05816
ang. mom. [amu A/ps] : 55306.80040 30529.95407 95818.30431
kin. ener. [Kcal/mol] : 1.51538
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: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1631 atoms have been selected out of 4339
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21820 1.63959 -30.21851
velocity [A/ps] : 0.03068 -0.04213 0.01613
ang. mom. [amu A/ps] : -44861.92769 13525.67116-107010.43937
kin. ener. [Kcal/mol] : 0.77159
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21820 1.63959 -30.21851
velocity [A/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)=-7747.225 E(kin)=3974.631 temperature=307.310 |
| Etotal =-11721.856 grad(E)=20.613 E(BOND)=963.821 E(ANGL)=605.709 |
| E(DIHE)=435.882 E(IMPR)=95.168 E(VDW )=1090.215 E(ELEC)=-14932.778 |
| E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=18.610 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393637 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393873 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-5661.109 E(kin)=3695.616 temperature=285.737 |
| Etotal =-9356.725 grad(E)=28.709 E(BOND)=1594.820 E(ANGL)=935.429 |
| E(DIHE)=433.429 E(IMPR)=109.512 E(VDW )=984.798 E(ELEC)=-14577.034 |
| E(HARM)=1139.667 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=17.558 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6541.548 E(kin)=3536.300 temperature=273.419 |
| Etotal =-10077.848 grad(E)=26.389 E(BOND)=1328.530 E(ANGL)=829.760 |
| E(DIHE)=435.079 E(IMPR)=99.448 E(VDW )=1058.491 E(ELEC)=-14726.307 |
| E(HARM)=874.986 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=19.771 |
| 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 50 steps -----------------------
| E(kin)+E(total)=699.078 E(kin)=186.685 temperature=14.434 |
| Etotal =619.780 grad(E)=1.750 E(BOND)=115.101 E(ANGL)=92.887 |
| E(DIHE)=1.990 E(IMPR)=5.843 E(VDW )=65.944 E(ELEC)=158.328 |
| E(HARM)=383.355 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=2.177 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 394185 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394234 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394127 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-5769.617 E(kin)=3840.199 temperature=296.916 |
| Etotal =-9609.816 grad(E)=28.713 E(BOND)=1448.658 E(ANGL)=1008.669 |
| E(DIHE)=434.877 E(IMPR)=101.713 E(VDW )=1186.739 E(ELEC)=-14802.604 |
| E(HARM)=991.857 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=17.797 |
| 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)=-5709.620 E(kin)=3902.513 temperature=301.734 |
| Etotal =-9612.134 grad(E)=27.909 E(BOND)=1451.699 E(ANGL)=916.556 |
| E(DIHE)=432.549 E(IMPR)=100.648 E(VDW )=1103.463 E(ELEC)=-14655.520 |
| E(HARM)=1017.413 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=18.751 |
| 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)=48.530 E(kin)=103.981 temperature=8.040 |
| Etotal =110.673 grad(E)=1.164 E(BOND)=88.369 E(ANGL)=63.315 |
| E(DIHE)=3.824 E(IMPR)=2.533 E(VDW )=59.493 E(ELEC)=78.394 |
| E(HARM)=37.458 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.701 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-6125.584 E(kin)=3719.407 temperature=287.576 |
| Etotal =-9844.991 grad(E)=27.149 E(BOND)=1390.115 E(ANGL)=873.158 |
| E(DIHE)=433.814 E(IMPR)=100.048 E(VDW )=1080.977 E(ELEC)=-14690.913 |
| E(HARM)=946.200 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=19.261 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=646.961 E(kin)=237.402 temperature=18.355 |
| Etotal =502.405 grad(E)=1.670 E(BOND)=119.671 E(ANGL)=90.564 |
| E(DIHE)=3.300 E(IMPR)=4.543 E(VDW )=66.705 E(ELEC)=129.844 |
| E(HARM)=281.520 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=3.079 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 394108 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394082 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-5723.759 E(kin)=3868.100 temperature=299.073 |
| Etotal =-9591.858 grad(E)=27.737 E(BOND)=1425.071 E(ANGL)=895.509 |
| E(DIHE)=433.270 E(IMPR)=109.222 E(VDW )=1042.433 E(ELEC)=-14556.286 |
| E(HARM)=1032.424 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=23.463 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5759.767 E(kin)=3872.508 temperature=299.414 |
| Etotal =-9632.275 grad(E)=27.811 E(BOND)=1422.683 E(ANGL)=915.689 |
| E(DIHE)=431.836 E(IMPR)=103.732 E(VDW )=1100.359 E(ELEC)=-14630.509 |
| E(HARM)=999.228 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=22.122 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.659 E(kin)=76.203 temperature=5.892 |
| Etotal =77.738 grad(E)=0.828 E(BOND)=67.218 E(ANGL)=47.020 |
| E(DIHE)=1.742 E(IMPR)=2.868 E(VDW )=36.466 E(ELEC)=50.887 |
| E(HARM)=15.743 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=1.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-6003.645 E(kin)=3770.440 temperature=291.522 |
| Etotal =-9774.086 grad(E)=27.370 E(BOND)=1400.971 E(ANGL)=887.335 |
| E(DIHE)=433.155 E(IMPR)=101.276 E(VDW )=1087.438 E(ELEC)=-14670.778 |
| E(HARM)=963.876 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=20.215 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=555.760 E(kin)=211.465 temperature=16.350 |
| Etotal =424.668 grad(E)=1.478 E(BOND)=106.251 E(ANGL)=81.282 |
| E(DIHE)=3.024 E(IMPR)=4.418 E(VDW )=59.103 E(ELEC)=113.638 |
| E(HARM)=231.394 E(CDIH)=1.298 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 |
-------------------------------------------------------------------------------
NBONDS: found 393911 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393836 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393781 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5856.929 E(kin)=3964.344 temperature=306.514 |
| Etotal =-9821.273 grad(E)=26.907 E(BOND)=1353.811 E(ANGL)=853.274 |
| E(DIHE)=438.160 E(IMPR)=102.374 E(VDW )=1096.748 E(ELEC)=-14625.375 |
| E(HARM)=937.632 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=20.139 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5775.626 E(kin)=3904.625 temperature=301.897 |
| Etotal =-9680.251 grad(E)=27.774 E(BOND)=1426.571 E(ANGL)=905.249 |
| E(DIHE)=441.440 E(IMPR)=106.257 E(VDW )=1062.627 E(ELEC)=-14653.546 |
| E(HARM)=1008.079 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=21.157 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.402 E(kin)=52.678 temperature=4.073 |
| Etotal =70.446 grad(E)=0.526 E(BOND)=72.570 E(ANGL)=30.724 |
| E(DIHE)=4.290 E(IMPR)=1.799 E(VDW )=24.391 E(ELEC)=58.698 |
| E(HARM)=49.811 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=3.435 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5946.640 E(kin)=3803.987 temperature=294.116 |
| Etotal =-9750.627 grad(E)=27.471 E(BOND)=1407.371 E(ANGL)=891.814 |
| E(DIHE)=435.226 E(IMPR)=102.521 E(VDW )=1081.235 E(ELEC)=-14666.470 |
| E(HARM)=974.927 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=20.450 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=491.783 E(kin)=193.928 temperature=14.994 |
| Etotal =371.684 grad(E)=1.318 E(BOND)=99.531 E(ANGL)=72.466 |
| E(DIHE)=4.932 E(IMPR)=4.483 E(VDW )=53.703 E(ELEC)=102.967 |
| E(HARM)=202.840 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=3.135 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21497 1.64166 -30.22044
velocity [A/ps] : 0.03448 0.03331 -0.02831
ang. mom. [amu A/ps] :-236924.42750 27577.72254 -26403.79540
kin. ener. [Kcal/mol] : 0.80365
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: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1631 atoms have been selected out of 4339
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21497 1.64166 -30.22044
velocity [A/ps] : -0.02255 0.02776 0.01030
ang. mom. [amu A/ps] :-206133.94896 172723.04265 114265.52399
kin. ener. [Kcal/mol] : 0.35904
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21497 1.64166 -30.22044
velocity [A/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)=-5619.497 E(kin)=5139.408 temperature=397.368 |
| Etotal =-10758.905 grad(E)=26.439 E(BOND)=1353.811 E(ANGL)=853.274 |
| E(DIHE)=438.160 E(IMPR)=102.374 E(VDW )=1096.748 E(ELEC)=-14625.375 |
| E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=20.139 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393826 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393751 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393804 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-3057.707 E(kin)=5017.380 temperature=387.933 |
| Etotal =-8075.086 grad(E)=33.806 E(BOND)=1935.114 E(ANGL)=1195.171 |
| E(DIHE)=436.271 E(IMPR)=110.790 E(VDW )=929.554 E(ELEC)=-14124.643 |
| E(HARM)=1412.069 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=28.325 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-4132.348 E(kin)=4753.134 temperature=367.502 |
| Etotal =-8885.481 grad(E)=31.563 E(BOND)=1748.016 E(ANGL)=1085.051 |
| E(DIHE)=439.812 E(IMPR)=107.670 E(VDW )=1054.951 E(ELEC)=-14455.149 |
| E(HARM)=1104.386 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=26.668 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=864.101 E(kin)=210.762 temperature=16.296 |
| Etotal =761.652 grad(E)=1.610 E(BOND)=141.643 E(ANGL)=84.480 |
| E(DIHE)=4.738 E(IMPR)=6.653 E(VDW )=83.253 E(ELEC)=180.947 |
| E(HARM)=494.464 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=2.501 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393942 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393899 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-3031.875 E(kin)=5177.095 temperature=400.282 |
| Etotal =-8208.970 grad(E)=34.373 E(BOND)=1968.482 E(ANGL)=1229.021 |
| E(DIHE)=438.678 E(IMPR)=110.686 E(VDW )=1210.089 E(ELEC)=-14485.807 |
| E(HARM)=1292.689 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=24.633 |
| 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)=-3010.838 E(kin)=5174.722 temperature=400.098 |
| Etotal =-8185.560 grad(E)=33.411 E(BOND)=1913.102 E(ANGL)=1201.376 |
| E(DIHE)=433.645 E(IMPR)=108.901 E(VDW )=1054.333 E(ELEC)=-14269.724 |
| E(HARM)=1349.654 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=19.859 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.615 E(kin)=63.564 temperature=4.915 |
| Etotal =62.718 grad(E)=0.559 E(BOND)=67.554 E(ANGL)=42.335 |
| E(DIHE)=2.265 E(IMPR)=1.837 E(VDW )=90.391 E(ELEC)=100.235 |
| E(HARM)=30.059 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=3.409 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-3571.593 E(kin)=4963.928 temperature=383.800 |
| Etotal =-8535.521 grad(E)=32.487 E(BOND)=1830.559 E(ANGL)=1143.213 |
| E(DIHE)=436.729 E(IMPR)=108.286 E(VDW )=1054.642 E(ELEC)=-14362.437 |
| E(HARM)=1227.020 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=23.264 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=829.374 E(kin)=262.040 temperature=20.260 |
| Etotal =643.814 grad(E)=1.518 E(BOND)=138.298 E(ANGL)=88.586 |
| E(DIHE)=4.826 E(IMPR)=4.919 E(VDW )=86.896 E(ELEC)=173.176 |
| E(HARM)=371.131 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=4.531 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393987 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393812 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393781 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-3032.740 E(kin)=5114.487 temperature=395.441 |
| Etotal =-8147.227 grad(E)=33.474 E(BOND)=1894.454 E(ANGL)=1231.828 |
| E(DIHE)=439.519 E(IMPR)=109.134 E(VDW )=1040.787 E(ELEC)=-14221.303 |
| E(HARM)=1322.558 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=32.413 |
| 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)=-3123.482 E(kin)=5170.255 temperature=399.753 |
| Etotal =-8293.738 grad(E)=33.218 E(BOND)=1893.412 E(ANGL)=1195.216 |
| E(DIHE)=437.421 E(IMPR)=105.924 E(VDW )=1105.839 E(ELEC)=-14324.382 |
| E(HARM)=1262.897 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=25.927 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.662 E(kin)=86.949 temperature=6.723 |
| Etotal =96.205 grad(E)=0.718 E(BOND)=73.010 E(ANGL)=36.447 |
| E(DIHE)=1.840 E(IMPR)=4.597 E(VDW )=56.000 E(ELEC)=83.618 |
| E(HARM)=28.314 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=3.629 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-3422.223 E(kin)=5032.704 temperature=389.118 |
| Etotal =-8454.926 grad(E)=32.731 E(BOND)=1851.510 E(ANGL)=1160.548 |
| E(DIHE)=436.960 E(IMPR)=107.499 E(VDW )=1071.707 E(ELEC)=-14349.752 |
| E(HARM)=1238.979 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=24.152 |
| 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)=709.771 E(kin)=240.327 temperature=18.582 |
| Etotal =540.747 grad(E)=1.352 E(BOND)=124.120 E(ANGL)=79.217 |
| E(DIHE)=4.094 E(IMPR)=4.941 E(VDW )=81.620 E(ELEC)=150.485 |
| E(HARM)=303.939 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=4.433 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393885 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393845 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393865 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3136.183 E(kin)=5281.978 temperature=408.391 |
| Etotal =-8418.161 grad(E)=32.387 E(BOND)=1819.328 E(ANGL)=1161.179 |
| E(DIHE)=443.930 E(IMPR)=101.650 E(VDW )=1096.811 E(ELEC)=-14307.478 |
| E(HARM)=1238.669 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=22.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3049.477 E(kin)=5194.193 temperature=401.604 |
| Etotal =-8243.669 grad(E)=33.287 E(BOND)=1897.068 E(ANGL)=1206.755 |
| E(DIHE)=446.936 E(IMPR)=106.225 E(VDW )=1035.536 E(ELEC)=-14262.998 |
| E(HARM)=1299.352 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=23.759 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.230 E(kin)=49.536 temperature=3.830 |
| Etotal =69.605 grad(E)=0.429 E(BOND)=66.246 E(ANGL)=41.106 |
| E(DIHE)=4.035 E(IMPR)=3.294 E(VDW )=30.547 E(ELEC)=59.035 |
| E(HARM)=41.171 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=3.874 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3329.036 E(kin)=5073.076 temperature=392.239 |
| Etotal =-8402.112 grad(E)=32.870 E(BOND)=1862.900 E(ANGL)=1172.100 |
| E(DIHE)=439.454 E(IMPR)=107.180 E(VDW )=1062.665 E(ELEC)=-14328.063 |
| E(HARM)=1254.072 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=24.053 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=635.776 E(kin)=220.954 temperature=17.084 |
| Etotal =478.419 grad(E)=1.214 E(BOND)=114.195 E(ANGL)=74.359 |
| E(DIHE)=5.942 E(IMPR)=4.618 E(VDW )=73.993 E(ELEC)=138.805 |
| E(HARM)=265.314 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=4.303 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.20773 1.63833 -30.22036
velocity [A/ps] : -0.00733 -0.09810 0.02959
ang. mom. [amu A/ps] : 8898.79746-238439.26307 137673.06716
kin. ener. [Kcal/mol] : 2.73621
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: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1631 atoms have been selected out of 4339
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.20773 1.63833 -30.22036
velocity [A/ps] : 0.00372 0.05811 -0.02807
ang. mom. [amu A/ps] : 130170.59088-233504.00870 -22437.49127
kin. ener. [Kcal/mol] : 1.08336
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.20773 1.63833 -30.22036
velocity [A/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)=-3257.287 E(kin)=6399.544 temperature=494.799 |
| Etotal =-9656.830 grad(E)=31.888 E(BOND)=1819.328 E(ANGL)=1161.179 |
| E(DIHE)=443.930 E(IMPR)=101.650 E(VDW )=1096.811 E(ELEC)=-14307.478 |
| E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=22.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393741 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393972 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394214 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-364.362 E(kin)=6266.009 temperature=484.474 |
| Etotal =-6630.370 grad(E)=38.078 E(BOND)=2336.741 E(ANGL)=1563.954 |
| E(DIHE)=440.877 E(IMPR)=119.037 E(VDW )=946.834 E(ELEC)=-13864.792 |
| E(HARM)=1783.528 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=38.757 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1673.607 E(kin)=5989.899 temperature=463.126 |
| Etotal =-7663.507 grad(E)=35.729 E(BOND)=2137.896 E(ANGL)=1389.539 |
| E(DIHE)=441.870 E(IMPR)=113.817 E(VDW )=1056.761 E(ELEC)=-14149.981 |
| E(HARM)=1315.327 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=27.391 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=973.598 E(kin)=211.816 temperature=16.377 |
| Etotal =903.709 grad(E)=1.576 E(BOND)=150.543 E(ANGL)=103.658 |
| E(DIHE)=1.979 E(IMPR)=9.394 E(VDW )=88.949 E(ELEC)=177.196 |
| E(HARM)=599.883 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=11.196 |
| 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 394382 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394485 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394506 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-416.781 E(kin)=6453.400 temperature=498.963 |
| Etotal =-6870.181 grad(E)=38.110 E(BOND)=2406.784 E(ANGL)=1536.011 |
| E(DIHE)=446.271 E(IMPR)=115.083 E(VDW )=1176.210 E(ELEC)=-14130.609 |
| E(HARM)=1543.752 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=34.966 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-336.198 E(kin)=6481.162 temperature=501.109 |
| Etotal =-6817.361 grad(E)=37.715 E(BOND)=2338.946 E(ANGL)=1522.367 |
| E(DIHE)=443.438 E(IMPR)=119.367 E(VDW )=1012.675 E(ELEC)=-13873.347 |
| E(HARM)=1585.333 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=29.167 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=49.858 E(kin)=72.050 temperature=5.571 |
| Etotal =91.125 grad(E)=0.552 E(BOND)=96.402 E(ANGL)=53.030 |
| E(DIHE)=2.553 E(IMPR)=3.794 E(VDW )=84.282 E(ELEC)=112.921 |
| E(HARM)=80.215 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=6.129 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1004.903 E(kin)=6235.531 temperature=482.118 |
| Etotal =-7240.434 grad(E)=36.722 E(BOND)=2238.421 E(ANGL)=1455.953 |
| E(DIHE)=442.654 E(IMPR)=116.592 E(VDW )=1034.718 E(ELEC)=-14011.664 |
| E(HARM)=1450.330 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=28.279 |
| 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 100 steps -----------------------
| E(kin)+E(total)=960.393 E(kin)=292.170 temperature=22.590 |
| Etotal =769.083 grad(E)=1.543 E(BOND)=161.504 E(ANGL)=105.780 |
| E(DIHE)=2.415 E(IMPR)=7.682 E(VDW )=89.407 E(ELEC)=202.994 |
| E(HARM)=448.746 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=9.069 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 394343 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394234 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394148 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393919 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-412.623 E(kin)=6397.581 temperature=494.647 |
| Etotal =-6810.204 grad(E)=37.930 E(BOND)=2374.902 E(ANGL)=1563.561 |
| E(DIHE)=438.892 E(IMPR)=115.088 E(VDW )=1031.452 E(ELEC)=-13934.162 |
| E(HARM)=1572.216 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=23.044 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-432.881 E(kin)=6464.027 temperature=499.784 |
| Etotal =-6896.909 grad(E)=37.498 E(BOND)=2318.094 E(ANGL)=1492.940 |
| E(DIHE)=438.696 E(IMPR)=116.172 E(VDW )=1096.919 E(ELEC)=-13936.211 |
| E(HARM)=1548.123 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=23.780 |
| 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 50 steps -----------------------
| E(kin)+E(total)=10.898 E(kin)=53.674 temperature=4.150 |
| Etotal =55.360 grad(E)=0.478 E(BOND)=71.596 E(ANGL)=51.732 |
| E(DIHE)=5.050 E(IMPR)=5.010 E(VDW )=64.092 E(ELEC)=82.625 |
| E(HARM)=22.031 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=3.010 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-814.229 E(kin)=6311.696 temperature=488.006 |
| Etotal =-7125.925 grad(E)=36.981 E(BOND)=2264.979 E(ANGL)=1468.282 |
| E(DIHE)=441.335 E(IMPR)=116.452 E(VDW )=1055.452 E(ELEC)=-13986.513 |
| E(HARM)=1482.928 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=26.779 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=829.250 E(kin)=263.575 temperature=20.379 |
| Etotal =649.285 grad(E)=1.340 E(BOND)=143.207 E(ANGL)=93.036 |
| E(DIHE)=3.984 E(IMPR)=6.910 E(VDW )=86.937 E(ELEC)=176.101 |
| E(HARM)=369.507 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=7.896 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 393820 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393870 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394042 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-460.956 E(kin)=6637.162 temperature=513.171 |
| Etotal =-7098.118 grad(E)=36.648 E(BOND)=2202.227 E(ANGL)=1434.508 |
| E(DIHE)=450.532 E(IMPR)=113.356 E(VDW )=1052.742 E(ELEC)=-13864.688 |
| E(HARM)=1476.467 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=31.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-403.398 E(kin)=6479.655 temperature=500.993 |
| Etotal =-6883.054 grad(E)=37.558 E(BOND)=2301.966 E(ANGL)=1517.779 |
| E(DIHE)=441.983 E(IMPR)=117.134 E(VDW )=994.458 E(ELEC)=-13848.065 |
| E(HARM)=1557.167 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=31.030 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.610 E(kin)=57.294 temperature=4.430 |
| Etotal =65.828 grad(E)=0.473 E(BOND)=84.418 E(ANGL)=49.862 |
| E(DIHE)=5.931 E(IMPR)=5.179 E(VDW )=38.554 E(ELEC)=70.455 |
| E(HARM)=47.663 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=4.880 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-711.521 E(kin)=6353.686 temperature=491.253 |
| Etotal =-7065.207 grad(E)=37.125 E(BOND)=2274.225 E(ANGL)=1480.656 |
| E(DIHE)=441.497 E(IMPR)=116.622 E(VDW )=1040.203 E(ELEC)=-13951.901 |
| E(HARM)=1501.487 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=27.842 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=739.916 E(kin)=241.275 temperature=18.655 |
| Etotal =572.994 grad(E)=1.211 E(BOND)=131.982 E(ANGL)=87.021 |
| E(DIHE)=4.558 E(IMPR)=6.527 E(VDW )=82.083 E(ELEC)=167.612 |
| E(HARM)=322.495 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=7.490 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.02085 -0.02351 -0.01656
ang. mom. [amu A/ps] : 208340.31860 17299.02150 -32710.42578
kin. ener. [Kcal/mol] : 0.32705
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: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
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, $kharm - 4))
X-PLOR> vector do (refx=x) (not resname ANI)
X-PLOR> vector do (refy=y) (not resname ANI)
X-PLOR> vector do (refz=z) (not resname ANI)
X-PLOR> end loop heat
X-PLOR>
X-PLOR>
X-PLOR>
X-PLOR> ! refinement at high T:
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
CONS> end
X-PLOR>
X-PLOR> vector do (harm = 0) (not resname ANI)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.03260 0.01065 -0.06778
ang. mom. [amu A/ps] : -41902.12299-226119.75424 178532.94016
kin. ener. [Kcal/mol] : 1.49615
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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 9112 exclusions, 2702 interactions(1-4) and 6410 GB exclusions
NBONDS: found 394084 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)=-1115.732 E(kin)=6557.789 temperature=507.034 |
| Etotal =-7673.521 grad(E)=36.162 E(BOND)=2202.227 E(ANGL)=1434.508 |
| E(DIHE)=1351.597 E(IMPR)=113.356 E(VDW )=1052.742 E(ELEC)=-13864.688 |
| E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=31.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 393887 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393888 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393916 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394119 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1014.548 E(kin)=6487.730 temperature=501.617 |
| Etotal =-7502.277 grad(E)=36.195 E(BOND)=2153.929 E(ANGL)=1644.251 |
| E(DIHE)=1113.532 E(IMPR)=133.681 E(VDW )=904.880 E(ELEC)=-13484.566 |
| E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=28.598 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1053.748 E(kin)=6452.993 temperature=498.931 |
| Etotal =-7506.741 grad(E)=36.107 E(BOND)=2199.343 E(ANGL)=1549.461 |
| E(DIHE)=1212.579 E(IMPR)=130.004 E(VDW )=1031.692 E(ELEC)=-13665.592 |
| E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=30.420 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=79.083 E(kin)=78.729 temperature=6.087 |
| Etotal =101.594 grad(E)=0.300 E(BOND)=81.733 E(ANGL)=57.576 |
| E(DIHE)=66.178 E(IMPR)=8.123 E(VDW )=70.214 E(ELEC)=141.763 |
| E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=4.644 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 394256 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394651 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 394992 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 395182 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 395618 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1240.945 E(kin)=6462.933 temperature=499.700 |
| Etotal =-7703.878 grad(E)=36.134 E(BOND)=2090.748 E(ANGL)=1616.771 |
| E(DIHE)=1048.949 E(IMPR)=118.790 E(VDW )=621.176 E(ELEC)=-13250.842 |
| E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=47.104 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1182.919 E(kin)=6495.424 temperature=502.212 |
| Etotal =-7678.343 grad(E)=35.849 E(BOND)=2156.681 E(ANGL)=1580.147 |
| E(DIHE)=1055.837 E(IMPR)=139.469 E(VDW )=790.699 E(ELEC)=-13445.085 |
| E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=38.337 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=69.934 E(kin)=45.979 temperature=3.555 |
| Etotal =59.554 grad(E)=0.217 E(BOND)=71.373 E(ANGL)=27.275 |
| E(DIHE)=19.975 E(IMPR)=7.705 E(VDW )=83.843 E(ELEC)=89.721 |
| E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=9.806 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1118.333 E(kin)=6474.208 temperature=500.572 |
| Etotal =-7592.542 grad(E)=35.978 E(BOND)=2178.012 E(ANGL)=1564.804 |
| E(DIHE)=1134.208 E(IMPR)=134.737 E(VDW )=911.196 E(ELEC)=-13555.338 |
| E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=34.378 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=98.710 E(kin)=67.869 temperature=5.248 |
| Etotal =119.565 grad(E)=0.292 E(BOND)=79.638 E(ANGL)=47.591 |
| E(DIHE)=92.365 E(IMPR)=9.223 E(VDW )=143.175 E(ELEC)=161.954 |
| E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=8.633 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 396097 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 396632 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 397369 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 398054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 399050 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1465.376 E(kin)=6515.309 temperature=503.749 |
| Etotal =-7980.685 grad(E)=35.185 E(BOND)=2044.066 E(ANGL)=1608.536 |
| E(DIHE)=1010.001 E(IMPR)=137.649 E(VDW )=705.483 E(ELEC)=-13539.571 |
| E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=49.699 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1361.988 E(kin)=6493.763 temperature=502.083 |
| Etotal =-7855.751 grad(E)=35.646 E(BOND)=2124.973 E(ANGL)=1569.399 |
| E(DIHE)=1030.248 E(IMPR)=124.070 E(VDW )=677.732 E(ELEC)=-13432.473 |
| E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=43.475 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=72.815 E(kin)=46.838 temperature=3.621 |
| Etotal =82.260 grad(E)=0.260 E(BOND)=66.963 E(ANGL)=39.232 |
| E(DIHE)=14.030 E(IMPR)=6.015 E(VDW )=28.725 E(ELEC)=96.634 |
| E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=8.384 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-1199.552 E(kin)=6480.727 temperature=501.076 |
| Etotal =-7680.278 grad(E)=35.867 E(BOND)=2160.332 E(ANGL)=1566.336 |
| E(DIHE)=1099.555 E(IMPR)=131.181 E(VDW )=833.375 E(ELEC)=-13514.383 |
| E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=37.410 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=146.478 E(kin)=62.346 temperature=4.820 |
| Etotal =164.868 grad(E)=0.322 E(BOND)=79.674 E(ANGL)=45.029 |
| E(DIHE)=90.304 E(IMPR)=9.698 E(VDW )=161.411 E(ELEC)=154.769 |
| E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=9.566 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 399718 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 400804 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 401837 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 402668 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 403728 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1599.357 E(kin)=6460.883 temperature=499.541 |
| Etotal =-8060.240 grad(E)=35.389 E(BOND)=2144.693 E(ANGL)=1563.648 |
| E(DIHE)=1017.537 E(IMPR)=147.957 E(VDW )=848.825 E(ELEC)=-13837.785 |
| E(HARM)=0.000 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=43.776 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1539.107 E(kin)=6483.812 temperature=501.314 |
| Etotal =-8022.919 grad(E)=35.355 E(BOND)=2107.291 E(ANGL)=1578.457 |
| E(DIHE)=1015.736 E(IMPR)=144.037 E(VDW )=787.355 E(ELEC)=-13707.701 |
| E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=43.590 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.073 E(kin)=43.852 temperature=3.391 |
| Etotal =59.801 grad(E)=0.242 E(BOND)=73.135 E(ANGL)=34.266 |
| E(DIHE)=4.795 E(IMPR)=4.417 E(VDW )=39.978 E(ELEC)=89.151 |
| E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=7.980 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1284.441 E(kin)=6481.498 temperature=501.135 |
| Etotal =-7765.939 grad(E)=35.739 E(BOND)=2147.072 E(ANGL)=1569.366 |
| E(DIHE)=1078.600 E(IMPR)=134.395 E(VDW )=821.870 E(ELEC)=-13562.713 |
| E(HARM)=0.000 E(CDIH)=6.516 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=195.495 E(kin)=58.291 temperature=4.507 |
| Etotal =208.070 grad(E)=0.376 E(BOND)=81.398 E(ANGL)=42.916 |
| E(DIHE)=86.250 E(IMPR)=10.316 E(VDW )=142.607 E(ELEC)=164.193 |
| E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=9.577 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 404744 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406118 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 407331 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 408429 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 250 at 1.00000 ps --------------------------------
| E(kin)+E(total)=-1651.977 E(kin)=6493.369 temperature=502.053 |
| Etotal =-8145.345 grad(E)=35.174 E(BOND)=2130.232 E(ANGL)=1607.828 |
| E(DIHE)=1007.048 E(IMPR)=142.209 E(VDW )=817.509 E(ELEC)=-13889.577 |
| E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=36.090 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1645.156 E(kin)=6473.501 temperature=500.517 |
| Etotal =-8118.657 grad(E)=35.174 E(BOND)=2104.303 E(ANGL)=1587.484 |
| E(DIHE)=1016.864 E(IMPR)=149.435 E(VDW )=842.376 E(ELEC)=-13863.587 |
| E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=38.463 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.072 E(kin)=41.281 temperature=3.192 |
| Etotal =44.216 grad(E)=0.189 E(BOND)=71.158 E(ANGL)=31.725 |
| E(DIHE)=7.821 E(IMPR)=5.191 E(VDW )=22.770 E(ELEC)=51.656 |
| E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=5.364 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 250 steps -----------------------------
| E(kin)+E(total)=-1356.584 E(kin)=6479.899 temperature=501.012 |
| Etotal =-7836.482 grad(E)=35.626 E(BOND)=2138.518 E(ANGL)=1572.990 |
| E(DIHE)=1066.253 E(IMPR)=137.403 E(VDW )=825.971 E(ELEC)=-13622.887 |
| E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=38.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 250 steps -----------------------
| E(kin)+E(total)=227.024 E(kin)=55.402 temperature=4.284 |
| Etotal =234.374 grad(E)=0.414 E(BOND)=81.276 E(ANGL)=41.560 |
| E(DIHE)=81.076 E(IMPR)=11.256 E(VDW )=128.220 E(ELEC)=191.272 |
| E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=8.897 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 409672 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 410668 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 411638 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 412662 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 413607 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 300 at 1.20000 ps --------------------------------
| E(kin)+E(total)=-1795.836 E(kin)=6469.576 temperature=500.213 |
| Etotal =-8265.412 grad(E)=35.069 E(BOND)=2178.530 E(ANGL)=1565.409 |
| E(DIHE)=1006.869 E(IMPR)=138.422 E(VDW )=824.190 E(ELEC)=-14028.007 |
| E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=46.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1713.456 E(kin)=6483.694 temperature=501.305 |
| Etotal =-8197.150 grad(E)=35.113 E(BOND)=2094.276 E(ANGL)=1582.894 |
| E(DIHE)=1010.741 E(IMPR)=140.718 E(VDW )=812.140 E(ELEC)=-13892.489 |
| E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=48.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.958 E(kin)=32.109 temperature=2.483 |
| Etotal =47.893 grad(E)=0.226 E(BOND)=69.587 E(ANGL)=24.825 |
| E(DIHE)=9.731 E(IMPR)=4.727 E(VDW )=19.279 E(ELEC)=55.711 |
| E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=4.809 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 300 steps -----------------------------
| E(kin)+E(total)=-1416.062 E(kin)=6480.531 temperature=501.060 |
| Etotal =-7896.594 grad(E)=35.541 E(BOND)=2131.145 E(ANGL)=1574.640 |
| E(DIHE)=1057.001 E(IMPR)=137.956 E(VDW )=823.666 E(ELEC)=-13667.821 |
| E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=40.385 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 300 steps -----------------------
| E(kin)+E(total)=246.573 E(kin)=52.265 temperature=4.041 |
| Etotal =253.427 grad(E)=0.434 E(BOND)=81.141 E(ANGL)=39.443 |
| E(DIHE)=76.952 E(IMPR)=10.528 E(VDW )=117.426 E(ELEC)=202.731 |
| E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=9.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 414720 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 416140 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 417262 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 418220 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 350 at 1.40000 ps --------------------------------
| E(kin)+E(total)=-1845.340 E(kin)=6459.400 temperature=499.427 |
| Etotal =-8304.741 grad(E)=34.788 E(BOND)=2133.092 E(ANGL)=1550.820 |
| E(DIHE)=1030.605 E(IMPR)=148.680 E(VDW )=775.458 E(ELEC)=-13985.988 |
| E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=37.342 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1836.908 E(kin)=6471.874 temperature=500.391 |
| Etotal =-8308.782 grad(E)=35.028 E(BOND)=2074.359 E(ANGL)=1575.025 |
| E(DIHE)=1010.489 E(IMPR)=141.201 E(VDW )=782.838 E(ELEC)=-13939.767 |
| E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=42.134 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.830 E(kin)=28.681 temperature=2.218 |
| Etotal =30.221 grad(E)=0.142 E(BOND)=69.621 E(ANGL)=22.696 |
| E(DIHE)=10.156 E(IMPR)=7.131 E(VDW )=28.595 E(ELEC)=54.998 |
| E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=5.577 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 350 steps -----------------------------
| E(kin)+E(total)=-1476.183 E(kin)=6479.295 temperature=500.965 |
| Etotal =-7955.478 grad(E)=35.468 E(BOND)=2123.032 E(ANGL)=1574.695 |
| E(DIHE)=1050.356 E(IMPR)=138.419 E(VDW )=817.833 E(ELEC)=-13706.670 |
| E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=40.635 |
| 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 350 steps -----------------------
| E(kin)+E(total)=271.786 E(kin)=49.680 temperature=3.841 |
| Etotal =275.653 grad(E)=0.443 E(BOND)=82.040 E(ANGL)=37.511 |
| E(DIHE)=73.180 E(IMPR)=10.176 E(VDW )=110.181 E(ELEC)=211.462 |
| E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=8.641 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 419431 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 420548 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 421491 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 422639 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 423587 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 400 at 1.60000 ps --------------------------------
| E(kin)+E(total)=-1976.273 E(kin)=6524.824 temperature=504.485 |
| Etotal =-8501.097 grad(E)=34.417 E(BOND)=2116.450 E(ANGL)=1553.680 |
| E(DIHE)=1032.892 E(IMPR)=159.605 E(VDW )=791.332 E(ELEC)=-14189.060 |
| E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=27.946 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1894.929 E(kin)=6484.334 temperature=501.354 |
| Etotal =-8379.263 grad(E)=34.942 E(BOND)=2069.824 E(ANGL)=1577.036 |
| E(DIHE)=1032.178 E(IMPR)=158.552 E(VDW )=799.327 E(ELEC)=-14055.694 |
| E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=35.905 |
| 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)=49.501 E(kin)=27.302 temperature=2.111 |
| Etotal =59.514 grad(E)=0.205 E(BOND)=57.899 E(ANGL)=26.428 |
| E(DIHE)=10.051 E(IMPR)=4.697 E(VDW )=25.743 E(ELEC)=69.515 |
| E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=5.571 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 400 steps -----------------------------
| E(kin)+E(total)=-1528.526 E(kin)=6479.925 temperature=501.014 |
| Etotal =-8008.451 grad(E)=35.402 E(BOND)=2116.381 E(ANGL)=1574.988 |
| E(DIHE)=1048.084 E(IMPR)=140.936 E(VDW )=815.520 E(ELEC)=-13750.298 |
| E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=40.044 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 400 steps -----------------------
| E(kin)+E(total)=290.033 E(kin)=47.492 temperature=3.672 |
| Etotal =294.232 grad(E)=0.455 E(BOND)=81.351 E(ANGL)=36.319 |
| E(DIHE)=68.809 E(IMPR)=11.735 E(VDW )=103.647 E(ELEC)=230.336 |
| E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=8.465 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 424523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 425624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 426777 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 427983 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 429404 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 450 at 1.80000 ps --------------------------------
| E(kin)+E(total)=-1946.474 E(kin)=6471.721 temperature=500.379 |
| Etotal =-8418.194 grad(E)=34.529 E(BOND)=2135.687 E(ANGL)=1565.833 |
| E(DIHE)=973.789 E(IMPR)=138.460 E(VDW )=819.308 E(ELEC)=-14094.390 |
| E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=40.773 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1949.464 E(kin)=6461.647 temperature=499.600 |
| Etotal =-8411.111 grad(E)=34.917 E(BOND)=2062.925 E(ANGL)=1579.770 |
| E(DIHE)=1014.779 E(IMPR)=150.758 E(VDW )=781.356 E(ELEC)=-14045.215 |
| E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=38.815 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.670 E(kin)=36.828 temperature=2.847 |
| Etotal =42.630 grad(E)=0.337 E(BOND)=59.652 E(ANGL)=29.614 |
| E(DIHE)=17.934 E(IMPR)=7.468 E(VDW )=35.987 E(ELEC)=86.925 |
| E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 450 steps -----------------------------
| E(kin)+E(total)=-1575.297 E(kin)=6477.894 temperature=500.856 |
| Etotal =-8053.191 grad(E)=35.348 E(BOND)=2110.442 E(ANGL)=1575.519 |
| E(DIHE)=1044.384 E(IMPR)=142.027 E(VDW )=811.724 E(ELEC)=-13783.067 |
| E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=39.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 450 steps -----------------------
| E(kin)+E(total)=303.876 E(kin)=46.782 temperature=3.617 |
| Etotal =305.235 grad(E)=0.469 E(BOND)=80.995 E(ANGL)=35.669 |
| E(DIHE)=65.984 E(IMPR)=11.753 E(VDW )=99.037 E(ELEC)=237.885 |
| E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=8.147 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 430529 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 431792 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 433031 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 434073 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 435148 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 500 at 2.00000 ps --------------------------------
| E(kin)+E(total)=-1960.883 E(kin)=6470.645 temperature=500.296 |
| Etotal =-8431.528 grad(E)=35.024 E(BOND)=2140.056 E(ANGL)=1515.739 |
| E(DIHE)=973.110 E(IMPR)=150.488 E(VDW )=750.216 E(ELEC)=-14006.170 |
| E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=41.814 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1937.210 E(kin)=6469.914 temperature=500.240 |
| Etotal =-8407.124 grad(E)=34.973 E(BOND)=2075.457 E(ANGL)=1563.236 |
| E(DIHE)=972.256 E(IMPR)=144.651 E(VDW )=781.190 E(ELEC)=-13991.199 |
| E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=42.707 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.451 E(kin)=29.734 temperature=2.299 |
| Etotal =34.080 grad(E)=0.218 E(BOND)=76.069 E(ANGL)=29.490 |
| E(DIHE)=5.783 E(IMPR)=6.587 E(VDW )=14.358 E(ELEC)=50.073 |
| E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=4.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 500 steps -----------------------------
| E(kin)+E(total)=-1611.488 E(kin)=6477.096 temperature=500.795 |
| Etotal =-8088.584 grad(E)=35.311 E(BOND)=2106.943 E(ANGL)=1574.291 |
| E(DIHE)=1037.171 E(IMPR)=142.289 E(VDW )=808.671 E(ELEC)=-13803.880 |
| E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=40.187 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 500 steps -----------------------
| E(kin)+E(total)=308.094 E(kin)=45.430 temperature=3.513 |
| Etotal =308.613 grad(E)=0.464 E(BOND)=81.197 E(ANGL)=35.292 |
| E(DIHE)=66.257 E(IMPR)=11.370 E(VDW )=94.509 E(ELEC)=234.691 |
| E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=7.921 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 436238 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 437210 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 438589 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 439793 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 550 at 2.20000 ps --------------------------------
| E(kin)+E(total)=-2033.623 E(kin)=6446.146 temperature=498.402 |
| Etotal =-8479.769 grad(E)=35.024 E(BOND)=2126.431 E(ANGL)=1534.420 |
| E(DIHE)=986.563 E(IMPR)=140.569 E(VDW )=773.846 E(ELEC)=-14080.890 |
| E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=36.024 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1986.161 E(kin)=6474.684 temperature=500.608 |
| Etotal =-8460.845 grad(E)=34.997 E(BOND)=2080.967 E(ANGL)=1532.329 |
| E(DIHE)=992.960 E(IMPR)=141.746 E(VDW )=748.021 E(ELEC)=-14004.831 |
| E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=43.225 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.580 E(kin)=32.638 temperature=2.524 |
| Etotal =40.233 grad(E)=0.184 E(BOND)=67.998 E(ANGL)=21.184 |
| E(DIHE)=8.219 E(IMPR)=9.637 E(VDW )=20.787 E(ELEC)=74.165 |
| E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=3.871 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 550 steps -----------------------------
| E(kin)+E(total)=-1645.550 E(kin)=6476.877 temperature=500.778 |
| Etotal =-8122.426 grad(E)=35.282 E(BOND)=2104.582 E(ANGL)=1570.476 |
| E(DIHE)=1033.152 E(IMPR)=142.240 E(VDW )=803.157 E(ELEC)=-13822.148 |
| E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=40.463 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 550 steps -----------------------
| E(kin)+E(total)=312.968 E(kin)=44.425 temperature=3.435 |
| Etotal =313.342 grad(E)=0.455 E(BOND)=80.435 E(ANGL)=36.313 |
| E(DIHE)=64.487 E(IMPR)=11.225 E(VDW )=91.996 E(ELEC)=232.185 |
| E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=7.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 440837 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 442131 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 443577 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 444891 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 600 at 2.40000 ps --------------------------------
| E(kin)+E(total)=-1928.681 E(kin)=6589.921 temperature=509.518 |
| Etotal =-8518.602 grad(E)=34.636 E(BOND)=2056.752 E(ANGL)=1555.336 |
| E(DIHE)=972.316 E(IMPR)=139.355 E(VDW )=707.128 E(ELEC)=-13988.352 |
| E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=33.249 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1982.142 E(kin)=6456.932 temperature=499.236 |
| Etotal =-8439.074 grad(E)=35.032 E(BOND)=2074.525 E(ANGL)=1543.119 |
| E(DIHE)=984.024 E(IMPR)=142.876 E(VDW )=726.773 E(ELEC)=-13951.785 |
| E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=37.517 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=48.085 E(kin)=41.761 temperature=3.229 |
| Etotal =60.184 grad(E)=0.258 E(BOND)=71.968 E(ANGL)=32.125 |
| E(DIHE)=5.716 E(IMPR)=9.357 E(VDW )=25.752 E(ELEC)=48.753 |
| E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.706 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 600 steps -----------------------------
| E(kin)+E(total)=-1673.599 E(kin)=6475.214 temperature=500.649 |
| Etotal =-8148.813 grad(E)=35.261 E(BOND)=2102.077 E(ANGL)=1568.197 |
| E(DIHE)=1029.058 E(IMPR)=142.293 E(VDW )=796.792 E(ELEC)=-13832.951 |
| E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=40.218 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 600 steps -----------------------
| E(kin)+E(total)=314.060 E(kin)=44.552 temperature=3.445 |
| Etotal =312.990 grad(E)=0.447 E(BOND)=80.195 E(ANGL)=36.769 |
| E(DIHE)=63.239 E(IMPR)=11.082 E(VDW )=90.879 E(ELEC)=225.609 |
| E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=7.486 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 446189 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 447239 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 448403 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 449937 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 451411 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 650 at 2.60000 ps --------------------------------
| E(kin)+E(total)=-2106.568 E(kin)=6422.582 temperature=496.580 |
| Etotal =-8529.150 grad(E)=35.013 E(BOND)=2067.569 E(ANGL)=1562.781 |
| E(DIHE)=984.671 E(IMPR)=130.216 E(VDW )=679.769 E(ELEC)=-13982.015 |
| E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=24.047 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2052.876 E(kin)=6485.497 temperature=501.444 |
| Etotal =-8538.373 grad(E)=34.925 E(BOND)=2066.398 E(ANGL)=1523.202 |
| E(DIHE)=985.465 E(IMPR)=138.539 E(VDW )=663.439 E(ELEC)=-13956.143 |
| E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=35.017 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.236 E(kin)=32.866 temperature=2.541 |
| Etotal =42.504 grad(E)=0.198 E(BOND)=58.447 E(ANGL)=25.172 |
| E(DIHE)=5.813 E(IMPR)=6.474 E(VDW )=14.869 E(ELEC)=51.902 |
| E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=6.322 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 650 steps -----------------------------
| E(kin)+E(total)=-1702.774 E(kin)=6476.005 temperature=500.710 |
| Etotal =-8178.780 grad(E)=35.235 E(BOND)=2099.333 E(ANGL)=1564.735 |
| E(DIHE)=1025.704 E(IMPR)=142.004 E(VDW )=786.534 E(ELEC)=-13842.428 |
| E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=39.818 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 650 steps -----------------------
| E(kin)+E(total)=318.473 E(kin)=43.849 temperature=3.390 |
| Etotal =318.342 grad(E)=0.442 E(BOND)=79.307 E(ANGL)=37.953 |
| E(DIHE)=61.879 E(IMPR)=10.844 E(VDW )=94.357 E(ELEC)=219.702 |
| E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=7.531 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 452849 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 453987 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 455289 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 456518 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 700 at 2.80000 ps --------------------------------
| E(kin)+E(total)=-2069.671 E(kin)=6603.796 temperature=510.591 |
| Etotal =-8673.467 grad(E)=34.485 E(BOND)=1974.281 E(ANGL)=1519.919 |
| E(DIHE)=986.901 E(IMPR)=132.059 E(VDW )=674.969 E(ELEC)=-13997.537 |
| E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=31.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2052.831 E(kin)=6465.358 temperature=499.887 |
| Etotal =-8518.189 grad(E)=34.949 E(BOND)=2066.541 E(ANGL)=1534.834 |
| E(DIHE)=996.648 E(IMPR)=128.807 E(VDW )=702.130 E(ELEC)=-13984.496 |
| E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=32.249 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.990 E(kin)=41.317 temperature=3.195 |
| Etotal =43.921 grad(E)=0.197 E(BOND)=64.495 E(ANGL)=30.731 |
| E(DIHE)=8.533 E(IMPR)=2.599 E(VDW )=25.235 E(ELEC)=53.071 |
| E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=3.818 |
| 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 700 steps -----------------------------
| E(kin)+E(total)=-1727.778 E(kin)=6475.245 temperature=500.652 |
| Etotal =-8203.023 grad(E)=35.215 E(BOND)=2096.990 E(ANGL)=1562.600 |
| E(DIHE)=1023.629 E(IMPR)=141.062 E(VDW )=780.505 E(ELEC)=-13852.575 |
| E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=39.277 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 700 steps -----------------------
| E(kin)+E(total)=319.926 E(kin)=43.759 temperature=3.383 |
| Etotal =319.189 grad(E)=0.436 E(BOND)=78.796 E(ANGL)=38.266 |
| E(DIHE)=60.139 E(IMPR)=11.010 E(VDW )=93.730 E(ELEC)=215.316 |
| E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=7.584 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 457653 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 458828 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 459837 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 461354 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 750 at 3.00000 ps --------------------------------
| E(kin)+E(total)=-2136.448 E(kin)=6506.354 temperature=503.057 |
| Etotal =-8642.802 grad(E)=34.798 E(BOND)=2008.882 E(ANGL)=1565.912 |
| E(DIHE)=981.684 E(IMPR)=135.316 E(VDW )=646.421 E(ELEC)=-14022.149 |
| E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=38.586 |
| 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)=-2128.938 E(kin)=6474.074 temperature=500.561 |
| Etotal =-8603.012 grad(E)=34.799 E(BOND)=2046.677 E(ANGL)=1532.467 |
| E(DIHE)=977.117 E(IMPR)=133.569 E(VDW )=635.421 E(ELEC)=-13974.308 |
| E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=41.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.709 E(kin)=48.343 temperature=3.738 |
| Etotal =48.738 grad(E)=0.356 E(BOND)=54.211 E(ANGL)=27.611 |
| E(DIHE)=8.873 E(IMPR)=2.229 E(VDW )=12.588 E(ELEC)=43.407 |
| E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=7.084 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 750 steps -----------------------------
| E(kin)+E(total)=-1754.522 E(kin)=6475.167 temperature=500.646 |
| Etotal =-8229.689 grad(E)=35.187 E(BOND)=2093.636 E(ANGL)=1560.591 |
| E(DIHE)=1020.528 E(IMPR)=140.562 E(VDW )=770.833 E(ELEC)=-13860.691 |
| E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=39.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 750 steps -----------------------
| E(kin)+E(total)=324.922 E(kin)=44.081 temperature=3.408 |
| Etotal =324.350 grad(E)=0.443 E(BOND)=78.411 E(ANGL)=38.393 |
| E(DIHE)=59.292 E(IMPR)=10.815 E(VDW )=97.570 E(ELEC)=210.518 |
| E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=7.570 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 462811 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 464133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 465761 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467019 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468301 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 800 at 3.20000 ps --------------------------------
| E(kin)+E(total)=-2300.260 E(kin)=6480.516 temperature=501.059 |
| Etotal =-8780.776 grad(E)=34.488 E(BOND)=1924.940 E(ANGL)=1553.264 |
| E(DIHE)=975.622 E(IMPR)=120.708 E(VDW )=659.189 E(ELEC)=-14058.006 |
| E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=35.658 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2212.273 E(kin)=6486.298 temperature=501.506 |
| Etotal =-8698.572 grad(E)=34.700 E(BOND)=2040.843 E(ANGL)=1530.016 |
| E(DIHE)=966.767 E(IMPR)=137.986 E(VDW )=679.001 E(ELEC)=-14091.386 |
| E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=34.078 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=40.590 E(kin)=47.831 temperature=3.698 |
| Etotal =62.170 grad(E)=0.258 E(BOND)=56.723 E(ANGL)=25.601 |
| E(DIHE)=6.785 E(IMPR)=8.055 E(VDW )=35.509 E(ELEC)=44.382 |
| E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=2.582 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 800 steps -----------------------------
| E(kin)+E(total)=-1783.132 E(kin)=6475.863 temperature=500.699 |
| Etotal =-8258.994 grad(E)=35.157 E(BOND)=2090.337 E(ANGL)=1558.680 |
| E(DIHE)=1017.168 E(IMPR)=140.401 E(VDW )=765.093 E(ELEC)=-13875.109 |
| E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=39.085 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 800 steps -----------------------
| E(kin)+E(total)=333.701 E(kin)=44.406 temperature=3.433 |
| Etotal =334.292 grad(E)=0.450 E(BOND)=78.285 E(ANGL)=38.440 |
| E(DIHE)=58.890 E(IMPR)=10.682 E(VDW )=97.457 E(ELEC)=211.635 |
| E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=7.471 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 469566 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470753 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471860 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472466 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 850 at 3.40000 ps --------------------------------
| E(kin)+E(total)=-2234.603 E(kin)=6449.942 temperature=498.695 |
| Etotal =-8684.545 grad(E)=34.477 E(BOND)=1958.087 E(ANGL)=1531.701 |
| E(DIHE)=955.765 E(IMPR)=149.871 E(VDW )=630.491 E(ELEC)=-13970.455 |
| E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=54.065 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2245.304 E(kin)=6458.278 temperature=499.340 |
| Etotal =-8703.582 grad(E)=34.669 E(BOND)=2039.045 E(ANGL)=1512.890 |
| E(DIHE)=978.133 E(IMPR)=138.119 E(VDW )=619.939 E(ELEC)=-14036.689 |
| E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=41.417 |
| 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)=32.663 E(kin)=43.388 temperature=3.355 |
| Etotal =47.592 grad(E)=0.291 E(BOND)=51.654 E(ANGL)=25.649 |
| E(DIHE)=10.909 E(IMPR)=8.017 E(VDW )=30.492 E(ELEC)=48.537 |
| E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=8.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 850 steps -----------------------------
| E(kin)+E(total)=-1810.318 E(kin)=6474.828 temperature=500.619 |
| Etotal =-8285.146 grad(E)=35.128 E(BOND)=2087.319 E(ANGL)=1555.986 |
| E(DIHE)=1014.872 E(IMPR)=140.267 E(VDW )=756.555 E(ELEC)=-13884.614 |
| E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=39.222 |
| 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 850 steps -----------------------
| E(kin)+E(total)=341.605 E(kin)=44.540 temperature=3.444 |
| Etotal =340.960 grad(E)=0.457 E(BOND)=77.914 E(ANGL)=39.313 |
| E(DIHE)=57.925 E(IMPR)=10.558 E(VDW )=100.799 E(ELEC)=209.138 |
| E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=7.533 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473268 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474272 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475173 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475980 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 900 at 3.60000 ps --------------------------------
| E(kin)+E(total)=-2292.606 E(kin)=6494.305 temperature=502.125 |
| Etotal =-8786.911 grad(E)=34.091 E(BOND)=1938.030 E(ANGL)=1506.720 |
| E(DIHE)=966.894 E(IMPR)=127.316 E(VDW )=758.686 E(ELEC)=-14127.246 |
| E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=39.024 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2219.287 E(kin)=6474.170 temperature=500.569 |
| Etotal =-8693.457 grad(E)=34.662 E(BOND)=2046.814 E(ANGL)=1529.471 |
| E(DIHE)=968.421 E(IMPR)=141.567 E(VDW )=691.660 E(ELEC)=-14110.787 |
| E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=34.577 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.858 E(kin)=44.051 temperature=3.406 |
| Etotal =63.304 grad(E)=0.412 E(BOND)=51.560 E(ANGL)=33.430 |
| E(DIHE)=5.332 E(IMPR)=6.627 E(VDW )=46.240 E(ELEC)=81.395 |
| E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=5.979 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 900 steps -----------------------------
| E(kin)+E(total)=-1833.039 E(kin)=6474.792 temperature=500.617 |
| Etotal =-8307.830 grad(E)=35.102 E(BOND)=2085.069 E(ANGL)=1554.513 |
| E(DIHE)=1012.291 E(IMPR)=140.339 E(VDW )=752.949 E(ELEC)=-13897.179 |
| E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=38.964 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 900 steps -----------------------
| E(kin)+E(total)=345.067 E(kin)=44.513 temperature=3.442 |
| Etotal =344.623 grad(E)=0.467 E(BOND)=77.247 E(ANGL)=39.479 |
| E(DIHE)=57.304 E(IMPR)=10.383 E(VDW )=99.678 E(ELEC)=210.620 |
| E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=7.530 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 476927 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 477548 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478564 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479255 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480002 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 950 at 3.80000 ps --------------------------------
| E(kin)+E(total)=-2379.059 E(kin)=6471.815 temperature=500.386 |
| Etotal =-8850.874 grad(E)=34.186 E(BOND)=1991.875 E(ANGL)=1459.367 |
| E(DIHE)=979.463 E(IMPR)=141.697 E(VDW )=792.823 E(ELEC)=-14256.473 |
| E(HARM)=0.000 E(CDIH)=7.133 E(NCS )=0.000 E(NOE )=33.240 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2348.475 E(kin)=6477.841 temperature=500.852 |
| Etotal =-8826.316 grad(E)=34.393 E(BOND)=2022.239 E(ANGL)=1520.167 |
| E(DIHE)=976.125 E(IMPR)=138.109 E(VDW )=732.217 E(ELEC)=-14259.313 |
| E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=39.592 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.368 E(kin)=39.392 temperature=3.046 |
| Etotal =47.601 grad(E)=0.381 E(BOND)=54.877 E(ANGL)=35.842 |
| E(DIHE)=9.526 E(IMPR)=9.842 E(VDW )=34.761 E(ELEC)=42.179 |
| E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=6.434 |
| 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 950 steps -----------------------------
| E(kin)+E(total)=-1860.167 E(kin)=6474.952 temperature=500.629 |
| Etotal =-8335.119 grad(E)=35.065 E(BOND)=2081.762 E(ANGL)=1552.706 |
| E(DIHE)=1010.388 E(IMPR)=140.222 E(VDW )=751.858 E(ELEC)=-13916.239 |
| E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=38.997 |
| 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 950 steps -----------------------
| E(kin)+E(total)=355.114 E(kin)=44.263 temperature=3.422 |
| Etotal =355.018 grad(E)=0.489 E(BOND)=77.514 E(ANGL)=40.037 |
| E(DIHE)=56.400 E(IMPR)=10.367 E(VDW )=97.457 E(ELEC)=220.587 |
| E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=7.478 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 480635 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481147 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481538 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1000 at 4.00000 ps --------------------------------
| E(kin)+E(total)=-2274.800 E(kin)=6534.287 temperature=505.217 |
| Etotal =-8809.087 grad(E)=34.573 E(BOND)=1986.533 E(ANGL)=1546.746 |
| E(DIHE)=974.594 E(IMPR)=144.735 E(VDW )=701.613 E(ELEC)=-14195.589 |
| E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=30.307 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2309.305 E(kin)=6456.382 temperature=499.193 |
| Etotal =-8765.687 grad(E)=34.466 E(BOND)=2017.480 E(ANGL)=1542.508 |
| E(DIHE)=978.033 E(IMPR)=135.356 E(VDW )=755.356 E(ELEC)=-14239.126 |
| E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=38.983 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.268 E(kin)=38.270 temperature=2.959 |
| Etotal =40.693 grad(E)=0.254 E(BOND)=45.666 E(ANGL)=38.260 |
| E(DIHE)=6.851 E(IMPR)=5.595 E(VDW )=34.716 E(ELEC)=60.556 |
| E(HARM)=0.000 E(CDIH)=2.695 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1000 steps -----------------------------
| E(kin)+E(total)=-1882.624 E(kin)=6474.024 temperature=500.557 |
| Etotal =-8356.647 grad(E)=35.035 E(BOND)=2078.548 E(ANGL)=1552.196 |
| E(DIHE)=1008.770 E(IMPR)=139.978 E(VDW )=752.033 E(ELEC)=-13932.383 |
| E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=38.997 |
| 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 1000 steps -----------------------
| E(kin)+E(total)=359.766 E(kin)=44.169 temperature=3.415 |
| Etotal =358.643 grad(E)=0.497 E(BOND)=77.515 E(ANGL)=40.012 |
| E(DIHE)=55.443 E(IMPR)=10.237 E(VDW )=95.309 E(ELEC)=226.630 |
| E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=7.336 |
| 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 481529 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481571 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481589 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481694 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1050 at 4.20000 ps --------------------------------
| E(kin)+E(total)=-2151.832 E(kin)=6383.833 temperature=493.584 |
| Etotal =-8535.665 grad(E)=35.043 E(BOND)=2074.658 E(ANGL)=1596.655 |
| E(DIHE)=981.370 E(IMPR)=135.752 E(VDW )=520.092 E(ELEC)=-13882.044 |
| E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=33.825 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2254.793 E(kin)=6448.606 temperature=498.592 |
| Etotal =-8703.399 grad(E)=34.533 E(BOND)=2028.388 E(ANGL)=1545.481 |
| E(DIHE)=965.820 E(IMPR)=143.018 E(VDW )=628.258 E(ELEC)=-14061.030 |
| E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=42.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=54.128 E(kin)=48.301 temperature=3.735 |
| Etotal =78.931 grad(E)=0.321 E(BOND)=57.846 E(ANGL)=28.280 |
| E(DIHE)=8.865 E(IMPR)=4.138 E(VDW )=71.017 E(ELEC)=137.607 |
| E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=11.202 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1050 steps -----------------------------
| E(kin)+E(total)=-1900.346 E(kin)=6472.813 temperature=500.464 |
| Etotal =-8373.159 grad(E)=35.011 E(BOND)=2076.160 E(ANGL)=1551.876 |
| E(DIHE)=1006.725 E(IMPR)=140.123 E(VDW )=746.139 E(ELEC)=-13938.509 |
| E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=39.177 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1050 steps -----------------------
| E(kin)+E(total)=360.124 E(kin)=44.703 temperature=3.456 |
| Etotal =358.119 grad(E)=0.502 E(BOND)=77.433 E(ANGL)=39.558 |
| E(DIHE)=54.909 E(IMPR)=10.051 E(VDW )=97.909 E(ELEC)=224.873 |
| E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=7.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 481810 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481779 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481909 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481656 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1100 at 4.40000 ps --------------------------------
| E(kin)+E(total)=-2218.703 E(kin)=6432.526 temperature=497.349 |
| Etotal =-8651.229 grad(E)=34.820 E(BOND)=2040.004 E(ANGL)=1536.170 |
| E(DIHE)=956.906 E(IMPR)=119.567 E(VDW )=570.831 E(ELEC)=-13913.856 |
| E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=35.772 |
| 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)=-2189.940 E(kin)=6476.142 temperature=500.721 |
| Etotal =-8666.082 grad(E)=34.607 E(BOND)=2027.350 E(ANGL)=1535.729 |
| E(DIHE)=972.304 E(IMPR)=138.393 E(VDW )=530.029 E(ELEC)=-13906.170 |
| E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=32.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.477 E(kin)=43.766 temperature=3.384 |
| Etotal =58.764 grad(E)=0.389 E(BOND)=55.977 E(ANGL)=29.276 |
| E(DIHE)=13.238 E(IMPR)=7.308 E(VDW )=20.816 E(ELEC)=37.311 |
| E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=3.404 |
| 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 1100 steps -----------------------------
| E(kin)+E(total)=-1913.510 E(kin)=6472.965 temperature=500.475 |
| Etotal =-8386.474 grad(E)=34.993 E(BOND)=2073.941 E(ANGL)=1551.142 |
| E(DIHE)=1005.160 E(IMPR)=140.045 E(VDW )=736.316 E(ELEC)=-13937.039 |
| E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=38.861 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1100 steps -----------------------
| E(kin)+E(total)=357.093 E(kin)=44.666 temperature=3.454 |
| Etotal =355.387 grad(E)=0.504 E(BOND)=77.260 E(ANGL)=39.294 |
| E(DIHE)=54.197 E(IMPR)=9.950 E(VDW )=105.813 E(ELEC)=219.950 |
| E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=7.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 481613 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481410 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481583 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481463 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481524 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1150 at 4.60000 ps --------------------------------
| E(kin)+E(total)=-2362.873 E(kin)=6505.605 temperature=502.999 |
| Etotal =-8868.478 grad(E)=34.530 E(BOND)=2071.507 E(ANGL)=1511.756 |
| E(DIHE)=972.869 E(IMPR)=121.043 E(VDW )=643.528 E(ELEC)=-14227.668 |
| E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=35.579 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2260.717 E(kin)=6487.303 temperature=501.584 |
| Etotal =-8748.020 grad(E)=34.496 E(BOND)=2014.174 E(ANGL)=1514.074 |
| E(DIHE)=958.127 E(IMPR)=121.759 E(VDW )=629.161 E(ELEC)=-14031.684 |
| E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=41.921 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.505 E(kin)=44.903 temperature=3.472 |
| Etotal =72.391 grad(E)=0.307 E(BOND)=59.263 E(ANGL)=33.625 |
| E(DIHE)=8.125 E(IMPR)=3.730 E(VDW )=46.950 E(ELEC)=118.799 |
| E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=3.471 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1150 steps -----------------------------
| E(kin)+E(total)=-1928.605 E(kin)=6473.588 temperature=500.524 |
| Etotal =-8402.193 grad(E)=34.971 E(BOND)=2071.342 E(ANGL)=1549.530 |
| E(DIHE)=1003.115 E(IMPR)=139.249 E(VDW )=731.657 E(ELEC)=-13941.154 |
| E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=38.994 |
| 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 1150 steps -----------------------
| E(kin)+E(total)=356.470 E(kin)=44.772 temperature=3.462 |
| Etotal =355.630 grad(E)=0.508 E(BOND)=77.529 E(ANGL)=39.789 |
| E(DIHE)=53.893 E(IMPR)=10.450 E(VDW )=106.222 E(ELEC)=217.395 |
| E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=7.503 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 481601 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481590 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481779 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481746 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1200 at 4.80000 ps --------------------------------
| E(kin)+E(total)=-2293.850 E(kin)=6452.949 temperature=498.928 |
| Etotal =-8746.798 grad(E)=34.388 E(BOND)=2043.022 E(ANGL)=1457.610 |
| E(DIHE)=959.763 E(IMPR)=142.972 E(VDW )=630.479 E(ELEC)=-14020.331 |
| E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=33.483 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2369.364 E(kin)=6455.248 temperature=499.106 |
| Etotal =-8824.613 grad(E)=34.397 E(BOND)=2005.020 E(ANGL)=1520.685 |
| E(DIHE)=965.316 E(IMPR)=126.887 E(VDW )=596.223 E(ELEC)=-14081.024 |
| E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=38.894 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.778 E(kin)=38.378 temperature=2.967 |
| Etotal =58.111 grad(E)=0.266 E(BOND)=50.392 E(ANGL)=32.315 |
| E(DIHE)=8.110 E(IMPR)=8.496 E(VDW )=26.264 E(ELEC)=68.212 |
| E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=2.756 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1200 steps -----------------------------
| E(kin)+E(total)=-1946.970 E(kin)=6472.824 temperature=500.464 |
| Etotal =-8419.794 grad(E)=34.947 E(BOND)=2068.579 E(ANGL)=1548.328 |
| E(DIHE)=1001.540 E(IMPR)=138.734 E(VDW )=726.014 E(ELEC)=-13946.982 |
| E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=38.990 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1200 steps -----------------------
| E(kin)+E(total)=359.986 E(kin)=44.675 temperature=3.454 |
| Etotal =358.425 grad(E)=0.513 E(BOND)=77.729 E(ANGL)=39.924 |
| E(DIHE)=53.322 E(IMPR)=10.666 E(VDW )=107.583 E(ELEC)=215.096 |
| E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=7.366 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 481959 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481913 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482154 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482365 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482367 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1250 at 5.00000 ps --------------------------------
| E(kin)+E(total)=-2298.266 E(kin)=6515.365 temperature=503.754 |
| Etotal =-8813.631 grad(E)=34.440 E(BOND)=2008.095 E(ANGL)=1531.222 |
| E(DIHE)=975.804 E(IMPR)=124.274 E(VDW )=572.938 E(ELEC)=-14067.401 |
| E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=36.688 |
| 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)=-2278.294 E(kin)=6469.878 temperature=500.237 |
| Etotal =-8748.171 grad(E)=34.455 E(BOND)=2013.735 E(ANGL)=1514.903 |
| E(DIHE)=963.385 E(IMPR)=128.718 E(VDW )=582.316 E(ELEC)=-13994.535 |
| E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=39.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.190 E(kin)=47.331 temperature=3.660 |
| Etotal =54.915 grad(E)=0.220 E(BOND)=42.287 E(ANGL)=31.314 |
| E(DIHE)=9.367 E(IMPR)=5.516 E(VDW )=18.228 E(ELEC)=37.729 |
| E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=5.848 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1250 steps -----------------------------
| E(kin)+E(total)=-1960.223 E(kin)=6472.706 temperature=500.455 |
| Etotal =-8432.929 grad(E)=34.927 E(BOND)=2066.385 E(ANGL)=1546.991 |
| E(DIHE)=1000.014 E(IMPR)=138.334 E(VDW )=720.266 E(ELEC)=-13948.884 |
| E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=39.007 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1250 steps -----------------------
| E(kin)+E(total)=358.700 E(kin)=44.788 temperature=3.463 |
| Etotal =357.199 grad(E)=0.514 E(BOND)=77.377 E(ANGL)=40.154 |
| E(DIHE)=52.810 E(IMPR)=10.690 E(VDW )=109.166 E(ELEC)=211.091 |
| E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=7.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 482447 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482470 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482665 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482820 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1300 at 5.20000 ps --------------------------------
| E(kin)+E(total)=-2267.552 E(kin)=6417.398 temperature=496.179 |
| Etotal =-8684.950 grad(E)=34.656 E(BOND)=2107.608 E(ANGL)=1440.728 |
| E(DIHE)=944.602 E(IMPR)=131.177 E(VDW )=656.259 E(ELEC)=-14014.397 |
| E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=44.671 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2295.318 E(kin)=6460.037 temperature=499.476 |
| Etotal =-8755.355 grad(E)=34.500 E(BOND)=2022.283 E(ANGL)=1482.149 |
| E(DIHE)=955.904 E(IMPR)=130.399 E(VDW )=612.749 E(ELEC)=-13999.711 |
| E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=36.186 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.098 E(kin)=40.999 temperature=3.170 |
| Etotal =48.086 grad(E)=0.312 E(BOND)=49.226 E(ANGL)=24.011 |
| E(DIHE)=8.009 E(IMPR)=4.009 E(VDW )=33.903 E(ELEC)=43.416 |
| E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=8.875 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1300 steps -----------------------------
| E(kin)+E(total)=-1973.112 E(kin)=6472.219 temperature=500.418 |
| Etotal =-8445.330 grad(E)=34.911 E(BOND)=2064.689 E(ANGL)=1544.497 |
| E(DIHE)=998.318 E(IMPR)=138.029 E(VDW )=716.131 E(ELEC)=-13950.839 |
| E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=38.898 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1300 steps -----------------------
| E(kin)+E(total)=357.622 E(kin)=44.714 temperature=3.457 |
| Etotal =355.833 grad(E)=0.514 E(BOND)=76.955 E(ANGL)=41.569 |
| E(DIHE)=52.498 E(IMPR)=10.622 E(VDW )=109.228 E(ELEC)=207.398 |
| E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=7.398 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 483031 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483114 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483446 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483784 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483826 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1350 at 5.40000 ps --------------------------------
| E(kin)+E(total)=-2280.424 E(kin)=6425.514 temperature=496.807 |
| Etotal =-8705.938 grad(E)=34.520 E(BOND)=2082.909 E(ANGL)=1531.370 |
| E(DIHE)=933.235 E(IMPR)=140.316 E(VDW )=685.425 E(ELEC)=-14116.898 |
| E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=35.552 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2256.366 E(kin)=6469.053 temperature=500.173 |
| Etotal =-8725.419 grad(E)=34.562 E(BOND)=2016.151 E(ANGL)=1525.207 |
| E(DIHE)=947.274 E(IMPR)=131.081 E(VDW )=647.272 E(ELEC)=-14039.714 |
| E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=42.079 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.918 E(kin)=41.935 temperature=3.242 |
| Etotal =41.868 grad(E)=0.237 E(BOND)=51.790 E(ANGL)=28.702 |
| E(DIHE)=9.070 E(IMPR)=4.063 E(VDW )=26.191 E(ELEC)=59.666 |
| E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=5.964 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1350 steps -----------------------------
| E(kin)+E(total)=-1983.603 E(kin)=6472.101 temperature=500.409 |
| Etotal =-8455.704 grad(E)=34.898 E(BOND)=2062.891 E(ANGL)=1543.783 |
| E(DIHE)=996.427 E(IMPR)=137.771 E(VDW )=713.580 E(ELEC)=-13954.131 |
| E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=39.016 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1350 steps -----------------------
| E(kin)+E(total)=355.000 E(kin)=44.619 temperature=3.450 |
| Etotal =353.257 grad(E)=0.511 E(BOND)=76.721 E(ANGL)=41.325 |
| E(DIHE)=52.440 E(IMPR)=10.535 E(VDW )=108.089 E(ELEC)=204.534 |
| E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=7.374 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 483949 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483796 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483578 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483491 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1400 at 5.60000 ps --------------------------------
| E(kin)+E(total)=-2244.352 E(kin)=6455.035 temperature=499.089 |
| Etotal =-8699.388 grad(E)=34.843 E(BOND)=2096.246 E(ANGL)=1515.173 |
| E(DIHE)=968.562 E(IMPR)=139.263 E(VDW )=640.970 E(ELEC)=-14092.338 |
| E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=27.752 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2242.958 E(kin)=6463.366 temperature=499.733 |
| Etotal =-8706.324 grad(E)=34.617 E(BOND)=2025.554 E(ANGL)=1544.326 |
| E(DIHE)=952.634 E(IMPR)=141.887 E(VDW )=697.861 E(ELEC)=-14112.164 |
| E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=39.594 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.838 E(kin)=43.891 temperature=3.394 |
| Etotal =40.614 grad(E)=0.197 E(BOND)=52.183 E(ANGL)=35.362 |
| E(DIHE)=11.304 E(IMPR)=5.669 E(VDW )=21.792 E(ELEC)=37.549 |
| E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=8.149 |
| 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 1400 steps -----------------------------
| E(kin)+E(total)=-1992.865 E(kin)=6471.789 temperature=500.385 |
| Etotal =-8464.655 grad(E)=34.888 E(BOND)=2061.558 E(ANGL)=1543.802 |
| E(DIHE)=994.863 E(IMPR)=137.918 E(VDW )=713.019 E(ELEC)=-13959.775 |
| E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=39.036 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1400 steps -----------------------
| E(kin)+E(total)=351.919 E(kin)=44.622 temperature=3.450 |
| Etotal =350.080 grad(E)=0.506 E(BOND)=76.296 E(ANGL)=41.127 |
| E(DIHE)=52.176 E(IMPR)=10.429 E(VDW )=106.262 E(ELEC)=203.102 |
| E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=7.404 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 483373 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483219 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483132 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482865 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1450 at 5.80000 ps --------------------------------
| E(kin)+E(total)=-2335.346 E(kin)=6541.416 temperature=505.768 |
| Etotal =-8876.762 grad(E)=34.380 E(BOND)=2024.227 E(ANGL)=1454.274 |
| E(DIHE)=964.735 E(IMPR)=125.857 E(VDW )=600.985 E(ELEC)=-14084.032 |
| E(HARM)=0.000 E(CDIH)=3.592 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2299.706 E(kin)=6480.181 temperature=501.033 |
| Etotal =-8779.887 grad(E)=34.533 E(BOND)=2012.157 E(ANGL)=1528.147 |
| E(DIHE)=966.818 E(IMPR)=136.109 E(VDW )=637.955 E(ELEC)=-14098.009 |
| E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=34.007 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.458 E(kin)=39.004 temperature=3.016 |
| Etotal =39.454 grad(E)=0.206 E(BOND)=40.024 E(ANGL)=28.227 |
| E(DIHE)=5.761 E(IMPR)=4.322 E(VDW )=39.448 E(ELEC)=28.853 |
| E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=4.845 |
| 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 1450 steps -----------------------------
| E(kin)+E(total)=-2003.446 E(kin)=6472.079 temperature=500.407 |
| Etotal =-8475.525 grad(E)=34.876 E(BOND)=2059.854 E(ANGL)=1543.263 |
| E(DIHE)=993.896 E(IMPR)=137.856 E(VDW )=710.431 E(ELEC)=-13964.541 |
| E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=38.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1450 steps -----------------------
| E(kin)+E(total)=350.318 E(kin)=44.467 temperature=3.438 |
| Etotal =348.844 grad(E)=0.502 E(BOND)=75.874 E(ANGL)=40.850 |
| E(DIHE)=51.535 E(IMPR)=10.284 E(VDW )=105.562 E(ELEC)=201.229 |
| E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=7.388 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 482498 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482302 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481996 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481648 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1500 at 6.00000 ps --------------------------------
| E(kin)+E(total)=-2395.178 E(kin)=6525.645 temperature=504.549 |
| Etotal =-8920.824 grad(E)=33.995 E(BOND)=1984.907 E(ANGL)=1506.825 |
| E(DIHE)=953.713 E(IMPR)=126.190 E(VDW )=543.332 E(ELEC)=-14085.635 |
| E(HARM)=0.000 E(CDIH)=8.945 E(NCS )=0.000 E(NOE )=40.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2345.025 E(kin)=6472.631 temperature=500.450 |
| Etotal =-8817.656 grad(E)=34.480 E(BOND)=2009.877 E(ANGL)=1515.681 |
| E(DIHE)=955.233 E(IMPR)=122.100 E(VDW )=605.165 E(ELEC)=-14070.082 |
| E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=39.451 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.997 E(kin)=39.187 temperature=3.030 |
| Etotal =50.174 grad(E)=0.294 E(BOND)=35.629 E(ANGL)=34.187 |
| E(DIHE)=5.327 E(IMPR)=3.892 E(VDW )=27.612 E(ELEC)=24.715 |
| E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=3.415 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1500 steps -----------------------------
| E(kin)+E(total)=-2014.832 E(kin)=6472.097 temperature=500.408 |
| Etotal =-8486.929 grad(E)=34.863 E(BOND)=2058.188 E(ANGL)=1542.343 |
| E(DIHE)=992.607 E(IMPR)=137.331 E(VDW )=706.922 E(ELEC)=-13968.059 |
| E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=38.883 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1500 steps -----------------------
| E(kin)+E(total)=349.885 E(kin)=44.301 temperature=3.425 |
| Etotal =348.556 grad(E)=0.502 E(BOND)=75.417 E(ANGL)=40.946 |
| E(DIHE)=51.151 E(IMPR)=10.523 E(VDW )=105.615 E(ELEC)=198.803 |
| E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=7.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 481332 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480827 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480655 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480202 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480069 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1550 at 6.20000 ps --------------------------------
| E(kin)+E(total)=-2378.395 E(kin)=6534.483 temperature=505.232 |
| Etotal =-8912.877 grad(E)=33.835 E(BOND)=1966.586 E(ANGL)=1477.735 |
| E(DIHE)=967.998 E(IMPR)=139.291 E(VDW )=591.337 E(ELEC)=-14100.957 |
| E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=40.374 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2377.889 E(kin)=6464.881 temperature=499.850 |
| Etotal =-8842.770 grad(E)=34.412 E(BOND)=2006.926 E(ANGL)=1527.245 |
| E(DIHE)=956.819 E(IMPR)=135.848 E(VDW )=557.689 E(ELEC)=-14067.309 |
| E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=35.830 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.511 E(kin)=38.852 temperature=3.004 |
| Etotal =44.486 grad(E)=0.282 E(BOND)=42.290 E(ANGL)=33.351 |
| E(DIHE)=7.439 E(IMPR)=6.820 E(VDW )=19.603 E(ELEC)=37.460 |
| E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=5.650 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1550 steps -----------------------------
| E(kin)+E(total)=-2026.543 E(kin)=6471.864 temperature=500.390 |
| Etotal =-8498.408 grad(E)=34.848 E(BOND)=2056.535 E(ANGL)=1541.856 |
| E(DIHE)=991.453 E(IMPR)=137.283 E(VDW )=702.108 E(ELEC)=-13971.261 |
| E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=38.784 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1550 steps -----------------------
| E(kin)+E(total)=350.155 E(kin)=44.154 temperature=3.414 |
| Etotal =348.696 grad(E)=0.503 E(BOND)=75.127 E(ANGL)=40.811 |
| E(DIHE)=50.732 E(IMPR)=10.428 E(VDW )=107.248 E(ELEC)=196.470 |
| E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=7.264 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480044 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479694 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479416 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479100 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1600 at 6.40000 ps --------------------------------
| E(kin)+E(total)=-2259.919 E(kin)=6469.731 temperature=500.225 |
| Etotal =-8729.650 grad(E)=34.661 E(BOND)=2011.775 E(ANGL)=1531.620 |
| E(DIHE)=963.034 E(IMPR)=136.752 E(VDW )=623.054 E(ELEC)=-14034.228 |
| E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=31.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2306.237 E(kin)=6451.850 temperature=498.843 |
| Etotal =-8758.087 grad(E)=34.602 E(BOND)=2020.162 E(ANGL)=1537.682 |
| E(DIHE)=966.510 E(IMPR)=141.353 E(VDW )=636.668 E(ELEC)=-14101.703 |
| E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=37.110 |
| 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)=44.017 E(kin)=38.262 temperature=2.958 |
| Etotal =54.242 grad(E)=0.384 E(BOND)=40.453 E(ANGL)=34.554 |
| E(DIHE)=9.504 E(IMPR)=3.037 E(VDW )=26.195 E(ELEC)=59.224 |
| E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=4.199 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1600 steps -----------------------------
| E(kin)+E(total)=-2035.284 E(kin)=6471.239 temperature=500.342 |
| Etotal =-8506.523 grad(E)=34.840 E(BOND)=2055.398 E(ANGL)=1541.726 |
| E(DIHE)=990.673 E(IMPR)=137.410 E(VDW )=700.063 E(ELEC)=-13975.337 |
| E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=38.732 |
| 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 1600 steps -----------------------
| E(kin)+E(total)=348.146 E(kin)=44.120 temperature=3.411 |
| Etotal =346.298 grad(E)=0.501 E(BOND)=74.558 E(ANGL)=40.636 |
| E(DIHE)=50.150 E(IMPR)=10.302 E(VDW )=106.273 E(ELEC)=194.984 |
| E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=7.194 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 478723 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478525 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478217 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478221 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478017 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1650 at 6.60000 ps --------------------------------
| E(kin)+E(total)=-2271.865 E(kin)=6401.141 temperature=494.922 |
| Etotal =-8673.006 grad(E)=35.103 E(BOND)=2052.701 E(ANGL)=1544.695 |
| E(DIHE)=966.571 E(IMPR)=132.981 E(VDW )=531.781 E(ELEC)=-13951.737 |
| E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=41.267 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2245.009 E(kin)=6467.873 temperature=500.082 |
| Etotal =-8712.882 grad(E)=34.675 E(BOND)=2025.132 E(ANGL)=1522.356 |
| E(DIHE)=967.472 E(IMPR)=137.514 E(VDW )=548.522 E(ELEC)=-13959.733 |
| E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=40.799 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.472 E(kin)=46.481 temperature=3.594 |
| Etotal =48.922 grad(E)=0.408 E(BOND)=33.294 E(ANGL)=42.270 |
| E(DIHE)=9.162 E(IMPR)=4.943 E(VDW )=49.529 E(ELEC)=55.340 |
| E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=5.869 |
| 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 1650 steps -----------------------------
| E(kin)+E(total)=-2041.639 E(kin)=6471.137 temperature=500.334 |
| Etotal =-8512.776 grad(E)=34.835 E(BOND)=2054.481 E(ANGL)=1541.139 |
| E(DIHE)=989.970 E(IMPR)=137.413 E(VDW )=695.471 E(ELEC)=-13974.865 |
| E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=38.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1650 steps -----------------------
| E(kin)+E(total)=344.721 E(kin)=44.197 temperature=3.417 |
| Etotal =342.947 grad(E)=0.499 E(BOND)=73.830 E(ANGL)=40.822 |
| E(DIHE)=49.570 E(IMPR)=10.181 E(VDW )=108.170 E(ELEC)=192.267 |
| E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=7.166 |
| 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 478197 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478254 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478606 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478701 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1700 at 6.80000 ps --------------------------------
| E(kin)+E(total)=-2246.673 E(kin)=6432.527 temperature=497.349 |
| Etotal =-8679.200 grad(E)=34.944 E(BOND)=2011.150 E(ANGL)=1554.714 |
| E(DIHE)=946.042 E(IMPR)=125.253 E(VDW )=575.284 E(ELEC)=-13942.466 |
| E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=45.767 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2305.488 E(kin)=6464.365 temperature=499.810 |
| Etotal =-8769.853 grad(E)=34.540 E(BOND)=2022.822 E(ANGL)=1509.895 |
| E(DIHE)=957.871 E(IMPR)=124.474 E(VDW )=563.313 E(ELEC)=-13997.560 |
| E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=45.361 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.536 E(kin)=50.337 temperature=3.892 |
| Etotal =57.884 grad(E)=0.388 E(BOND)=43.448 E(ANGL)=35.902 |
| E(DIHE)=7.142 E(IMPR)=6.863 E(VDW )=17.261 E(ELEC)=24.818 |
| E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=4.570 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1700 steps -----------------------------
| E(kin)+E(total)=-2049.399 E(kin)=6470.938 temperature=500.319 |
| Etotal =-8520.337 grad(E)=34.827 E(BOND)=2053.550 E(ANGL)=1540.220 |
| E(DIHE)=989.026 E(IMPR)=137.033 E(VDW )=691.584 E(ELEC)=-13975.532 |
| E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=38.988 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1700 steps -----------------------
| E(kin)+E(total)=342.559 E(kin)=44.404 temperature=3.433 |
| Etotal =340.791 grad(E)=0.499 E(BOND)=73.312 E(ANGL)=41.027 |
| E(DIHE)=49.151 E(IMPR)=10.333 E(VDW )=108.922 E(ELEC)=189.505 |
| E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=7.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 479088 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479216 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479199 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1750 at 7.00000 ps --------------------------------
| E(kin)+E(total)=-2240.844 E(kin)=6468.498 temperature=500.130 |
| Etotal =-8709.342 grad(E)=34.728 E(BOND)=2011.289 E(ANGL)=1523.322 |
| E(DIHE)=963.501 E(IMPR)=125.401 E(VDW )=676.339 E(ELEC)=-14057.824 |
| E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=43.923 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2229.124 E(kin)=6467.419 temperature=500.047 |
| Etotal =-8696.543 grad(E)=34.533 E(BOND)=2021.149 E(ANGL)=1516.235 |
| E(DIHE)=958.458 E(IMPR)=127.152 E(VDW )=652.355 E(ELEC)=-14018.106 |
| E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=42.136 |
| 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)=42.708 E(kin)=50.667 temperature=3.917 |
| Etotal =62.965 grad(E)=0.286 E(BOND)=46.794 E(ANGL)=27.897 |
| E(DIHE)=7.453 E(IMPR)=3.637 E(VDW )=26.519 E(ELEC)=39.330 |
| E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=4.207 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1750 steps -----------------------------
| E(kin)+E(total)=-2054.534 E(kin)=6470.837 temperature=500.311 |
| Etotal =-8525.372 grad(E)=34.818 E(BOND)=2052.624 E(ANGL)=1539.535 |
| E(DIHE)=988.153 E(IMPR)=136.750 E(VDW )=690.463 E(ELEC)=-13976.748 |
| E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=39.078 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1750 steps -----------------------
| E(kin)+E(total)=339.032 E(kin)=44.599 temperature=3.448 |
| Etotal =337.335 grad(E)=0.497 E(BOND)=72.889 E(ANGL)=40.906 |
| E(DIHE)=48.727 E(IMPR)=10.335 E(VDW )=107.647 E(ELEC)=187.031 |
| E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=7.141 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 479273 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479309 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479313 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478846 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1800 at 7.20000 ps --------------------------------
| E(kin)+E(total)=-2293.132 E(kin)=6521.485 temperature=504.227 |
| Etotal =-8814.617 grad(E)=34.212 E(BOND)=1957.540 E(ANGL)=1528.031 |
| E(DIHE)=966.233 E(IMPR)=141.133 E(VDW )=539.409 E(ELEC)=-13988.560 |
| E(HARM)=0.000 E(CDIH)=8.153 E(NCS )=0.000 E(NOE )=33.444 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2271.262 E(kin)=6473.447 temperature=500.513 |
| Etotal =-8744.708 grad(E)=34.382 E(BOND)=2010.114 E(ANGL)=1548.928 |
| E(DIHE)=960.928 E(IMPR)=135.925 E(VDW )=649.923 E(ELEC)=-14095.511 |
| E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=40.773 |
| 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 50 steps -----------------------
| E(kin)+E(total)=23.746 E(kin)=35.920 temperature=2.777 |
| Etotal =42.189 grad(E)=0.258 E(BOND)=30.723 E(ANGL)=26.873 |
| E(DIHE)=3.857 E(IMPR)=9.974 E(VDW )=56.506 E(ELEC)=43.108 |
| E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=3.283 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1800 steps -----------------------------
| E(kin)+E(total)=-2060.555 E(kin)=6470.910 temperature=500.316 |
| Etotal =-8531.464 grad(E)=34.806 E(BOND)=2051.443 E(ANGL)=1539.795 |
| E(DIHE)=987.396 E(IMPR)=136.727 E(VDW )=689.337 E(ELEC)=-13980.047 |
| E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=39.125 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1800 steps -----------------------
| E(kin)+E(total)=336.205 E(kin)=44.383 temperature=3.432 |
| Etotal =334.638 grad(E)=0.497 E(BOND)=72.390 E(ANGL)=40.611 |
| E(DIHE)=48.257 E(IMPR)=10.326 E(VDW )=106.766 E(ELEC)=185.584 |
| E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=7.068 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 478604 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478563 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478586 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478324 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478258 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1850 at 7.40000 ps --------------------------------
| E(kin)+E(total)=-2194.531 E(kin)=6389.617 temperature=494.031 |
| Etotal =-8584.148 grad(E)=34.718 E(BOND)=2071.520 E(ANGL)=1523.130 |
| E(DIHE)=966.673 E(IMPR)=127.484 E(VDW )=603.968 E(ELEC)=-13936.350 |
| E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=54.206 |
| 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)=-2248.735 E(kin)=6452.334 temperature=498.880 |
| Etotal =-8701.069 grad(E)=34.439 E(BOND)=2005.368 E(ANGL)=1561.007 |
| E(DIHE)=970.615 E(IMPR)=126.022 E(VDW )=590.763 E(ELEC)=-14001.594 |
| E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=42.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.767 E(kin)=48.274 temperature=3.732 |
| Etotal =66.550 grad(E)=0.326 E(BOND)=44.556 E(ANGL)=25.600 |
| E(DIHE)=5.544 E(IMPR)=4.884 E(VDW )=34.711 E(ELEC)=41.657 |
| E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=9.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1850 steps -----------------------------
| E(kin)+E(total)=-2065.641 E(kin)=6470.408 temperature=500.278 |
| Etotal =-8536.048 grad(E)=34.796 E(BOND)=2050.198 E(ANGL)=1540.369 |
| E(DIHE)=986.943 E(IMPR)=136.438 E(VDW )=686.673 E(ELEC)=-13980.630 |
| E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=39.225 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1850 steps -----------------------
| E(kin)+E(total)=333.125 E(kin)=44.595 temperature=3.448 |
| Etotal =331.410 grad(E)=0.497 E(BOND)=72.167 E(ANGL)=40.426 |
| E(DIHE)=47.687 E(IMPR)=10.363 E(VDW )=106.673 E(ELEC)=183.221 |
| E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=7.186 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 478345 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478531 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478228 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478344 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478490 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1900 at 7.60000 ps --------------------------------
| E(kin)+E(total)=-2203.066 E(kin)=6490.574 temperature=501.837 |
| Etotal =-8693.640 grad(E)=34.529 E(BOND)=2003.886 E(ANGL)=1578.339 |
| E(DIHE)=946.148 E(IMPR)=129.340 E(VDW )=583.753 E(ELEC)=-13980.957 |
| E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=44.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2143.090 E(kin)=6470.234 temperature=500.264 |
| Etotal =-8613.324 grad(E)=34.635 E(BOND)=2016.203 E(ANGL)=1541.286 |
| E(DIHE)=957.596 E(IMPR)=130.799 E(VDW )=578.417 E(ELEC)=-13884.796 |
| E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=43.036 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.665 E(kin)=43.434 temperature=3.358 |
| Etotal =55.440 grad(E)=0.214 E(BOND)=37.461 E(ANGL)=28.157 |
| E(DIHE)=5.500 E(IMPR)=6.003 E(VDW )=29.427 E(ELEC)=48.802 |
| E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=4.433 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1900 steps -----------------------------
| E(kin)+E(total)=-2067.679 E(kin)=6470.403 temperature=500.277 |
| Etotal =-8538.082 grad(E)=34.792 E(BOND)=2049.303 E(ANGL)=1540.393 |
| E(DIHE)=986.171 E(IMPR)=136.290 E(VDW )=683.824 E(ELEC)=-13978.108 |
| E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=39.325 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1900 steps -----------------------
| E(kin)+E(total)=328.994 E(kin)=44.565 temperature=3.446 |
| Etotal =327.377 grad(E)=0.492 E(BOND)=71.677 E(ANGL)=40.151 |
| E(DIHE)=47.298 E(IMPR)=10.312 E(VDW )=106.783 E(ELEC)=181.616 |
| E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=7.154 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 478827 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478794 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478632 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478719 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1950 at 7.80000 ps --------------------------------
| E(kin)+E(total)=-2224.457 E(kin)=6479.602 temperature=500.989 |
| Etotal =-8704.059 grad(E)=34.352 E(BOND)=2034.938 E(ANGL)=1524.706 |
| E(DIHE)=940.824 E(IMPR)=133.870 E(VDW )=439.973 E(ELEC)=-13822.894 |
| E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=41.254 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2201.046 E(kin)=6468.275 temperature=500.113 |
| Etotal =-8669.322 grad(E)=34.621 E(BOND)=2015.248 E(ANGL)=1535.318 |
| E(DIHE)=944.051 E(IMPR)=131.873 E(VDW )=507.872 E(ELEC)=-13851.334 |
| E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=42.605 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.981 E(kin)=39.033 temperature=3.018 |
| Etotal =42.376 grad(E)=0.167 E(BOND)=43.031 E(ANGL)=39.205 |
| E(DIHE)=5.484 E(IMPR)=3.551 E(VDW )=58.136 E(ELEC)=65.453 |
| E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=6.909 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1950 steps -----------------------------
| E(kin)+E(total)=-2071.098 E(kin)=6470.349 temperature=500.273 |
| Etotal =-8541.447 grad(E)=34.788 E(BOND)=2048.430 E(ANGL)=1540.263 |
| E(DIHE)=985.091 E(IMPR)=136.176 E(VDW )=679.312 E(ELEC)=-13974.857 |
| E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=39.409 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1950 steps -----------------------
| E(kin)+E(total)=325.455 E(kin)=44.433 temperature=3.435 |
| Etotal =323.889 grad(E)=0.487 E(BOND)=71.291 E(ANGL)=40.135 |
| E(DIHE)=47.168 E(IMPR)=10.218 E(VDW )=109.409 E(ELEC)=180.693 |
| E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=7.166 |
| 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 478957 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478861 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478981 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479447 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 2000 at 8.00000 ps --------------------------------
| E(kin)+E(total)=-2256.471 E(kin)=6420.005 temperature=496.381 |
| Etotal =-8676.476 grad(E)=34.501 E(BOND)=1969.477 E(ANGL)=1563.257 |
| E(DIHE)=950.097 E(IMPR)=126.950 E(VDW )=538.971 E(ELEC)=-13870.072 |
| E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=41.232 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-2212.954 E(kin)=6470.568 temperature=500.290 |
| Etotal =-8683.522 grad(E)=34.615 E(BOND)=2007.563 E(ANGL)=1525.416 |
| E(DIHE)=953.228 E(IMPR)=128.619 E(VDW )=536.036 E(ELEC)=-13877.902 |
| E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=39.506 |
| 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 50 steps -----------------------
| E(kin)+E(total)=26.593 E(kin)=37.322 temperature=2.886 |
| Etotal =45.636 grad(E)=0.253 E(BOND)=45.241 E(ANGL)=24.232 |
| E(DIHE)=4.101 E(IMPR)=6.772 E(VDW )=40.128 E(ELEC)=45.541 |
| E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=3.469 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 2000 steps -----------------------------
| E(kin)+E(total)=-2074.645 E(kin)=6470.354 temperature=500.274 |
| Etotal =-8544.999 grad(E)=34.783 E(BOND)=2047.408 E(ANGL)=1539.892 |
| E(DIHE)=984.294 E(IMPR)=135.987 E(VDW )=675.730 E(ELEC)=-13972.433 |
| E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=39.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 2000 steps -----------------------
| E(kin)+E(total)=322.151 E(kin)=44.269 temperature=3.423 |
| Etotal =320.664 grad(E)=0.483 E(BOND)=71.043 E(ANGL)=39.883 |
| E(DIHE)=46.844 E(IMPR)=10.215 E(VDW )=110.507 E(ELEC)=179.206 |
| E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=7.097 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4339
SELRPN: 0 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.01518 0.02820 -0.02179
ang. mom. [amu A/ps] : 33882.46122 -98053.80144 85604.86398
kin. ener. [Kcal/mol] : 0.38900
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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 9112 exclusions, 2702 interactions(1-4) and 6410 GB exclusions
NBONDS: found 479700 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)=-1410.697 E(kin)=6568.190 temperature=507.838 |
| Etotal =-7978.886 grad(E)=34.222 E(BOND)=1945.916 E(ANGL)=1600.230 |
| E(DIHE)=1583.495 E(IMPR)=177.731 E(VDW )=538.971 E(ELEC)=-13870.072 |
| E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=41.232 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 479598 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479305 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479308 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479281 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1662.319 E(kin)=6435.916 temperature=497.611 |
| Etotal =-8098.235 grad(E)=34.457 E(BOND)=2055.274 E(ANGL)=1508.012 |
| E(DIHE)=1516.162 E(IMPR)=171.059 E(VDW )=573.220 E(ELEC)=-13973.655 |
| E(HARM)=0.000 E(CDIH)=10.716 E(NCS )=0.000 E(NOE )=40.977 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1563.872 E(kin)=6495.651 temperature=502.229 |
| Etotal =-8059.523 grad(E)=34.786 E(BOND)=2039.812 E(ANGL)=1553.751 |
| E(DIHE)=1533.722 E(IMPR)=167.845 E(VDW )=544.428 E(ELEC)=-13941.836 |
| E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=37.297 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=81.423 E(kin)=51.268 temperature=3.964 |
| Etotal =83.377 grad(E)=0.376 E(BOND)=37.097 E(ANGL)=38.729 |
| E(DIHE)=19.310 E(IMPR)=6.427 E(VDW )=23.335 E(ELEC)=40.522 |
| E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=6.374 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 479410 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479462 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479617 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479466 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1564.052 E(kin)=6421.538 temperature=496.499 |
| Etotal =-7985.590 grad(E)=34.508 E(BOND)=2048.729 E(ANGL)=1567.678 |
| E(DIHE)=1531.813 E(IMPR)=164.009 E(VDW )=500.874 E(ELEC)=-13850.515 |
| E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=47.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1631.635 E(kin)=6454.054 temperature=499.013 |
| Etotal =-8085.689 grad(E)=34.668 E(BOND)=2022.057 E(ANGL)=1548.902 |
| E(DIHE)=1513.914 E(IMPR)=164.341 E(VDW )=545.418 E(ELEC)=-13928.402 |
| E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=42.708 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.613 E(kin)=53.624 temperature=4.146 |
| Etotal =63.550 grad(E)=0.299 E(BOND)=38.418 E(ANGL)=40.767 |
| E(DIHE)=13.312 E(IMPR)=6.840 E(VDW )=25.613 E(ELEC)=41.194 |
| E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=9.009 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1597.753 E(kin)=6474.853 temperature=500.621 |
| Etotal =-8072.606 grad(E)=34.727 E(BOND)=2030.934 E(ANGL)=1551.326 |
| E(DIHE)=1523.818 E(IMPR)=166.093 E(VDW )=544.923 E(ELEC)=-13935.119 |
| E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=40.002 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=69.801 E(kin)=56.432 temperature=4.363 |
| Etotal =75.275 grad(E)=0.344 E(BOND)=38.793 E(ANGL)=39.835 |
| E(DIHE)=19.317 E(IMPR)=6.864 E(VDW )=24.505 E(ELEC)=41.408 |
| E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=8.259 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 479418 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479487 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479630 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479756 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479905 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1635.024 E(kin)=6521.893 temperature=504.258 |
| Etotal =-8156.917 grad(E)=34.412 E(BOND)=1985.172 E(ANGL)=1557.494 |
| E(DIHE)=1514.851 E(IMPR)=160.578 E(VDW )=605.697 E(ELEC)=-14040.270 |
| E(HARM)=0.000 E(CDIH)=9.046 E(NCS )=0.000 E(NOE )=50.514 |
| 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)=-1595.991 E(kin)=6478.472 temperature=500.901 |
| Etotal =-8074.463 grad(E)=34.713 E(BOND)=2028.877 E(ANGL)=1561.880 |
| E(DIHE)=1513.693 E(IMPR)=160.200 E(VDW )=555.554 E(ELEC)=-13945.963 |
| E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=44.712 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.361 E(kin)=41.016 temperature=3.171 |
| Etotal =47.847 grad(E)=0.286 E(BOND)=37.882 E(ANGL)=16.569 |
| E(DIHE)=10.281 E(IMPR)=5.507 E(VDW )=54.248 E(ELEC)=70.312 |
| E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=5.703 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1597.166 E(kin)=6476.059 temperature=500.715 |
| Etotal =-8073.225 grad(E)=34.722 E(BOND)=2030.249 E(ANGL)=1554.844 |
| E(DIHE)=1520.443 E(IMPR)=164.129 E(VDW )=548.466 E(ELEC)=-13938.733 |
| E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.572 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=59.633 E(kin)=51.833 temperature=4.008 |
| Etotal =67.390 grad(E)=0.326 E(BOND)=38.504 E(ANGL)=34.266 |
| E(DIHE)=17.515 E(IMPR)=7.017 E(VDW )=37.502 E(ELEC)=53.077 |
| E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=7.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480384 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480593 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480800 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481086 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1565.690 E(kin)=6511.519 temperature=503.456 |
| Etotal =-8077.210 grad(E)=34.664 E(BOND)=2012.002 E(ANGL)=1543.266 |
| E(DIHE)=1533.690 E(IMPR)=159.571 E(VDW )=584.600 E(ELEC)=-13956.014 |
| E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=37.652 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1580.051 E(kin)=6459.287 temperature=499.418 |
| Etotal =-8039.337 grad(E)=34.714 E(BOND)=2026.566 E(ANGL)=1578.472 |
| E(DIHE)=1524.192 E(IMPR)=157.998 E(VDW )=612.713 E(ELEC)=-13983.528 |
| E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=37.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=48.343 E(kin)=44.083 temperature=3.408 |
| Etotal =58.106 grad(E)=0.143 E(BOND)=29.641 E(ANGL)=27.175 |
| E(DIHE)=6.382 E(IMPR)=6.334 E(VDW )=20.893 E(ELEC)=44.646 |
| E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=6.995 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1592.887 E(kin)=6471.866 temperature=500.390 |
| Etotal =-8064.753 grad(E)=34.720 E(BOND)=2029.328 E(ANGL)=1560.751 |
| E(DIHE)=1521.380 E(IMPR)=162.596 E(VDW )=564.528 E(ELEC)=-13949.932 |
| E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=40.617 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=57.500 E(kin)=50.533 temperature=3.907 |
| Etotal =66.825 grad(E)=0.291 E(BOND)=36.525 E(ANGL)=34.204 |
| E(DIHE)=15.585 E(IMPR)=7.349 E(VDW )=44.021 E(ELEC)=54.657 |
| E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=7.804 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.02444 0.01596 -0.02805
ang. mom. [amu A/ps] :-116303.91780 426658.77435-223811.57346
kin. ener. [Kcal/mol] : 0.42486
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-1886.541 E(kin)=6118.841 temperature=473.095 |
| Etotal =-8005.382 grad(E)=34.305 E(BOND)=1984.476 E(ANGL)=1578.792 |
| E(DIHE)=1533.690 E(IMPR)=223.399 E(VDW )=584.600 E(ELEC)=-13956.014 |
| E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=37.652 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480999 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480883 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480686 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480472 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2267.052 E(kin)=6161.906 temperature=476.425 |
| Etotal =-8428.958 grad(E)=33.939 E(BOND)=1978.691 E(ANGL)=1503.408 |
| E(DIHE)=1491.636 E(IMPR)=180.001 E(VDW )=622.081 E(ELEC)=-14261.930 |
| E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=52.198 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2089.027 E(kin)=6191.449 temperature=478.709 |
| Etotal =-8280.477 grad(E)=34.056 E(BOND)=1956.962 E(ANGL)=1479.384 |
| E(DIHE)=1514.692 E(IMPR)=188.209 E(VDW )=644.886 E(ELEC)=-14113.064 |
| E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=42.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=115.560 E(kin)=36.341 temperature=2.810 |
| Etotal =112.149 grad(E)=0.253 E(BOND)=33.539 E(ANGL)=33.008 |
| E(DIHE)=9.030 E(IMPR)=11.431 E(VDW )=27.129 E(ELEC)=93.233 |
| E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=7.103 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480449 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480656 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480899 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481022 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2269.109 E(kin)=6170.254 temperature=477.070 |
| Etotal =-8439.362 grad(E)=33.698 E(BOND)=1969.774 E(ANGL)=1473.061 |
| E(DIHE)=1503.188 E(IMPR)=181.110 E(VDW )=571.139 E(ELEC)=-14178.855 |
| E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=39.883 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2332.915 E(kin)=6143.364 temperature=474.991 |
| Etotal =-8476.279 grad(E)=33.752 E(BOND)=1934.418 E(ANGL)=1454.348 |
| E(DIHE)=1498.624 E(IMPR)=184.645 E(VDW )=569.865 E(ELEC)=-14170.005 |
| E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=46.129 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.289 E(kin)=42.744 temperature=3.305 |
| Etotal =52.067 grad(E)=0.172 E(BOND)=35.545 E(ANGL)=31.943 |
| E(DIHE)=7.327 E(IMPR)=7.287 E(VDW )=25.760 E(ELEC)=42.619 |
| E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=4.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2210.971 E(kin)=6167.407 temperature=476.850 |
| Etotal =-8378.378 grad(E)=33.904 E(BOND)=1945.690 E(ANGL)=1466.866 |
| E(DIHE)=1506.658 E(IMPR)=186.427 E(VDW )=607.375 E(ELEC)=-14141.535 |
| E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=44.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=149.016 E(kin)=46.388 temperature=3.587 |
| Etotal =131.259 grad(E)=0.264 E(BOND)=36.349 E(ANGL)=34.808 |
| E(DIHE)=11.496 E(IMPR)=9.750 E(VDW )=45.900 E(ELEC)=77.878 |
| E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=6.290 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480931 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480861 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480861 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481067 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480968 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2292.713 E(kin)=6114.768 temperature=472.780 |
| Etotal =-8407.481 grad(E)=33.763 E(BOND)=2029.237 E(ANGL)=1443.203 |
| E(DIHE)=1510.726 E(IMPR)=175.659 E(VDW )=759.719 E(ELEC)=-14372.304 |
| E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=43.017 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2270.726 E(kin)=6144.715 temperature=475.096 |
| Etotal =-8415.441 grad(E)=33.909 E(BOND)=1950.179 E(ANGL)=1445.180 |
| E(DIHE)=1509.068 E(IMPR)=176.440 E(VDW )=672.204 E(ELEC)=-14212.309 |
| E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=40.118 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.793 E(kin)=38.681 temperature=2.991 |
| Etotal =43.471 grad(E)=0.304 E(BOND)=42.152 E(ANGL)=32.565 |
| E(DIHE)=4.192 E(IMPR)=6.374 E(VDW )=60.791 E(ELEC)=74.479 |
| E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=3.493 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2230.890 E(kin)=6159.843 temperature=476.265 |
| Etotal =-8390.732 grad(E)=33.906 E(BOND)=1947.186 E(ANGL)=1459.637 |
| E(DIHE)=1507.461 E(IMPR)=183.098 E(VDW )=628.985 E(ELEC)=-14165.126 |
| E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=43.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=125.581 E(kin)=45.252 temperature=3.499 |
| Etotal =111.450 grad(E)=0.278 E(BOND)=38.439 E(ANGL)=35.577 |
| E(DIHE)=9.760 E(IMPR)=9.954 E(VDW )=59.753 E(ELEC)=83.699 |
| E(HARM)=0.000 E(CDIH)=2.494 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 481171 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481314 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481250 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481144 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2296.584 E(kin)=6214.202 temperature=480.468 |
| Etotal =-8510.786 grad(E)=33.478 E(BOND)=1939.134 E(ANGL)=1447.686 |
| E(DIHE)=1497.453 E(IMPR)=189.408 E(VDW )=625.244 E(ELEC)=-14245.131 |
| E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=32.173 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2254.362 E(kin)=6146.976 temperature=475.271 |
| Etotal =-8401.338 grad(E)=33.928 E(BOND)=1950.678 E(ANGL)=1467.773 |
| E(DIHE)=1510.957 E(IMPR)=188.539 E(VDW )=633.538 E(ELEC)=-14200.571 |
| E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=42.304 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.946 E(kin)=51.887 temperature=4.012 |
| Etotal =58.618 grad(E)=0.329 E(BOND)=36.984 E(ANGL)=35.621 |
| E(DIHE)=6.977 E(IMPR)=6.800 E(VDW )=52.560 E(ELEC)=79.969 |
| E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=5.069 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2236.758 E(kin)=6156.626 temperature=476.017 |
| Etotal =-8393.384 grad(E)=33.911 E(BOND)=1948.059 E(ANGL)=1461.671 |
| E(DIHE)=1508.335 E(IMPR)=184.458 E(VDW )=630.123 E(ELEC)=-14173.987 |
| E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=42.829 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=110.185 E(kin)=47.328 temperature=3.659 |
| Etotal =100.975 grad(E)=0.292 E(BOND)=38.111 E(ANGL)=35.762 |
| E(DIHE)=9.269 E(IMPR)=9.561 E(VDW )=58.072 E(ELEC)=84.193 |
| E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=5.698 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.01940 0.07154 -0.02415
ang. mom. [amu A/ps] : 120621.34843 115622.74231 -90433.55773
kin. ener. [Kcal/mol] : 1.57553
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-2619.748 E(kin)=5804.004 temperature=448.753 |
| Etotal =-8423.753 grad(E)=33.184 E(BOND)=1914.438 E(ANGL)=1483.653 |
| E(DIHE)=1497.453 E(IMPR)=265.171 E(VDW )=625.244 E(ELEC)=-14245.131 |
| E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=32.173 |
| 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 481327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481639 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482153 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482558 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2932.585 E(kin)=5827.989 temperature=450.607 |
| Etotal =-8760.574 grad(E)=33.112 E(BOND)=1905.160 E(ANGL)=1436.555 |
| E(DIHE)=1489.241 E(IMPR)=210.591 E(VDW )=655.674 E(ELEC)=-14504.659 |
| E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=42.334 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-2790.928 E(kin)=5859.551 temperature=453.048 |
| Etotal =-8650.480 grad(E)=33.099 E(BOND)=1882.931 E(ANGL)=1428.167 |
| E(DIHE)=1498.535 E(IMPR)=216.691 E(VDW )=604.134 E(ELEC)=-14322.474 |
| E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=37.655 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.480 E(kin)=47.518 temperature=3.674 |
| Etotal =108.081 grad(E)=0.263 E(BOND)=37.628 E(ANGL)=34.650 |
| E(DIHE)=8.200 E(IMPR)=14.697 E(VDW )=23.351 E(ELEC)=92.830 |
| E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=6.834 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 482958 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483053 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483218 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483269 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2986.963 E(kin)=5852.580 temperature=452.509 |
| Etotal =-8839.544 grad(E)=32.803 E(BOND)=1854.112 E(ANGL)=1366.057 |
| E(DIHE)=1501.379 E(IMPR)=212.103 E(VDW )=652.791 E(ELEC)=-14467.277 |
| E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=40.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3005.271 E(kin)=5827.454 temperature=450.566 |
| Etotal =-8832.725 grad(E)=32.775 E(BOND)=1863.027 E(ANGL)=1390.662 |
| E(DIHE)=1497.824 E(IMPR)=205.643 E(VDW )=675.471 E(ELEC)=-14514.033 |
| E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=44.877 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.147 E(kin)=46.540 temperature=3.598 |
| Etotal =43.979 grad(E)=0.250 E(BOND)=43.294 E(ANGL)=29.287 |
| E(DIHE)=5.529 E(IMPR)=6.738 E(VDW )=18.642 E(ELEC)=31.715 |
| E(HARM)=0.000 E(CDIH)=1.930 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 100 steps -----------------------------
| E(kin)+E(total)=-2898.099 E(kin)=5843.503 temperature=451.807 |
| Etotal =-8741.602 grad(E)=32.937 E(BOND)=1872.979 E(ANGL)=1409.414 |
| E(DIHE)=1498.179 E(IMPR)=211.167 E(VDW )=639.803 E(ELEC)=-14418.253 |
| E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=41.266 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=132.779 E(kin)=49.694 temperature=3.842 |
| Etotal =122.927 grad(E)=0.304 E(BOND)=41.763 E(ANGL)=37.160 |
| E(DIHE)=7.002 E(IMPR)=12.697 E(VDW )=41.457 E(ELEC)=118.259 |
| E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=7.601 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 483636 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483866 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483912 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484526 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3205.385 E(kin)=5812.862 temperature=449.438 |
| Etotal =-9018.247 grad(E)=32.730 E(BOND)=1837.782 E(ANGL)=1332.943 |
| E(DIHE)=1494.255 E(IMPR)=188.930 E(VDW )=610.120 E(ELEC)=-14523.929 |
| E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=38.830 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3087.336 E(kin)=5846.165 temperature=452.013 |
| Etotal =-8933.502 grad(E)=32.641 E(BOND)=1860.755 E(ANGL)=1347.363 |
| E(DIHE)=1493.666 E(IMPR)=209.812 E(VDW )=667.151 E(ELEC)=-14553.839 |
| E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=38.743 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=86.162 E(kin)=48.928 temperature=3.783 |
| Etotal =100.086 grad(E)=0.366 E(BOND)=43.859 E(ANGL)=25.193 |
| E(DIHE)=8.263 E(IMPR)=7.833 E(VDW )=43.596 E(ELEC)=68.978 |
| E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=4.685 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2961.178 E(kin)=5844.390 temperature=451.875 |
| Etotal =-8805.569 grad(E)=32.838 E(BOND)=1868.904 E(ANGL)=1388.730 |
| E(DIHE)=1496.675 E(IMPR)=210.715 E(VDW )=648.919 E(ELEC)=-14463.449 |
| E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=40.425 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=148.950 E(kin)=49.456 temperature=3.824 |
| Etotal =146.958 grad(E)=0.355 E(BOND)=42.862 E(ANGL)=44.584 |
| E(DIHE)=7.744 E(IMPR)=11.328 E(VDW )=44.108 E(ELEC)=122.453 |
| E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=6.874 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 484835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485020 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485203 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3127.621 E(kin)=5788.695 temperature=447.569 |
| Etotal =-8916.316 grad(E)=32.939 E(BOND)=1879.410 E(ANGL)=1381.870 |
| E(DIHE)=1501.642 E(IMPR)=202.979 E(VDW )=701.446 E(ELEC)=-14630.843 |
| E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=41.673 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3146.296 E(kin)=5810.800 temperature=449.278 |
| Etotal =-8957.097 grad(E)=32.575 E(BOND)=1851.332 E(ANGL)=1329.156 |
| E(DIHE)=1500.923 E(IMPR)=200.121 E(VDW )=689.351 E(ELEC)=-14573.379 |
| E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=42.478 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.889 E(kin)=48.072 temperature=3.717 |
| Etotal =59.209 grad(E)=0.372 E(BOND)=43.209 E(ANGL)=26.781 |
| E(DIHE)=6.911 E(IMPR)=9.178 E(VDW )=21.997 E(ELEC)=50.460 |
| E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=5.650 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3007.458 E(kin)=5835.993 temperature=451.226 |
| Etotal =-8843.451 grad(E)=32.772 E(BOND)=1864.511 E(ANGL)=1373.837 |
| E(DIHE)=1497.737 E(IMPR)=208.067 E(VDW )=659.027 E(ELEC)=-14490.931 |
| E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=40.938 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=153.378 E(kin)=51.222 temperature=3.960 |
| Etotal =146.216 grad(E)=0.377 E(BOND)=43.618 E(ANGL)=48.328 |
| E(DIHE)=7.765 E(IMPR)=11.762 E(VDW )=43.435 E(ELEC)=118.947 |
| E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=6.649 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.00187 0.00699 0.00644
ang. mom. [amu A/ps] :-131351.95912-201764.39491 180075.94963
kin. ener. [Kcal/mol] : 0.02432
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-3300.055 E(kin)=5528.574 temperature=427.457 |
| Etotal =-8828.629 grad(E)=32.675 E(BOND)=1853.954 E(ANGL)=1413.820 |
| E(DIHE)=1501.642 E(IMPR)=284.170 E(VDW )=701.446 E(ELEC)=-14630.843 |
| E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=41.673 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 485054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484568 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484176 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483962 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-3558.759 E(kin)=5488.038 temperature=424.323 |
| Etotal =-9046.797 grad(E)=32.411 E(BOND)=1812.839 E(ANGL)=1377.552 |
| E(DIHE)=1500.415 E(IMPR)=218.714 E(VDW )=636.270 E(ELEC)=-14629.054 |
| E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=34.121 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3484.087 E(kin)=5527.682 temperature=427.388 |
| Etotal =-9011.769 grad(E)=32.294 E(BOND)=1826.224 E(ANGL)=1345.915 |
| E(DIHE)=1499.232 E(IMPR)=233.652 E(VDW )=673.164 E(ELEC)=-14636.388 |
| E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=42.621 |
| 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 50 steps -----------------------
| E(kin)+E(total)=86.003 E(kin)=45.091 temperature=3.486 |
| Etotal =75.795 grad(E)=0.405 E(BOND)=27.213 E(ANGL)=37.016 |
| E(DIHE)=5.484 E(IMPR)=16.173 E(VDW )=16.845 E(ELEC)=37.462 |
| E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=6.730 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 483614 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483373 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483219 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-3714.504 E(kin)=5536.612 temperature=428.079 |
| Etotal =-9251.117 grad(E)=32.340 E(BOND)=1815.504 E(ANGL)=1345.781 |
| E(DIHE)=1494.292 E(IMPR)=215.152 E(VDW )=622.956 E(ELEC)=-14795.645 |
| E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=48.145 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3638.978 E(kin)=5518.447 temperature=426.674 |
| Etotal =-9157.425 grad(E)=32.023 E(BOND)=1808.026 E(ANGL)=1332.027 |
| E(DIHE)=1499.467 E(IMPR)=230.258 E(VDW )=648.971 E(ELEC)=-14722.731 |
| E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=43.728 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.752 E(kin)=42.315 temperature=3.272 |
| Etotal =52.982 grad(E)=0.357 E(BOND)=25.723 E(ANGL)=27.709 |
| E(DIHE)=3.542 E(IMPR)=9.876 E(VDW )=29.849 E(ELEC)=45.510 |
| E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=6.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-3561.532 E(kin)=5523.064 temperature=427.031 |
| Etotal =-9084.597 grad(E)=32.159 E(BOND)=1817.125 E(ANGL)=1338.971 |
| E(DIHE)=1499.349 E(IMPR)=231.955 E(VDW )=661.068 E(ELEC)=-14679.559 |
| E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=43.174 |
| 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 100 steps -----------------------
| E(kin)+E(total)=101.155 E(kin)=43.968 temperature=3.400 |
| Etotal =97.877 grad(E)=0.406 E(BOND)=27.998 E(ANGL)=33.424 |
| E(DIHE)=4.618 E(IMPR)=13.506 E(VDW )=27.086 E(ELEC)=60.009 |
| E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=6.461 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 483279 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483492 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483621 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3764.684 E(kin)=5430.483 temperature=419.873 |
| Etotal =-9195.167 grad(E)=32.018 E(BOND)=1809.156 E(ANGL)=1351.060 |
| E(DIHE)=1481.913 E(IMPR)=207.159 E(VDW )=692.057 E(ELEC)=-14781.290 |
| E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=42.679 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3787.362 E(kin)=5499.379 temperature=425.200 |
| Etotal =-9286.741 grad(E)=31.809 E(BOND)=1784.040 E(ANGL)=1315.610 |
| E(DIHE)=1489.100 E(IMPR)=208.240 E(VDW )=691.491 E(ELEC)=-14822.398 |
| E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=43.450 |
| 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)=21.959 E(kin)=45.833 temperature=3.544 |
| Etotal =45.715 grad(E)=0.335 E(BOND)=39.081 E(ANGL)=26.034 |
| E(DIHE)=4.660 E(IMPR)=6.213 E(VDW )=23.676 E(ELEC)=25.096 |
| E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=2.981 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-3636.809 E(kin)=5515.169 temperature=426.421 |
| Etotal =-9151.978 grad(E)=32.042 E(BOND)=1806.097 E(ANGL)=1331.184 |
| E(DIHE)=1495.933 E(IMPR)=224.050 E(VDW )=671.209 E(ELEC)=-14727.172 |
| E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=43.266 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=135.335 E(kin)=45.975 temperature=3.555 |
| Etotal =127.137 grad(E)=0.418 E(BOND)=35.707 E(ANGL)=33.045 |
| E(DIHE)=6.693 E(IMPR)=16.108 E(VDW )=29.693 E(ELEC)=84.526 |
| E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=5.551 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 483920 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484416 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484568 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484961 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3690.987 E(kin)=5531.243 temperature=427.664 |
| Etotal =-9222.231 grad(E)=32.132 E(BOND)=1820.203 E(ANGL)=1337.842 |
| E(DIHE)=1491.260 E(IMPR)=201.400 E(VDW )=713.760 E(ELEC)=-14832.106 |
| E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=43.045 |
| 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)=-3695.643 E(kin)=5490.689 temperature=424.528 |
| Etotal =-9186.332 grad(E)=31.938 E(BOND)=1795.067 E(ANGL)=1323.716 |
| E(DIHE)=1491.407 E(IMPR)=210.542 E(VDW )=751.209 E(ELEC)=-14802.476 |
| E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=40.600 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.838 E(kin)=28.331 temperature=2.191 |
| Etotal =25.305 grad(E)=0.155 E(BOND)=24.046 E(ANGL)=29.311 |
| E(DIHE)=8.118 E(IMPR)=7.158 E(VDW )=46.565 E(ELEC)=50.430 |
| E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=3.505 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3651.518 E(kin)=5509.049 temperature=425.948 |
| Etotal =-9160.566 grad(E)=32.016 E(BOND)=1803.339 E(ANGL)=1329.317 |
| E(DIHE)=1494.801 E(IMPR)=220.673 E(VDW )=691.209 E(ELEC)=-14745.998 |
| E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=42.600 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=120.350 E(kin)=43.569 temperature=3.369 |
| Etotal =111.822 grad(E)=0.372 E(BOND)=33.520 E(ANGL)=32.315 |
| E(DIHE)=7.343 E(IMPR)=15.544 E(VDW )=49.024 E(ELEC)=84.009 |
| E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=5.245 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.08119 0.04803 -0.00391
ang. mom. [amu A/ps] : -38875.54626 233760.15162-103151.90884
kin. ener. [Kcal/mol] : 2.31102
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-3926.977 E(kin)=5205.398 temperature=402.470 |
| Etotal =-9132.375 grad(E)=31.933 E(BOND)=1796.399 E(ANGL)=1370.942 |
| E(DIHE)=1491.260 E(IMPR)=281.960 E(VDW )=713.760 E(ELEC)=-14832.106 |
| E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=43.045 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 485093 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485156 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484872 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484923 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4379.415 E(kin)=5129.073 temperature=396.569 |
| Etotal =-9508.488 grad(E)=31.266 E(BOND)=1802.979 E(ANGL)=1232.081 |
| E(DIHE)=1509.116 E(IMPR)=224.809 E(VDW )=710.283 E(ELEC)=-15022.376 |
| E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=31.082 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4189.568 E(kin)=5227.472 temperature=404.177 |
| Etotal =-9417.041 grad(E)=31.229 E(BOND)=1743.602 E(ANGL)=1243.861 |
| E(DIHE)=1502.966 E(IMPR)=228.560 E(VDW )=736.437 E(ELEC)=-14915.697 |
| E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=40.092 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=134.128 E(kin)=30.445 temperature=2.354 |
| Etotal =119.739 grad(E)=0.305 E(BOND)=33.939 E(ANGL)=42.446 |
| E(DIHE)=5.867 E(IMPR)=21.450 E(VDW )=31.952 E(ELEC)=45.932 |
| E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=5.307 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 484847 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484514 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484507 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484882 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4371.753 E(kin)=5157.737 temperature=398.785 |
| Etotal =-9529.490 grad(E)=31.063 E(BOND)=1771.931 E(ANGL)=1207.523 |
| E(DIHE)=1505.570 E(IMPR)=232.777 E(VDW )=719.836 E(ELEC)=-15014.937 |
| E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=46.116 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-4351.860 E(kin)=5172.944 temperature=399.961 |
| Etotal =-9524.804 grad(E)=30.964 E(BOND)=1721.868 E(ANGL)=1224.764 |
| E(DIHE)=1511.237 E(IMPR)=225.661 E(VDW )=732.395 E(ELEC)=-14982.420 |
| E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=39.916 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.881 E(kin)=25.120 temperature=1.942 |
| Etotal =28.415 grad(E)=0.197 E(BOND)=28.933 E(ANGL)=24.347 |
| E(DIHE)=5.337 E(IMPR)=7.252 E(VDW )=18.195 E(ELEC)=26.355 |
| E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=5.540 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-4270.714 E(kin)=5200.208 temperature=402.069 |
| Etotal =-9470.922 grad(E)=31.096 E(BOND)=1732.735 E(ANGL)=1234.312 |
| E(DIHE)=1507.102 E(IMPR)=227.111 E(VDW )=734.416 E(ELEC)=-14949.058 |
| E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=40.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=125.389 E(kin)=39.016 temperature=3.017 |
| Etotal =102.350 grad(E)=0.289 E(BOND)=33.355 E(ANGL)=35.894 |
| E(DIHE)=6.968 E(IMPR)=16.076 E(VDW )=26.079 E(ELEC)=50.151 |
| E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=5.426 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 485166 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485646 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486268 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4522.103 E(kin)=5179.188 temperature=400.443 |
| Etotal =-9701.291 grad(E)=30.686 E(BOND)=1728.965 E(ANGL)=1243.846 |
| E(DIHE)=1489.416 E(IMPR)=195.669 E(VDW )=750.827 E(ELEC)=-15152.330 |
| E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=40.536 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4427.263 E(kin)=5191.392 temperature=401.387 |
| Etotal =-9618.655 grad(E)=30.917 E(BOND)=1715.424 E(ANGL)=1234.991 |
| E(DIHE)=1496.994 E(IMPR)=215.842 E(VDW )=724.877 E(ELEC)=-15051.346 |
| E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=41.694 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=49.365 E(kin)=30.393 temperature=2.350 |
| Etotal =61.475 grad(E)=0.193 E(BOND)=24.428 E(ANGL)=21.656 |
| E(DIHE)=4.611 E(IMPR)=13.380 E(VDW )=17.110 E(ELEC)=50.681 |
| E(HARM)=0.000 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=5.039 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4322.897 E(kin)=5197.269 temperature=401.841 |
| Etotal =-9520.167 grad(E)=31.037 E(BOND)=1726.965 E(ANGL)=1234.539 |
| E(DIHE)=1503.732 E(IMPR)=223.355 E(VDW )=731.236 E(ELEC)=-14983.154 |
| E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=40.567 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=129.383 E(kin)=36.606 temperature=2.830 |
| Etotal =114.427 grad(E)=0.274 E(BOND)=31.737 E(ANGL)=31.865 |
| E(DIHE)=7.884 E(IMPR)=16.131 E(VDW )=23.900 E(ELEC)=69.700 |
| E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=5.360 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 486603 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486925 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 487391 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 487972 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 488577 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4496.963 E(kin)=5189.819 temperature=401.265 |
| Etotal =-9686.782 grad(E)=30.821 E(BOND)=1763.083 E(ANGL)=1182.040 |
| E(DIHE)=1498.884 E(IMPR)=221.011 E(VDW )=697.029 E(ELEC)=-15087.800 |
| E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=35.385 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4507.856 E(kin)=5170.954 temperature=399.807 |
| Etotal =-9678.810 grad(E)=30.812 E(BOND)=1708.274 E(ANGL)=1215.964 |
| E(DIHE)=1491.572 E(IMPR)=203.329 E(VDW )=731.129 E(ELEC)=-15074.082 |
| E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=41.575 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.341 E(kin)=25.740 temperature=1.990 |
| Etotal =27.903 grad(E)=0.078 E(BOND)=28.058 E(ANGL)=28.638 |
| E(DIHE)=4.495 E(IMPR)=11.046 E(VDW )=26.723 E(ELEC)=37.448 |
| E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=6.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-4369.137 E(kin)=5190.691 temperature=401.333 |
| Etotal =-9559.827 grad(E)=30.980 E(BOND)=1722.292 E(ANGL)=1229.895 |
| E(DIHE)=1500.692 E(IMPR)=218.348 E(VDW )=731.210 E(ELEC)=-15005.886 |
| E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=40.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=138.002 E(kin)=36.062 temperature=2.788 |
| Etotal =121.382 grad(E)=0.260 E(BOND)=31.902 E(ANGL)=32.113 |
| E(DIHE)=8.910 E(IMPR)=17.345 E(VDW )=24.636 E(ELEC)=74.460 |
| E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=5.645 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.02350 -0.03381 -0.02824
ang. mom. [amu A/ps] : 12178.67813-184427.87901-116626.23890
kin. ener. [Kcal/mol] : 0.64630
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-4776.307 E(kin)=4813.965 temperature=372.205 |
| Etotal =-9590.271 grad(E)=30.719 E(BOND)=1741.294 E(ANGL)=1211.936 |
| E(DIHE)=1498.884 E(IMPR)=309.416 E(VDW )=697.029 E(ELEC)=-15087.800 |
| E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=35.385 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 488567 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 488794 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489362 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5097.378 E(kin)=4885.905 temperature=377.767 |
| Etotal =-9983.282 grad(E)=29.886 E(BOND)=1650.297 E(ANGL)=1179.248 |
| E(DIHE)=1487.930 E(IMPR)=183.765 E(VDW )=765.399 E(ELEC)=-15302.510 |
| E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=51.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4985.861 E(kin)=4891.067 temperature=378.167 |
| Etotal =-9876.927 grad(E)=30.014 E(BOND)=1649.608 E(ANGL)=1178.972 |
| E(DIHE)=1501.456 E(IMPR)=227.449 E(VDW )=683.708 E(ELEC)=-15166.192 |
| E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=45.842 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=111.636 E(kin)=41.185 temperature=3.184 |
| Etotal =99.133 grad(E)=0.357 E(BOND)=34.400 E(ANGL)=29.898 |
| E(DIHE)=8.281 E(IMPR)=22.160 E(VDW )=59.753 E(ELEC)=87.248 |
| E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=5.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 489795 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 490508 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 490915 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 491476 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5251.685 E(kin)=4836.078 temperature=373.915 |
| Etotal =-10087.763 grad(E)=29.977 E(BOND)=1699.646 E(ANGL)=1112.603 |
| E(DIHE)=1507.656 E(IMPR)=224.036 E(VDW )=835.095 E(ELEC)=-15510.297 |
| E(HARM)=0.000 E(CDIH)=0.113 E(NCS )=0.000 E(NOE )=43.385 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5178.101 E(kin)=4868.430 temperature=376.416 |
| Etotal =-10046.531 grad(E)=29.735 E(BOND)=1642.776 E(ANGL)=1159.034 |
| E(DIHE)=1494.244 E(IMPR)=206.689 E(VDW )=794.725 E(ELEC)=-15388.920 |
| E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=42.943 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.410 E(kin)=30.031 temperature=2.322 |
| Etotal =55.946 grad(E)=0.332 E(BOND)=35.714 E(ANGL)=23.681 |
| E(DIHE)=6.118 E(IMPR)=11.536 E(VDW )=19.210 E(ELEC)=62.905 |
| E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5081.981 E(kin)=4879.748 temperature=377.291 |
| Etotal =-9961.729 grad(E)=29.874 E(BOND)=1646.192 E(ANGL)=1169.003 |
| E(DIHE)=1497.850 E(IMPR)=217.069 E(VDW )=739.216 E(ELEC)=-15277.556 |
| E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=44.393 |
| 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 100 steps -----------------------
| E(kin)+E(total)=128.637 E(kin)=37.778 temperature=2.921 |
| Etotal =116.919 grad(E)=0.372 E(BOND)=35.229 E(ANGL)=28.753 |
| E(DIHE)=8.124 E(IMPR)=20.489 E(VDW )=71.070 E(ELEC)=134.857 |
| E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=4.652 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 492407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 493194 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 494114 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 495042 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5251.776 E(kin)=4894.578 temperature=378.438 |
| Etotal =-10146.354 grad(E)=29.605 E(BOND)=1605.161 E(ANGL)=1161.303 |
| E(DIHE)=1509.066 E(IMPR)=205.756 E(VDW )=813.968 E(ELEC)=-15483.480 |
| E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=40.908 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5266.791 E(kin)=4851.284 temperature=375.091 |
| Etotal =-10118.076 grad(E)=29.571 E(BOND)=1624.369 E(ANGL)=1134.142 |
| E(DIHE)=1505.102 E(IMPR)=216.591 E(VDW )=827.436 E(ELEC)=-15476.458 |
| E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=48.595 |
| 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)=13.680 E(kin)=35.053 temperature=2.710 |
| Etotal =36.617 grad(E)=0.340 E(BOND)=29.289 E(ANGL)=23.810 |
| E(DIHE)=5.799 E(IMPR)=9.016 E(VDW )=15.651 E(ELEC)=31.972 |
| E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=4.478 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-5143.584 E(kin)=4870.260 temperature=376.558 |
| Etotal =-10013.845 grad(E)=29.773 E(BOND)=1638.917 E(ANGL)=1157.383 |
| E(DIHE)=1500.268 E(IMPR)=216.910 E(VDW )=768.623 E(ELEC)=-15343.857 |
| E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=45.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=136.689 E(kin)=39.256 temperature=3.035 |
| Etotal =122.443 grad(E)=0.389 E(BOND)=34.917 E(ANGL)=31.784 |
| E(DIHE)=8.179 E(IMPR)=17.522 E(VDW )=71.961 E(ELEC)=145.797 |
| E(HARM)=0.000 E(CDIH)=1.161 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 |
-------------------------------------------------------------------------------
NBONDS: found 495965 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 496990 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 497685 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-5328.055 E(kin)=4794.745 temperature=370.719 |
| Etotal =-10122.800 grad(E)=29.812 E(BOND)=1690.848 E(ANGL)=1172.934 |
| E(DIHE)=1498.007 E(IMPR)=206.282 E(VDW )=898.526 E(ELEC)=-15638.976 |
| E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=48.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5286.340 E(kin)=4857.315 temperature=375.557 |
| Etotal =-10143.655 grad(E)=29.550 E(BOND)=1625.628 E(ANGL)=1160.705 |
| E(DIHE)=1504.580 E(IMPR)=207.599 E(VDW )=884.385 E(ELEC)=-15569.197 |
| E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=39.797 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.099 E(kin)=27.096 temperature=2.095 |
| Etotal =37.267 grad(E)=0.286 E(BOND)=28.659 E(ANGL)=28.163 |
| E(DIHE)=5.688 E(IMPR)=6.182 E(VDW )=40.391 E(ELEC)=78.652 |
| E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=4.507 |
| 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)=-5179.273 E(kin)=4867.024 temperature=376.308 |
| Etotal =-10046.297 grad(E)=29.718 E(BOND)=1635.595 E(ANGL)=1158.213 |
| E(DIHE)=1501.346 E(IMPR)=214.582 E(VDW )=797.564 E(ELEC)=-15400.192 |
| E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=44.294 |
| 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 200 steps -----------------------
| E(kin)+E(total)=134.087 E(kin)=37.024 temperature=2.863 |
| Etotal =121.454 grad(E)=0.378 E(BOND)=33.953 E(ANGL)=30.952 |
| E(DIHE)=7.858 E(IMPR)=16.002 E(VDW )=82.489 E(ELEC)=164.347 |
| E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=5.531 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.02512 -0.01514 0.00134
ang. mom. [amu A/ps] :-121824.96889 -36353.03141 68624.22206
kin. ener. [Kcal/mol] : 0.22341
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-5472.519 E(kin)=4557.394 temperature=352.368 |
| Etotal =-10029.912 grad(E)=29.768 E(BOND)=1669.984 E(ANGL)=1204.173 |
| E(DIHE)=1498.007 E(IMPR)=288.795 E(VDW )=898.526 E(ELEC)=-15638.976 |
| E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=48.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 498402 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498804 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498672 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5999.127 E(kin)=4549.676 temperature=351.771 |
| Etotal =-10548.803 grad(E)=28.308 E(BOND)=1547.262 E(ANGL)=1099.816 |
| E(DIHE)=1514.665 E(IMPR)=205.528 E(VDW )=904.484 E(ELEC)=-15868.870 |
| E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=44.839 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-5804.366 E(kin)=4590.099 temperature=354.896 |
| Etotal =-10394.466 grad(E)=29.037 E(BOND)=1564.793 E(ANGL)=1142.318 |
| E(DIHE)=1506.846 E(IMPR)=215.593 E(VDW )=868.292 E(ELEC)=-15732.990 |
| E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=38.312 |
| 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)=164.547 E(kin)=48.846 temperature=3.777 |
| Etotal =139.224 grad(E)=0.412 E(BOND)=46.640 E(ANGL)=39.975 |
| E(DIHE)=5.720 E(IMPR)=16.763 E(VDW )=22.270 E(ELEC)=77.124 |
| E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=6.813 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 498779 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498919 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 499194 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-6111.862 E(kin)=4491.381 temperature=347.264 |
| Etotal =-10603.243 grad(E)=28.614 E(BOND)=1622.277 E(ANGL)=1065.014 |
| E(DIHE)=1499.056 E(IMPR)=212.349 E(VDW )=958.252 E(ELEC)=-16013.169 |
| E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=52.246 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6049.033 E(kin)=4540.015 temperature=351.024 |
| Etotal =-10589.048 grad(E)=28.683 E(BOND)=1544.255 E(ANGL)=1097.543 |
| E(DIHE)=1507.746 E(IMPR)=206.111 E(VDW )=960.688 E(ELEC)=-15957.435 |
| E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=49.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.403 E(kin)=30.805 temperature=2.382 |
| Etotal =46.944 grad(E)=0.235 E(BOND)=46.089 E(ANGL)=19.957 |
| E(DIHE)=5.296 E(IMPR)=7.465 E(VDW )=42.963 E(ELEC)=84.351 |
| E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=6.983 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-5926.700 E(kin)=4565.057 temperature=352.960 |
| Etotal =-10491.757 grad(E)=28.860 E(BOND)=1554.524 E(ANGL)=1119.930 |
| E(DIHE)=1507.296 E(IMPR)=210.852 E(VDW )=914.490 E(ELEC)=-15845.213 |
| E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=44.065 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=170.888 E(kin)=47.901 temperature=3.704 |
| Etotal =142.335 grad(E)=0.379 E(BOND)=47.489 E(ANGL)=38.722 |
| E(DIHE)=5.530 E(IMPR)=13.814 E(VDW )=57.491 E(ELEC)=138.295 |
| E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=8.983 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 499536 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 499679 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500211 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6129.586 E(kin)=4520.147 temperature=349.488 |
| Etotal =-10649.733 grad(E)=28.286 E(BOND)=1534.183 E(ANGL)=1062.227 |
| E(DIHE)=1481.995 E(IMPR)=202.170 E(VDW )=906.156 E(ELEC)=-15885.652 |
| E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=46.049 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6153.961 E(kin)=4529.269 temperature=350.193 |
| Etotal =-10683.230 grad(E)=28.489 E(BOND)=1522.406 E(ANGL)=1089.066 |
| E(DIHE)=1490.923 E(IMPR)=205.871 E(VDW )=899.828 E(ELEC)=-15943.723 |
| E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=49.949 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.557 E(kin)=44.783 temperature=3.463 |
| Etotal =52.168 grad(E)=0.281 E(BOND)=41.967 E(ANGL)=26.970 |
| E(DIHE)=4.450 E(IMPR)=10.473 E(VDW )=18.308 E(ELEC)=47.062 |
| E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=6.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-6002.454 E(kin)=4553.128 temperature=352.038 |
| Etotal =-10555.581 grad(E)=28.736 E(BOND)=1543.818 E(ANGL)=1109.642 |
| E(DIHE)=1501.838 E(IMPR)=209.192 E(VDW )=909.603 E(ELEC)=-15878.050 |
| E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=46.027 |
| 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 150 steps -----------------------
| E(kin)+E(total)=177.108 E(kin)=49.828 temperature=3.853 |
| Etotal =150.201 grad(E)=0.391 E(BOND)=48.164 E(ANGL)=38.128 |
| E(DIHE)=9.304 E(IMPR)=13.011 E(VDW )=48.610 E(ELEC)=125.080 |
| E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=8.699 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 500896 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501791 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502494 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-6176.765 E(kin)=4565.389 temperature=352.986 |
| Etotal =-10742.155 grad(E)=28.452 E(BOND)=1583.282 E(ANGL)=1073.837 |
| E(DIHE)=1499.100 E(IMPR)=204.143 E(VDW )=912.977 E(ELEC)=-16058.483 |
| E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=40.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6132.949 E(kin)=4534.294 temperature=350.582 |
| Etotal =-10667.243 grad(E)=28.541 E(BOND)=1529.362 E(ANGL)=1083.542 |
| E(DIHE)=1496.899 E(IMPR)=201.627 E(VDW )=907.856 E(ELEC)=-15931.296 |
| E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=42.915 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.448 E(kin)=33.380 temperature=2.581 |
| Etotal =45.838 grad(E)=0.288 E(BOND)=42.235 E(ANGL)=21.231 |
| E(DIHE)=11.211 E(IMPR)=9.348 E(VDW )=26.354 E(ELEC)=68.908 |
| E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=2.355 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-6035.077 E(kin)=4548.419 temperature=351.674 |
| Etotal =-10583.497 grad(E)=28.688 E(BOND)=1540.204 E(ANGL)=1103.117 |
| E(DIHE)=1500.604 E(IMPR)=207.301 E(VDW )=909.166 E(ELEC)=-15891.361 |
| E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=45.249 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=164.075 E(kin)=46.981 temperature=3.632 |
| Etotal =140.653 grad(E)=0.378 E(BOND)=47.169 E(ANGL)=36.479 |
| E(DIHE)=10.046 E(IMPR)=12.631 E(VDW )=44.118 E(ELEC)=115.985 |
| E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=7.743 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.05827 0.03329 0.01190
ang. mom. [amu A/ps] :-138146.95010-151408.85721 -41651.71356
kin. ener. [Kcal/mol] : 1.20422
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-6422.996 E(kin)=4227.609 temperature=326.869 |
| Etotal =-10650.604 grad(E)=28.456 E(BOND)=1564.913 E(ANGL)=1102.099 |
| E(DIHE)=1499.100 E(IMPR)=285.801 E(VDW )=912.977 E(ELEC)=-16058.483 |
| E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=40.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 502724 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502561 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502433 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-6752.518 E(kin)=4189.601 temperature=323.931 |
| Etotal =-10942.118 grad(E)=27.875 E(BOND)=1559.370 E(ANGL)=1034.738 |
| E(DIHE)=1510.507 E(IMPR)=209.413 E(VDW )=921.127 E(ELEC)=-16229.322 |
| E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=49.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6621.528 E(kin)=4242.684 temperature=328.035 |
| Etotal =-10864.212 grad(E)=28.056 E(BOND)=1494.859 E(ANGL)=1078.348 |
| E(DIHE)=1510.003 E(IMPR)=206.373 E(VDW )=896.685 E(ELEC)=-16097.695 |
| E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=45.858 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=99.047 E(kin)=35.184 temperature=2.720 |
| Etotal =87.720 grad(E)=0.238 E(BOND)=40.944 E(ANGL)=21.687 |
| E(DIHE)=8.048 E(IMPR)=21.228 E(VDW )=27.037 E(ELEC)=53.125 |
| E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=4.253 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 502426 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502804 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503174 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503479 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-6864.044 E(kin)=4217.597 temperature=326.095 |
| Etotal =-11081.641 grad(E)=27.644 E(BOND)=1550.661 E(ANGL)=1045.780 |
| E(DIHE)=1509.743 E(IMPR)=188.468 E(VDW )=935.523 E(ELEC)=-16371.468 |
| E(HARM)=0.000 E(CDIH)=0.233 E(NCS )=0.000 E(NOE )=59.420 |
| 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)=-6819.137 E(kin)=4218.038 temperature=326.129 |
| Etotal =-11037.174 grad(E)=27.722 E(BOND)=1470.919 E(ANGL)=1050.098 |
| E(DIHE)=1504.759 E(IMPR)=203.518 E(VDW )=974.884 E(ELEC)=-16290.690 |
| E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=47.265 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.927 E(kin)=24.544 temperature=1.898 |
| Etotal =40.107 grad(E)=0.145 E(BOND)=44.511 E(ANGL)=22.625 |
| E(DIHE)=8.338 E(IMPR)=6.386 E(VDW )=30.500 E(ELEC)=53.300 |
| E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=7.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-6720.332 E(kin)=4230.361 temperature=327.082 |
| Etotal =-10950.693 grad(E)=27.889 E(BOND)=1482.889 E(ANGL)=1064.223 |
| E(DIHE)=1507.381 E(IMPR)=204.945 E(VDW )=935.784 E(ELEC)=-16194.193 |
| E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=46.561 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=124.198 E(kin)=32.742 temperature=2.532 |
| Etotal =110.140 grad(E)=0.258 E(BOND)=44.409 E(ANGL)=26.280 |
| E(DIHE)=8.604 E(IMPR)=15.740 E(VDW )=48.574 E(ELEC)=110.197 |
| E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=6.300 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 503924 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504568 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505068 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6939.931 E(kin)=4226.188 temperature=326.760 |
| Etotal =-11166.118 grad(E)=27.412 E(BOND)=1468.902 E(ANGL)=1048.513 |
| E(DIHE)=1504.078 E(IMPR)=206.186 E(VDW )=976.105 E(ELEC)=-16418.426 |
| E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=45.831 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6892.234 E(kin)=4212.538 temperature=325.704 |
| Etotal =-11104.772 grad(E)=27.592 E(BOND)=1463.618 E(ANGL)=1038.909 |
| E(DIHE)=1511.315 E(IMPR)=194.658 E(VDW )=988.840 E(ELEC)=-16350.459 |
| E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=47.018 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.697 E(kin)=30.785 temperature=2.380 |
| Etotal =38.126 grad(E)=0.177 E(BOND)=35.904 E(ANGL)=16.053 |
| E(DIHE)=4.524 E(IMPR)=9.924 E(VDW )=34.559 E(ELEC)=53.271 |
| E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=4.818 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-6777.633 E(kin)=4224.420 temperature=326.623 |
| Etotal =-11002.053 grad(E)=27.790 E(BOND)=1476.465 E(ANGL)=1055.785 |
| E(DIHE)=1508.692 E(IMPR)=201.516 E(VDW )=953.469 E(ELEC)=-16246.282 |
| E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=46.714 |
| 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 150 steps -----------------------
| E(kin)+E(total)=130.468 E(kin)=33.184 temperature=2.566 |
| Etotal =117.675 grad(E)=0.273 E(BOND)=42.743 E(ANGL)=26.243 |
| E(DIHE)=7.721 E(IMPR)=14.883 E(VDW )=50.957 E(ELEC)=120.283 |
| E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=5.852 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 505516 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506014 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506849 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507253 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-6987.240 E(kin)=4212.610 temperature=325.710 |
| Etotal =-11199.851 grad(E)=27.316 E(BOND)=1489.955 E(ANGL)=1037.530 |
| E(DIHE)=1503.526 E(IMPR)=187.109 E(VDW )=1051.662 E(ELEC)=-16519.382 |
| E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=48.672 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6980.328 E(kin)=4209.058 temperature=325.435 |
| Etotal =-11189.385 grad(E)=27.470 E(BOND)=1456.946 E(ANGL)=1044.655 |
| E(DIHE)=1505.772 E(IMPR)=202.263 E(VDW )=1008.398 E(ELEC)=-16449.787 |
| E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=40.164 |
| 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)=21.358 E(kin)=32.139 temperature=2.485 |
| Etotal =32.791 grad(E)=0.230 E(BOND)=30.267 E(ANGL)=29.358 |
| E(DIHE)=5.066 E(IMPR)=7.715 E(VDW )=43.729 E(ELEC)=59.578 |
| E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=4.647 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-6828.306 E(kin)=4220.579 temperature=326.326 |
| Etotal =-11048.886 grad(E)=27.710 E(BOND)=1471.585 E(ANGL)=1053.003 |
| E(DIHE)=1507.962 E(IMPR)=201.703 E(VDW )=967.202 E(ELEC)=-16297.158 |
| E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=45.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=143.471 E(kin)=33.591 temperature=2.597 |
| Etotal =131.280 grad(E)=0.297 E(BOND)=40.874 E(ANGL)=27.482 |
| E(DIHE)=7.261 E(IMPR)=13.458 E(VDW )=54.692 E(ELEC)=139.655 |
| E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=6.255 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.00207 -0.05561 0.01504
ang. mom. [amu A/ps] :-193136.56995-102845.24448 129813.61365
kin. ener. [Kcal/mol] : 0.86162
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-7282.216 E(kin)=3834.331 temperature=296.462 |
| Etotal =-11116.546 grad(E)=27.404 E(BOND)=1471.917 E(ANGL)=1065.550 |
| E(DIHE)=1503.526 E(IMPR)=260.432 E(VDW )=1051.662 E(ELEC)=-16519.382 |
| E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=48.672 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 507466 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507409 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7621.997 E(kin)=3871.264 temperature=299.318 |
| Etotal =-11493.260 grad(E)=26.787 E(BOND)=1408.179 E(ANGL)=955.907 |
| E(DIHE)=1514.343 E(IMPR)=193.761 E(VDW )=986.664 E(ELEC)=-16603.102 |
| E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=49.596 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7468.287 E(kin)=3922.794 temperature=303.302 |
| Etotal =-11391.081 grad(E)=26.793 E(BOND)=1426.520 E(ANGL)=978.482 |
| E(DIHE)=1502.264 E(IMPR)=208.234 E(VDW )=997.770 E(ELEC)=-16555.110 |
| E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=48.726 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=124.085 E(kin)=38.552 temperature=2.981 |
| Etotal =120.585 grad(E)=0.355 E(BOND)=28.906 E(ANGL)=32.296 |
| E(DIHE)=5.372 E(IMPR)=19.732 E(VDW )=49.413 E(ELEC)=44.804 |
| E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=6.348 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 507249 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507238 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507549 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7746.938 E(kin)=3897.309 temperature=301.331 |
| Etotal =-11644.247 grad(E)=26.249 E(BOND)=1412.657 E(ANGL)=938.575 |
| E(DIHE)=1513.574 E(IMPR)=184.513 E(VDW )=1090.764 E(ELEC)=-16836.164 |
| E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=49.594 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7689.491 E(kin)=3895.745 temperature=301.210 |
| Etotal =-11585.236 grad(E)=26.402 E(BOND)=1400.693 E(ANGL)=971.484 |
| E(DIHE)=1509.104 E(IMPR)=185.529 E(VDW )=1044.223 E(ELEC)=-16748.535 |
| E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=50.873 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=48.120 E(kin)=31.691 temperature=2.450 |
| Etotal =56.293 grad(E)=0.363 E(BOND)=34.168 E(ANGL)=22.786 |
| E(DIHE)=3.937 E(IMPR)=8.954 E(VDW )=36.902 E(ELEC)=88.877 |
| E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=5.109 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7578.889 E(kin)=3909.270 temperature=302.256 |
| Etotal =-11488.159 grad(E)=26.598 E(BOND)=1413.606 E(ANGL)=974.983 |
| E(DIHE)=1505.684 E(IMPR)=196.882 E(VDW )=1020.996 E(ELEC)=-16651.822 |
| E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=49.799 |
| 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 100 steps -----------------------
| E(kin)+E(total)=145.221 E(kin)=37.791 temperature=2.922 |
| Etotal =135.200 grad(E)=0.409 E(BOND)=34.180 E(ANGL)=28.166 |
| E(DIHE)=5.820 E(IMPR)=19.069 E(VDW )=49.408 E(ELEC)=119.610 |
| E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=5.861 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 507431 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507774 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 508268 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7766.967 E(kin)=3899.525 temperature=301.503 |
| Etotal =-11666.492 grad(E)=26.238 E(BOND)=1399.972 E(ANGL)=955.562 |
| E(DIHE)=1512.150 E(IMPR)=189.714 E(VDW )=1031.824 E(ELEC)=-16803.615 |
| E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=46.187 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7766.530 E(kin)=3882.803 temperature=300.210 |
| Etotal =-11649.333 grad(E)=26.303 E(BOND)=1392.611 E(ANGL)=959.352 |
| E(DIHE)=1515.752 E(IMPR)=198.702 E(VDW )=1067.795 E(ELEC)=-16833.525 |
| E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=48.310 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.424 E(kin)=22.689 temperature=1.754 |
| Etotal =26.926 grad(E)=0.174 E(BOND)=34.392 E(ANGL)=26.137 |
| E(DIHE)=7.848 E(IMPR)=9.042 E(VDW )=23.110 E(ELEC)=37.826 |
| E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=2.715 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-7641.436 E(kin)=3900.447 temperature=301.574 |
| Etotal =-11541.883 grad(E)=26.499 E(BOND)=1406.608 E(ANGL)=969.773 |
| E(DIHE)=1509.040 E(IMPR)=197.489 E(VDW )=1036.596 E(ELEC)=-16712.390 |
| E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=49.303 |
| 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 150 steps -----------------------
| E(kin)+E(total)=148.273 E(kin)=35.768 temperature=2.766 |
| Etotal =134.909 grad(E)=0.375 E(BOND)=35.652 E(ANGL)=28.476 |
| E(DIHE)=8.102 E(IMPR)=16.444 E(VDW )=47.876 E(ELEC)=131.725 |
| E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=5.084 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 508862 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509604 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510292 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511102 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7827.359 E(kin)=3922.939 temperature=303.313 |
| Etotal =-11750.299 grad(E)=26.177 E(BOND)=1422.680 E(ANGL)=951.136 |
| E(DIHE)=1502.733 E(IMPR)=190.487 E(VDW )=1051.637 E(ELEC)=-16904.594 |
| E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=35.015 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7795.298 E(kin)=3888.138 temperature=300.622 |
| Etotal =-11683.436 grad(E)=26.234 E(BOND)=1391.122 E(ANGL)=958.640 |
| E(DIHE)=1499.810 E(IMPR)=190.056 E(VDW )=1067.758 E(ELEC)=-16838.611 |
| E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=46.333 |
| 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)=16.375 E(kin)=19.508 temperature=1.508 |
| Etotal =26.894 grad(E)=0.121 E(BOND)=33.453 E(ANGL)=19.986 |
| E(DIHE)=7.994 E(IMPR)=8.844 E(VDW )=18.906 E(ELEC)=44.509 |
| E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=7.778 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7679.901 E(kin)=3897.370 temperature=301.336 |
| Etotal =-11577.272 grad(E)=26.433 E(BOND)=1402.736 E(ANGL)=966.990 |
| E(DIHE)=1506.732 E(IMPR)=195.631 E(VDW )=1044.386 E(ELEC)=-16743.945 |
| E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=48.560 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=144.894 E(kin)=32.910 temperature=2.545 |
| Etotal =132.620 grad(E)=0.350 E(BOND)=35.750 E(ANGL)=27.042 |
| E(DIHE)=9.010 E(IMPR)=15.255 E(VDW )=44.615 E(ELEC)=128.437 |
| E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=6.014 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.03757 -0.01876 -0.01755
ang. mom. [amu A/ps] : 180979.94958 39318.35823 -4881.63095
kin. ener. [Kcal/mol] : 0.53712
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-8089.460 E(kin)=3587.888 temperature=277.408 |
| Etotal =-11677.348 grad(E)=26.355 E(BOND)=1406.608 E(ANGL)=976.388 |
| E(DIHE)=1502.733 E(IMPR)=254.257 E(VDW )=1051.637 E(ELEC)=-16904.594 |
| E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=35.015 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 511212 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511228 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511261 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-8437.278 E(kin)=3573.324 temperature=276.282 |
| Etotal =-12010.603 grad(E)=25.178 E(BOND)=1365.019 E(ANGL)=868.421 |
| E(DIHE)=1516.384 E(IMPR)=198.895 E(VDW )=1063.823 E(ELEC)=-17077.415 |
| E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=52.688 |
| 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)=-8295.317 E(kin)=3598.672 temperature=278.241 |
| Etotal =-11893.989 grad(E)=25.620 E(BOND)=1354.193 E(ANGL)=904.854 |
| E(DIHE)=1510.492 E(IMPR)=191.179 E(VDW )=1069.091 E(ELEC)=-16973.600 |
| E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=48.467 |
| 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)=105.774 E(kin)=27.101 temperature=2.095 |
| Etotal =95.636 grad(E)=0.361 E(BOND)=32.304 E(ANGL)=31.440 |
| E(DIHE)=5.624 E(IMPR)=16.439 E(VDW )=14.071 E(ELEC)=79.493 |
| E(HARM)=0.000 E(CDIH)=0.765 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 |
-------------------------------------------------------------------------------
NBONDS: found 511576 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511783 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 512227 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-8508.771 E(kin)=3561.570 temperature=275.373 |
| Etotal =-12070.340 grad(E)=25.177 E(BOND)=1366.320 E(ANGL)=893.755 |
| E(DIHE)=1514.192 E(IMPR)=182.424 E(VDW )=1149.788 E(ELEC)=-17223.846 |
| E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=45.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8474.687 E(kin)=3565.282 temperature=275.660 |
| Etotal =-12039.969 grad(E)=25.331 E(BOND)=1340.305 E(ANGL)=895.074 |
| E(DIHE)=1516.886 E(IMPR)=181.879 E(VDW )=1091.972 E(ELEC)=-17115.748 |
| E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=48.240 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.792 E(kin)=22.188 temperature=1.716 |
| Etotal =39.039 grad(E)=0.196 E(BOND)=28.694 E(ANGL)=21.635 |
| E(DIHE)=5.397 E(IMPR)=10.292 E(VDW )=31.800 E(ELEC)=65.249 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=3.655 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8385.002 E(kin)=3581.977 temperature=276.951 |
| Etotal =-11966.979 grad(E)=25.475 E(BOND)=1347.249 E(ANGL)=899.964 |
| E(DIHE)=1513.689 E(IMPR)=186.529 E(VDW )=1080.532 E(ELEC)=-17044.674 |
| E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=48.354 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=119.199 E(kin)=29.868 temperature=2.309 |
| Etotal =103.260 grad(E)=0.325 E(BOND)=31.332 E(ANGL)=27.426 |
| E(DIHE)=6.372 E(IMPR)=14.481 E(VDW )=27.120 E(ELEC)=101.684 |
| E(HARM)=0.000 E(CDIH)=0.873 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 |
-------------------------------------------------------------------------------
NBONDS: found 512749 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 513625 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 514249 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8508.736 E(kin)=3548.212 temperature=274.340 |
| Etotal =-12056.948 grad(E)=25.445 E(BOND)=1366.512 E(ANGL)=854.953 |
| E(DIHE)=1494.863 E(IMPR)=184.447 E(VDW )=1091.441 E(ELEC)=-17104.551 |
| E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=54.078 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8521.004 E(kin)=3556.862 temperature=275.009 |
| Etotal =-12077.866 grad(E)=25.219 E(BOND)=1337.217 E(ANGL)=894.090 |
| E(DIHE)=1503.710 E(IMPR)=180.093 E(VDW )=1142.946 E(ELEC)=-17184.559 |
| E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=47.683 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.274 E(kin)=17.347 temperature=1.341 |
| Etotal =18.645 grad(E)=0.214 E(BOND)=27.526 E(ANGL)=22.412 |
| E(DIHE)=5.099 E(IMPR)=7.599 E(VDW )=27.927 E(ELEC)=53.368 |
| E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=6.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8430.336 E(kin)=3573.605 temperature=276.303 |
| Etotal =-12003.941 grad(E)=25.390 E(BOND)=1343.905 E(ANGL)=898.006 |
| E(DIHE)=1510.363 E(IMPR)=184.384 E(VDW )=1101.336 E(ELEC)=-17091.302 |
| E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=48.130 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=116.620 E(kin)=28.900 temperature=2.235 |
| Etotal =99.784 grad(E)=0.317 E(BOND)=30.486 E(ANGL)=26.011 |
| E(DIHE)=7.607 E(IMPR)=12.971 E(VDW )=40.200 E(ELEC)=110.413 |
| E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=5.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 514860 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 515757 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 516520 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-8593.173 E(kin)=3563.324 temperature=275.508 |
| Etotal =-12156.497 grad(E)=25.351 E(BOND)=1355.164 E(ANGL)=859.174 |
| E(DIHE)=1504.999 E(IMPR)=190.761 E(VDW )=1126.695 E(ELEC)=-17241.144 |
| E(HARM)=0.000 E(CDIH)=5.001 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8550.893 E(kin)=3567.481 temperature=275.830 |
| Etotal =-12118.374 grad(E)=25.168 E(BOND)=1328.189 E(ANGL)=877.022 |
| E(DIHE)=1498.822 E(IMPR)=193.652 E(VDW )=1127.373 E(ELEC)=-17193.104 |
| E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=48.092 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.777 E(kin)=20.932 temperature=1.618 |
| Etotal =35.406 grad(E)=0.143 E(BOND)=25.847 E(ANGL)=18.770 |
| E(DIHE)=3.201 E(IMPR)=8.450 E(VDW )=27.512 E(ELEC)=70.127 |
| E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=7.164 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-8460.475 E(kin)=3572.074 temperature=276.185 |
| Etotal =-12032.550 grad(E)=25.335 E(BOND)=1339.976 E(ANGL)=892.760 |
| E(DIHE)=1507.477 E(IMPR)=186.701 E(VDW )=1107.846 E(ELEC)=-17116.753 |
| E(HARM)=0.000 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=48.121 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=114.660 E(kin)=27.258 temperature=2.108 |
| Etotal =101.174 grad(E)=0.299 E(BOND)=30.172 E(ANGL)=26.040 |
| E(DIHE)=8.422 E(IMPR)=12.655 E(VDW )=39.094 E(ELEC)=110.977 |
| E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=5.999 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.00994 -0.00126 -0.00533
ang. mom. [amu A/ps] : 87728.73047 74695.70654 -62700.78719
kin. ener. [Kcal/mol] : 0.03340
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-8879.405 E(kin)=3202.983 temperature=247.648 |
| Etotal =-12082.388 grad(E)=25.655 E(BOND)=1339.601 E(ANGL)=885.509 |
| E(DIHE)=1504.999 E(IMPR)=254.097 E(VDW )=1126.695 E(ELEC)=-17241.144 |
| E(HARM)=0.000 E(CDIH)=5.001 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 |
-------------------------------------------------------------------------------
NBONDS: found 517078 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 516903 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 517066 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-9241.979 E(kin)=3245.016 temperature=250.897 |
| Etotal =-12486.995 grad(E)=24.437 E(BOND)=1271.408 E(ANGL)=806.950 |
| E(DIHE)=1503.793 E(IMPR)=185.408 E(VDW )=1158.816 E(ELEC)=-17466.881 |
| E(HARM)=0.000 E(CDIH)=0.125 E(NCS )=0.000 E(NOE )=53.386 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9100.051 E(kin)=3278.060 temperature=253.452 |
| Etotal =-12378.111 grad(E)=24.780 E(BOND)=1269.810 E(ANGL)=860.908 |
| E(DIHE)=1504.409 E(IMPR)=191.664 E(VDW )=1147.535 E(ELEC)=-17402.667 |
| E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=48.295 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=118.586 E(kin)=34.906 temperature=2.699 |
| Etotal =104.345 grad(E)=0.254 E(BOND)=24.578 E(ANGL)=33.421 |
| E(DIHE)=4.588 E(IMPR)=12.147 E(VDW )=11.730 E(ELEC)=69.119 |
| E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=3.881 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 517571 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 518031 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 518605 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-9323.764 E(kin)=3221.388 temperature=249.071 |
| Etotal =-12545.152 grad(E)=24.516 E(BOND)=1294.192 E(ANGL)=820.981 |
| E(DIHE)=1503.319 E(IMPR)=181.545 E(VDW )=1195.749 E(ELEC)=-17595.210 |
| E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=53.468 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9302.306 E(kin)=3242.970 temperature=250.739 |
| Etotal =-12545.276 grad(E)=24.456 E(BOND)=1255.420 E(ANGL)=825.937 |
| E(DIHE)=1503.242 E(IMPR)=173.753 E(VDW )=1207.687 E(ELEC)=-17566.331 |
| E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=53.197 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.160 E(kin)=24.407 temperature=1.887 |
| Etotal =36.013 grad(E)=0.163 E(BOND)=22.336 E(ANGL)=19.661 |
| E(DIHE)=5.908 E(IMPR)=8.309 E(VDW )=29.950 E(ELEC)=60.785 |
| E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=3.713 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-9201.178 E(kin)=3260.515 temperature=252.096 |
| Etotal =-12461.694 grad(E)=24.618 E(BOND)=1262.615 E(ANGL)=843.423 |
| E(DIHE)=1503.826 E(IMPR)=182.709 E(VDW )=1177.611 E(ELEC)=-17484.499 |
| E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=50.746 |
| 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 100 steps -----------------------
| E(kin)+E(total)=133.702 E(kin)=34.855 temperature=2.695 |
| Etotal =114.361 grad(E)=0.268 E(BOND)=24.561 E(ANGL)=32.519 |
| E(DIHE)=5.321 E(IMPR)=13.729 E(VDW )=37.708 E(ELEC)=104.559 |
| E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=4.520 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 518925 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 519615 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520097 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-9410.029 E(kin)=3261.861 temperature=252.200 |
| Etotal =-12671.891 grad(E)=24.217 E(BOND)=1247.233 E(ANGL)=826.582 |
| E(DIHE)=1496.951 E(IMPR)=187.134 E(VDW )=1243.674 E(ELEC)=-17724.350 |
| E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=49.042 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9367.326 E(kin)=3245.318 temperature=250.921 |
| Etotal =-12612.644 grad(E)=24.340 E(BOND)=1248.315 E(ANGL)=827.457 |
| E(DIHE)=1506.705 E(IMPR)=166.546 E(VDW )=1240.654 E(ELEC)=-17654.314 |
| E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=50.267 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.920 E(kin)=15.999 temperature=1.237 |
| Etotal =31.339 grad(E)=0.104 E(BOND)=17.990 E(ANGL)=18.925 |
| E(DIHE)=5.478 E(IMPR)=10.192 E(VDW )=13.585 E(ELEC)=38.794 |
| E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=3.444 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-9256.561 E(kin)=3255.449 temperature=251.704 |
| Etotal =-12512.010 grad(E)=24.525 E(BOND)=1257.848 E(ANGL)=838.101 |
| E(DIHE)=1504.786 E(IMPR)=177.321 E(VDW )=1198.625 E(ELEC)=-17541.104 |
| E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=50.586 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=135.321 E(kin)=30.766 temperature=2.379 |
| Etotal =118.785 grad(E)=0.262 E(BOND)=23.569 E(ANGL)=29.682 |
| E(DIHE)=5.543 E(IMPR)=14.776 E(VDW )=43.505 E(ELEC)=119.157 |
| E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=4.198 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 520989 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521636 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522444 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-9425.928 E(kin)=3226.518 temperature=249.467 |
| Etotal =-12652.446 grad(E)=24.177 E(BOND)=1222.433 E(ANGL)=823.987 |
| E(DIHE)=1518.240 E(IMPR)=165.989 E(VDW )=1322.446 E(ELEC)=-17764.307 |
| E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=58.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9426.891 E(kin)=3234.230 temperature=250.064 |
| Etotal =-12661.121 grad(E)=24.241 E(BOND)=1245.156 E(ANGL)=818.894 |
| E(DIHE)=1507.999 E(IMPR)=167.661 E(VDW )=1253.941 E(ELEC)=-17705.607 |
| E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=49.569 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.245 E(kin)=22.028 temperature=1.703 |
| Etotal =26.812 grad(E)=0.118 E(BOND)=24.141 E(ANGL)=17.286 |
| E(DIHE)=6.912 E(IMPR)=8.969 E(VDW )=29.794 E(ELEC)=36.125 |
| E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=4.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-9299.143 E(kin)=3250.145 temperature=251.294 |
| Etotal =-12549.288 grad(E)=24.454 E(BOND)=1254.675 E(ANGL)=833.299 |
| E(DIHE)=1505.589 E(IMPR)=174.906 E(VDW )=1212.454 E(ELEC)=-17582.230 |
| E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=50.332 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=138.803 E(kin)=30.260 temperature=2.340 |
| Etotal =122.193 grad(E)=0.265 E(BOND)=24.342 E(ANGL)=28.366 |
| E(DIHE)=6.076 E(IMPR)=14.190 E(VDW )=47.065 E(ELEC)=126.685 |
| E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=4.197 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.01686 0.05979 0.01697
ang. mom. [amu A/ps] :-121926.67355 147379.23483 -16006.82341
kin. ener. [Kcal/mol] : 1.07503
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-9665.989 E(kin)=2923.631 temperature=226.049 |
| Etotal =-12589.621 grad(E)=24.595 E(BOND)=1209.499 E(ANGL)=846.215 |
| E(DIHE)=1518.240 E(IMPR)=219.522 E(VDW )=1322.446 E(ELEC)=-17764.307 |
| E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=58.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 522423 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522353 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10060.190 E(kin)=2946.238 temperature=227.797 |
| Etotal =-13006.428 grad(E)=23.050 E(BOND)=1169.426 E(ANGL)=756.632 |
| E(DIHE)=1503.616 E(IMPR)=168.654 E(VDW )=1210.896 E(ELEC)=-17871.768 |
| E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=52.806 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9893.382 E(kin)=2958.185 temperature=228.720 |
| Etotal =-12851.566 grad(E)=23.708 E(BOND)=1204.078 E(ANGL)=776.089 |
| E(DIHE)=1510.615 E(IMPR)=177.301 E(VDW )=1259.262 E(ELEC)=-17831.369 |
| E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=50.321 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=122.316 E(kin)=26.083 temperature=2.017 |
| Etotal =111.930 grad(E)=0.430 E(BOND)=23.938 E(ANGL)=23.067 |
| E(DIHE)=4.638 E(IMPR)=11.499 E(VDW )=47.202 E(ELEC)=42.699 |
| E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=4.953 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 522335 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522240 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522228 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10102.001 E(kin)=2923.925 temperature=226.071 |
| Etotal =-13025.926 grad(E)=23.352 E(BOND)=1208.869 E(ANGL)=732.377 |
| E(DIHE)=1494.976 E(IMPR)=167.209 E(VDW )=1253.606 E(ELEC)=-17944.712 |
| E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=60.636 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10077.330 E(kin)=2914.882 temperature=225.372 |
| Etotal =-12992.212 grad(E)=23.379 E(BOND)=1187.330 E(ANGL)=760.803 |
| E(DIHE)=1507.124 E(IMPR)=162.256 E(VDW )=1262.016 E(ELEC)=-17928.116 |
| E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=54.593 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.846 E(kin)=19.857 temperature=1.535 |
| Etotal =23.712 grad(E)=0.259 E(BOND)=21.521 E(ANGL)=20.664 |
| E(DIHE)=6.032 E(IMPR)=9.145 E(VDW )=18.394 E(ELEC)=31.101 |
| E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=2.222 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-9985.356 E(kin)=2936.533 temperature=227.046 |
| Etotal =-12921.889 grad(E)=23.544 E(BOND)=1195.704 E(ANGL)=768.446 |
| E(DIHE)=1508.869 E(IMPR)=169.778 E(VDW )=1260.639 E(ELEC)=-17879.742 |
| E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=52.457 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=126.486 E(kin)=31.719 temperature=2.452 |
| Etotal =107.194 grad(E)=0.391 E(BOND)=24.253 E(ANGL)=23.194 |
| E(DIHE)=5.657 E(IMPR)=12.827 E(VDW )=35.848 E(ELEC)=61.116 |
| E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=4.393 |
| 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 522659 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522814 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 523361 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10145.825 E(kin)=2947.448 temperature=227.890 |
| Etotal =-13093.273 grad(E)=23.133 E(BOND)=1176.138 E(ANGL)=721.516 |
| E(DIHE)=1509.521 E(IMPR)=160.636 E(VDW )=1340.220 E(ELEC)=-18053.136 |
| E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=51.056 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10118.984 E(kin)=2916.049 temperature=225.463 |
| Etotal =-13035.034 grad(E)=23.314 E(BOND)=1183.551 E(ANGL)=751.872 |
| E(DIHE)=1500.578 E(IMPR)=166.425 E(VDW )=1285.568 E(ELEC)=-17975.986 |
| E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=51.619 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.690 E(kin)=17.999 temperature=1.392 |
| Etotal =22.664 grad(E)=0.236 E(BOND)=20.338 E(ANGL)=19.672 |
| E(DIHE)=4.806 E(IMPR)=7.379 E(VDW )=37.926 E(ELEC)=50.179 |
| E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=5.851 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-10029.899 E(kin)=2929.705 temperature=226.518 |
| Etotal =-12959.604 grad(E)=23.467 E(BOND)=1191.653 E(ANGL)=762.921 |
| E(DIHE)=1506.106 E(IMPR)=168.661 E(VDW )=1268.949 E(ELEC)=-17911.824 |
| E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=52.178 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=121.128 E(kin)=29.529 temperature=2.283 |
| Etotal =103.327 grad(E)=0.364 E(BOND)=23.724 E(ANGL)=23.424 |
| E(DIHE)=6.656 E(IMPR)=11.416 E(VDW )=38.396 E(ELEC)=73.402 |
| E(HARM)=0.000 E(CDIH)=1.055 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 |
-------------------------------------------------------------------------------
NBONDS: found 523583 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 523989 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 524637 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10237.102 E(kin)=2923.782 temperature=226.060 |
| Etotal =-13160.884 grad(E)=23.021 E(BOND)=1162.229 E(ANGL)=750.736 |
| E(DIHE)=1499.621 E(IMPR)=160.527 E(VDW )=1363.644 E(ELEC)=-18152.368 |
| E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=51.947 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10182.959 E(kin)=2921.022 temperature=225.847 |
| Etotal =-13103.980 grad(E)=23.156 E(BOND)=1179.678 E(ANGL)=757.763 |
| E(DIHE)=1504.524 E(IMPR)=164.755 E(VDW )=1383.405 E(ELEC)=-18146.474 |
| E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=50.735 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.832 E(kin)=17.660 temperature=1.365 |
| Etotal =35.362 grad(E)=0.220 E(BOND)=16.306 E(ANGL)=13.538 |
| E(DIHE)=4.617 E(IMPR)=9.809 E(VDW )=19.258 E(ELEC)=43.351 |
| E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.849 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-10068.164 E(kin)=2927.534 temperature=226.351 |
| Etotal =-12995.698 grad(E)=23.389 E(BOND)=1188.659 E(ANGL)=761.632 |
| E(DIHE)=1505.710 E(IMPR)=167.684 E(VDW )=1297.563 E(ELEC)=-17970.486 |
| E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=51.817 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=124.806 E(kin)=27.315 temperature=2.112 |
| Etotal =110.582 grad(E)=0.360 E(BOND)=22.704 E(ANGL)=21.501 |
| E(DIHE)=6.247 E(IMPR)=11.165 E(VDW )=60.454 E(ELEC)=121.798 |
| E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=4.423 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.00331 0.00631 0.00207
ang. mom. [amu A/ps] : -40487.50743 15129.54108-187046.26304
kin. ener. [Kcal/mol] : 0.01427
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-10540.845 E(kin)=2599.701 temperature=201.003 |
| Etotal =-13140.546 grad(E)=23.101 E(BOND)=1148.545 E(ANGL)=774.600 |
| E(DIHE)=1499.621 E(IMPR)=170.684 E(VDW )=1363.644 E(ELEC)=-18152.368 |
| E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=51.947 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 524585 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 524661 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10848.447 E(kin)=2598.163 temperature=200.884 |
| Etotal =-13446.611 grad(E)=22.307 E(BOND)=1138.243 E(ANGL)=708.258 |
| E(DIHE)=1508.133 E(IMPR)=146.168 E(VDW )=1278.388 E(ELEC)=-18278.306 |
| E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=51.724 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10720.220 E(kin)=2624.462 temperature=202.918 |
| Etotal =-13344.682 grad(E)=22.416 E(BOND)=1139.876 E(ANGL)=712.545 |
| E(DIHE)=1503.027 E(IMPR)=156.339 E(VDW )=1324.659 E(ELEC)=-18231.620 |
| E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=48.758 |
| 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)=88.504 E(kin)=20.881 temperature=1.614 |
| Etotal =78.413 grad(E)=0.239 E(BOND)=24.440 E(ANGL)=20.607 |
| E(DIHE)=4.101 E(IMPR)=8.740 E(VDW )=34.648 E(ELEC)=25.777 |
| E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=2.713 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 524523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 524940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 525384 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10935.347 E(kin)=2591.684 temperature=200.383 |
| Etotal =-13527.031 grad(E)=22.048 E(BOND)=1146.294 E(ANGL)=720.488 |
| E(DIHE)=1495.770 E(IMPR)=139.786 E(VDW )=1354.093 E(ELEC)=-18444.673 |
| E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=59.472 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10893.280 E(kin)=2597.248 temperature=200.814 |
| Etotal =-13490.528 grad(E)=22.050 E(BOND)=1121.106 E(ANGL)=702.024 |
| E(DIHE)=1496.607 E(IMPR)=148.659 E(VDW )=1334.112 E(ELEC)=-18349.268 |
| E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=54.571 |
| 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 50 steps -----------------------
| E(kin)+E(total)=24.767 E(kin)=14.837 temperature=1.147 |
| Etotal =28.970 grad(E)=0.194 E(BOND)=24.809 E(ANGL)=16.371 |
| E(DIHE)=4.031 E(IMPR)=7.431 E(VDW )=20.379 E(ELEC)=45.100 |
| E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=2.640 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10806.750 E(kin)=2610.855 temperature=201.866 |
| Etotal =-13417.605 grad(E)=22.233 E(BOND)=1130.491 E(ANGL)=707.284 |
| E(DIHE)=1499.817 E(IMPR)=152.499 E(VDW )=1329.385 E(ELEC)=-18290.444 |
| E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=51.664 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=108.216 E(kin)=22.654 temperature=1.752 |
| Etotal =93.871 grad(E)=0.285 E(BOND)=26.353 E(ANGL)=19.339 |
| E(DIHE)=5.180 E(IMPR)=8.975 E(VDW )=28.814 E(ELEC)=69.351 |
| E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=3.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 525865 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 526544 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527260 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10993.797 E(kin)=2605.585 temperature=201.458 |
| Etotal =-13599.382 grad(E)=21.580 E(BOND)=1106.822 E(ANGL)=670.593 |
| E(DIHE)=1511.540 E(IMPR)=153.355 E(VDW )=1460.474 E(ELEC)=-18558.816 |
| E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=53.763 |
| 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)=-10966.320 E(kin)=2593.322 temperature=200.510 |
| Etotal =-13559.642 grad(E)=21.933 E(BOND)=1127.773 E(ANGL)=688.534 |
| E(DIHE)=1508.396 E(IMPR)=144.899 E(VDW )=1406.297 E(ELEC)=-18494.048 |
| E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=57.127 |
| 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)=18.750 E(kin)=13.726 temperature=1.061 |
| Etotal =22.416 grad(E)=0.162 E(BOND)=24.590 E(ANGL)=16.306 |
| E(DIHE)=6.053 E(IMPR)=6.078 E(VDW )=21.786 E(ELEC)=33.499 |
| E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=4.769 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10859.940 E(kin)=2605.011 temperature=201.414 |
| Etotal =-13464.951 grad(E)=22.133 E(BOND)=1129.585 E(ANGL)=701.034 |
| E(DIHE)=1502.677 E(IMPR)=149.965 E(VDW )=1355.022 E(ELEC)=-18358.312 |
| E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=53.485 |
| 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)=116.544 E(kin)=21.755 temperature=1.682 |
| Etotal =102.592 grad(E)=0.288 E(BOND)=25.811 E(ANGL)=20.398 |
| E(DIHE)=6.816 E(IMPR)=8.880 E(VDW )=45.014 E(ELEC)=113.104 |
| E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=4.962 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 527917 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 529029 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-11013.785 E(kin)=2561.459 temperature=198.046 |
| Etotal =-13575.244 grad(E)=21.987 E(BOND)=1140.184 E(ANGL)=694.056 |
| E(DIHE)=1506.827 E(IMPR)=163.673 E(VDW )=1429.591 E(ELEC)=-18568.557 |
| E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=57.512 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11002.484 E(kin)=2588.872 temperature=200.166 |
| Etotal =-13591.356 grad(E)=21.860 E(BOND)=1121.014 E(ANGL)=681.934 |
| E(DIHE)=1515.313 E(IMPR)=150.827 E(VDW )=1442.611 E(ELEC)=-18557.989 |
| E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=53.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.993 E(kin)=17.717 temperature=1.370 |
| Etotal =18.535 grad(E)=0.163 E(BOND)=25.476 E(ANGL)=15.079 |
| E(DIHE)=5.206 E(IMPR)=7.890 E(VDW )=11.871 E(ELEC)=26.395 |
| E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=3.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10895.576 E(kin)=2600.976 temperature=201.102 |
| Etotal =-13496.552 grad(E)=22.065 E(BOND)=1127.442 E(ANGL)=696.259 |
| E(DIHE)=1505.836 E(IMPR)=150.181 E(VDW )=1376.920 E(ELEC)=-18408.231 |
| E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=53.402 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=118.393 E(kin)=21.960 temperature=1.698 |
| Etotal =104.765 grad(E)=0.288 E(BOND)=25.994 E(ANGL)=20.912 |
| E(DIHE)=8.459 E(IMPR)=8.651 E(VDW )=54.711 E(ELEC)=131.318 |
| E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=4.643 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.00336 0.00601 -0.01186
ang. mom. [amu A/ps] : 15695.72748 130870.66538 -7978.04823
kin. ener. [Kcal/mol] : 0.04877
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-11310.718 E(kin)=2249.104 temperature=173.896 |
| Etotal =-13559.822 grad(E)=22.043 E(BOND)=1128.237 E(ANGL)=715.701 |
| E(DIHE)=1506.827 E(IMPR)=169.398 E(VDW )=1429.591 E(ELEC)=-18568.557 |
| E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=57.512 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 529430 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 529481 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-11629.218 E(kin)=2260.880 temperature=174.806 |
| Etotal =-13890.098 grad(E)=20.720 E(BOND)=1110.497 E(ANGL)=644.983 |
| E(DIHE)=1507.941 E(IMPR)=143.120 E(VDW )=1368.929 E(ELEC)=-18718.621 |
| E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=51.533 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11524.035 E(kin)=2302.156 temperature=177.998 |
| Etotal =-13826.191 grad(E)=20.814 E(BOND)=1076.331 E(ANGL)=633.459 |
| E(DIHE)=1508.474 E(IMPR)=144.711 E(VDW )=1366.934 E(ELEC)=-18612.778 |
| E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=54.966 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=102.065 E(kin)=30.633 temperature=2.369 |
| Etotal =82.392 grad(E)=0.376 E(BOND)=27.655 E(ANGL)=18.427 |
| E(DIHE)=2.408 E(IMPR)=7.854 E(VDW )=24.702 E(ELEC)=52.126 |
| E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=2.364 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 529562 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 529662 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 529935 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-11727.422 E(kin)=2271.729 temperature=175.645 |
| Etotal =-13999.152 grad(E)=20.384 E(BOND)=1109.470 E(ANGL)=601.035 |
| E(DIHE)=1503.000 E(IMPR)=132.866 E(VDW )=1474.013 E(ELEC)=-18875.507 |
| E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=54.536 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11691.292 E(kin)=2275.609 temperature=175.945 |
| Etotal =-13966.901 grad(E)=20.465 E(BOND)=1068.608 E(ANGL)=613.407 |
| E(DIHE)=1502.000 E(IMPR)=132.818 E(VDW )=1420.698 E(ELEC)=-18761.593 |
| E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=55.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.098 E(kin)=16.325 temperature=1.262 |
| Etotal =27.052 grad(E)=0.217 E(BOND)=26.386 E(ANGL)=16.050 |
| E(DIHE)=4.296 E(IMPR)=8.543 E(VDW )=46.801 E(ELEC)=72.867 |
| E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=3.336 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-11607.663 E(kin)=2288.883 temperature=176.971 |
| Etotal =-13896.546 grad(E)=20.640 E(BOND)=1072.470 E(ANGL)=623.433 |
| E(DIHE)=1505.237 E(IMPR)=138.764 E(VDW )=1393.816 E(ELEC)=-18687.185 |
| E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=55.241 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=112.237 E(kin)=27.904 temperature=2.157 |
| Etotal =93.327 grad(E)=0.353 E(BOND)=27.302 E(ANGL)=19.977 |
| E(DIHE)=4.754 E(IMPR)=10.134 E(VDW )=46.075 E(ELEC)=97.723 |
| E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=2.904 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 530700 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 530851 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531372 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-11755.160 E(kin)=2268.850 temperature=175.422 |
| Etotal =-14024.010 grad(E)=20.125 E(BOND)=1060.449 E(ANGL)=599.379 |
| E(DIHE)=1499.663 E(IMPR)=130.569 E(VDW )=1504.625 E(ELEC)=-18876.786 |
| E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=57.461 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11741.592 E(kin)=2266.275 temperature=175.223 |
| Etotal =-14007.867 grad(E)=20.342 E(BOND)=1060.235 E(ANGL)=620.019 |
| E(DIHE)=1503.390 E(IMPR)=133.161 E(VDW )=1491.843 E(ELEC)=-18870.224 |
| E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=52.043 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.321 E(kin)=14.590 temperature=1.128 |
| Etotal =16.881 grad(E)=0.166 E(BOND)=30.356 E(ANGL)=15.045 |
| E(DIHE)=4.141 E(IMPR)=6.687 E(VDW )=22.196 E(ELEC)=36.686 |
| E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=3.200 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-11652.306 E(kin)=2281.347 temperature=176.389 |
| Etotal =-13933.653 grad(E)=20.540 E(BOND)=1068.391 E(ANGL)=622.295 |
| E(DIHE)=1504.622 E(IMPR)=136.897 E(VDW )=1426.492 E(ELEC)=-18748.198 |
| E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=54.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=111.443 E(kin)=26.526 temperature=2.051 |
| Etotal =93.035 grad(E)=0.335 E(BOND)=28.937 E(ANGL)=18.550 |
| E(DIHE)=4.642 E(IMPR)=9.505 E(VDW )=60.950 E(ELEC)=119.417 |
| E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=3.363 |
| 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 531945 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 532644 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-11750.660 E(kin)=2251.351 temperature=174.070 |
| Etotal =-14002.012 grad(E)=20.489 E(BOND)=1063.711 E(ANGL)=616.724 |
| E(DIHE)=1512.869 E(IMPR)=139.196 E(VDW )=1557.102 E(ELEC)=-18937.747 |
| E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=43.383 |
| 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)=-11769.705 E(kin)=2262.817 temperature=174.956 |
| Etotal =-14032.522 grad(E)=20.262 E(BOND)=1062.567 E(ANGL)=618.496 |
| E(DIHE)=1505.078 E(IMPR)=136.984 E(VDW )=1518.876 E(ELEC)=-18921.789 |
| E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=46.188 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.325 E(kin)=16.139 temperature=1.248 |
| Etotal =20.587 grad(E)=0.115 E(BOND)=29.831 E(ANGL)=13.165 |
| E(DIHE)=4.501 E(IMPR)=5.266 E(VDW )=21.415 E(ELEC)=33.770 |
| E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=3.391 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-11681.656 E(kin)=2276.714 temperature=176.031 |
| Etotal =-13958.370 grad(E)=20.471 E(BOND)=1066.935 E(ANGL)=621.345 |
| E(DIHE)=1504.736 E(IMPR)=136.919 E(VDW )=1449.588 E(ELEC)=-18791.596 |
| E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=52.178 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=109.317 E(kin)=25.636 temperature=1.982 |
| Etotal =91.817 grad(E)=0.319 E(BOND)=29.272 E(ANGL)=17.439 |
| E(DIHE)=4.611 E(IMPR)=8.643 E(VDW )=67.091 E(ELEC)=128.959 |
| E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=4.829 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.01028 0.00525 0.00520
ang. mom. [amu A/ps] : 100613.63492-185188.31784 -20258.57782
kin. ener. [Kcal/mol] : 0.04156
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-12046.649 E(kin)=1936.874 temperature=149.755 |
| Etotal =-13983.523 grad(E)=20.601 E(BOND)=1057.951 E(ANGL)=637.229 |
| E(DIHE)=1512.869 E(IMPR)=142.940 E(VDW )=1557.102 E(ELEC)=-18937.747 |
| E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=43.383 |
| 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 533268 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 533497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-12381.877 E(kin)=1956.935 temperature=151.306 |
| Etotal =-14338.812 grad(E)=19.106 E(BOND)=999.367 E(ANGL)=539.718 |
| E(DIHE)=1501.645 E(IMPR)=134.390 E(VDW )=1498.638 E(ELEC)=-19070.406 |
| E(HARM)=0.000 E(CDIH)=0.313 E(NCS )=0.000 E(NOE )=57.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12253.325 E(kin)=1981.095 temperature=153.174 |
| Etotal =-14234.420 grad(E)=19.545 E(BOND)=1014.037 E(ANGL)=567.598 |
| E(DIHE)=1508.065 E(IMPR)=131.081 E(VDW )=1520.965 E(ELEC)=-19028.173 |
| E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=50.761 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=102.727 E(kin)=24.623 temperature=1.904 |
| Etotal =87.259 grad(E)=0.319 E(BOND)=26.054 E(ANGL)=18.827 |
| E(DIHE)=2.865 E(IMPR)=6.656 E(VDW )=18.312 E(ELEC)=50.893 |
| E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=3.707 |
| 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 533703 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 533982 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-12451.543 E(kin)=1978.922 temperature=153.006 |
| Etotal =-14430.465 grad(E)=18.810 E(BOND)=1014.089 E(ANGL)=546.053 |
| E(DIHE)=1492.387 E(IMPR)=127.261 E(VDW )=1550.145 E(ELEC)=-19219.354 |
| E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=58.019 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-12418.930 E(kin)=1948.735 temperature=150.672 |
| Etotal =-14367.666 grad(E)=19.151 E(BOND)=997.481 E(ANGL)=558.183 |
| E(DIHE)=1497.865 E(IMPR)=133.250 E(VDW )=1532.888 E(ELEC)=-19139.237 |
| E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=50.526 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.625 E(kin)=14.956 temperature=1.156 |
| Etotal =22.198 grad(E)=0.194 E(BOND)=13.642 E(ANGL)=11.782 |
| E(DIHE)=4.621 E(IMPR)=4.145 E(VDW )=20.542 E(ELEC)=38.473 |
| E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=3.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-12336.128 E(kin)=1964.915 temperature=151.923 |
| Etotal =-14301.043 grad(E)=19.348 E(BOND)=1005.759 E(ANGL)=562.891 |
| E(DIHE)=1502.965 E(IMPR)=132.165 E(VDW )=1526.927 E(ELEC)=-19083.705 |
| E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=50.644 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=110.774 E(kin)=26.015 temperature=2.011 |
| Etotal =92.152 grad(E)=0.330 E(BOND)=22.383 E(ANGL)=16.395 |
| E(DIHE)=6.387 E(IMPR)=5.650 E(VDW )=20.352 E(ELEC)=71.547 |
| E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=3.443 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 534249 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 534677 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 534942 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12496.145 E(kin)=1931.773 temperature=149.360 |
| Etotal =-14427.918 grad(E)=19.087 E(BOND)=1013.882 E(ANGL)=545.458 |
| E(DIHE)=1496.289 E(IMPR)=135.445 E(VDW )=1581.114 E(ELEC)=-19251.727 |
| E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=49.283 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12489.047 E(kin)=1944.962 temperature=150.380 |
| Etotal =-14434.009 grad(E)=18.987 E(BOND)=998.666 E(ANGL)=546.428 |
| E(DIHE)=1488.154 E(IMPR)=130.680 E(VDW )=1586.545 E(ELEC)=-19241.112 |
| E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=55.136 |
| 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)=10.916 E(kin)=14.158 temperature=1.095 |
| Etotal =12.052 grad(E)=0.139 E(BOND)=13.979 E(ANGL)=11.636 |
| E(DIHE)=2.992 E(IMPR)=8.755 E(VDW )=28.017 E(ELEC)=28.063 |
| E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=3.464 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12387.101 E(kin)=1958.264 temperature=151.409 |
| Etotal =-14345.365 grad(E)=19.227 E(BOND)=1003.394 E(ANGL)=557.403 |
| E(DIHE)=1498.028 E(IMPR)=131.670 E(VDW )=1546.800 E(ELEC)=-19136.174 |
| E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=52.141 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=115.831 E(kin)=24.626 temperature=1.904 |
| Etotal =98.177 grad(E)=0.328 E(BOND)=20.256 E(ANGL)=16.869 |
| E(DIHE)=8.884 E(IMPR)=6.879 E(VDW )=36.437 E(ELEC)=95.818 |
| E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=4.048 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 535491 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536022 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-12491.297 E(kin)=1976.356 temperature=152.808 |
| Etotal =-14467.653 grad(E)=18.935 E(BOND)=983.939 E(ANGL)=548.261 |
| E(DIHE)=1505.726 E(IMPR)=130.097 E(VDW )=1544.173 E(ELEC)=-19235.403 |
| E(HARM)=0.000 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=55.156 |
| 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)=-12477.298 E(kin)=1940.499 temperature=150.035 |
| Etotal =-14417.797 grad(E)=18.977 E(BOND)=994.358 E(ANGL)=548.513 |
| E(DIHE)=1502.819 E(IMPR)=128.188 E(VDW )=1567.369 E(ELEC)=-19213.351 |
| E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=53.027 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.317 E(kin)=14.277 temperature=1.104 |
| Etotal =15.798 grad(E)=0.117 E(BOND)=14.712 E(ANGL)=7.643 |
| E(DIHE)=2.629 E(IMPR)=6.067 E(VDW )=11.345 E(ELEC)=13.606 |
| E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=2.480 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12409.650 E(kin)=1953.823 temperature=151.065 |
| Etotal =-14363.473 grad(E)=19.165 E(BOND)=1001.135 E(ANGL)=555.181 |
| E(DIHE)=1499.226 E(IMPR)=130.800 E(VDW )=1551.942 E(ELEC)=-19155.468 |
| E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=52.363 |
| 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 200 steps -----------------------
| E(kin)+E(total)=107.728 E(kin)=23.769 temperature=1.838 |
| Etotal =90.967 grad(E)=0.310 E(BOND)=19.420 E(ANGL)=15.583 |
| E(DIHE)=8.076 E(IMPR)=6.853 E(VDW )=33.275 E(ELEC)=89.716 |
| E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=3.738 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.00395 0.02027 0.00990
ang. mom. [amu A/ps] : 83788.04815 -47540.15657 9042.55666
kin. ener. [Kcal/mol] : 0.13596
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-12846.396 E(kin)=1599.629 temperature=123.680 |
| Etotal =-14446.026 grad(E)=19.081 E(BOND)=983.939 E(ANGL)=566.446 |
| E(DIHE)=1505.726 E(IMPR)=133.540 E(VDW )=1544.173 E(ELEC)=-19235.403 |
| E(HARM)=0.000 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=55.156 |
| 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 536222 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536160 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13153.197 E(kin)=1644.808 temperature=127.173 |
| Etotal =-14798.005 grad(E)=17.397 E(BOND)=932.650 E(ANGL)=509.241 |
| E(DIHE)=1496.258 E(IMPR)=120.535 E(VDW )=1588.015 E(ELEC)=-19493.968 |
| E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=47.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13029.761 E(kin)=1654.656 temperature=127.934 |
| Etotal =-14684.417 grad(E)=17.912 E(BOND)=929.025 E(ANGL)=508.785 |
| E(DIHE)=1504.289 E(IMPR)=124.781 E(VDW )=1523.016 E(ELEC)=-19326.135 |
| E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=50.728 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=96.431 E(kin)=22.295 temperature=1.724 |
| Etotal =85.409 grad(E)=0.358 E(BOND)=28.506 E(ANGL)=19.523 |
| E(DIHE)=3.288 E(IMPR)=3.287 E(VDW )=27.978 E(ELEC)=76.047 |
| E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=2.858 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 536340 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536744 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13189.962 E(kin)=1625.159 temperature=125.654 |
| Etotal =-14815.121 grad(E)=17.348 E(BOND)=957.265 E(ANGL)=474.500 |
| E(DIHE)=1503.926 E(IMPR)=124.164 E(VDW )=1645.415 E(ELEC)=-19569.060 |
| E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=47.431 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13187.700 E(kin)=1620.630 temperature=125.304 |
| Etotal =-14808.331 grad(E)=17.503 E(BOND)=921.402 E(ANGL)=486.620 |
| E(DIHE)=1502.854 E(IMPR)=120.764 E(VDW )=1638.511 E(ELEC)=-19536.164 |
| E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=56.210 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.525 E(kin)=16.532 temperature=1.278 |
| Etotal =20.054 grad(E)=0.218 E(BOND)=24.809 E(ANGL)=12.128 |
| E(DIHE)=3.623 E(IMPR)=5.385 E(VDW )=22.423 E(ELEC)=41.799 |
| E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=4.758 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13108.731 E(kin)=1637.643 temperature=126.619 |
| Etotal =-14746.374 grad(E)=17.708 E(BOND)=925.213 E(ANGL)=497.703 |
| E(DIHE)=1503.571 E(IMPR)=122.772 E(VDW )=1580.764 E(ELEC)=-19431.149 |
| E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=53.469 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=104.987 E(kin)=25.974 temperature=2.008 |
| Etotal =87.676 grad(E)=0.360 E(BOND)=26.992 E(ANGL)=19.671 |
| E(DIHE)=3.533 E(IMPR)=4.892 E(VDW )=63.068 E(ELEC)=121.627 |
| E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=4.787 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 536998 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 537350 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13237.831 E(kin)=1629.904 temperature=126.021 |
| Etotal =-14867.735 grad(E)=17.128 E(BOND)=918.348 E(ANGL)=488.171 |
| E(DIHE)=1498.648 E(IMPR)=124.101 E(VDW )=1634.093 E(ELEC)=-19589.061 |
| E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=56.112 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13224.381 E(kin)=1622.689 temperature=125.463 |
| Etotal =-14847.070 grad(E)=17.372 E(BOND)=917.149 E(ANGL)=493.658 |
| E(DIHE)=1500.980 E(IMPR)=125.079 E(VDW )=1643.912 E(ELEC)=-19581.525 |
| E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=52.298 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.430 E(kin)=12.048 temperature=0.932 |
| Etotal =13.294 grad(E)=0.189 E(BOND)=20.051 E(ANGL)=10.146 |
| E(DIHE)=2.832 E(IMPR)=5.076 E(VDW )=7.750 E(ELEC)=22.045 |
| E(HARM)=0.000 E(CDIH)=0.315 E(NCS )=0.000 E(NOE )=2.947 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13147.281 E(kin)=1632.659 temperature=126.234 |
| Etotal =-14779.939 grad(E)=17.596 E(BOND)=922.525 E(ANGL)=496.354 |
| E(DIHE)=1502.707 E(IMPR)=123.541 E(VDW )=1601.813 E(ELEC)=-19481.275 |
| E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=53.079 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=101.885 E(kin)=23.406 temperature=1.810 |
| Etotal =86.237 grad(E)=0.351 E(BOND)=25.183 E(ANGL)=17.202 |
| E(DIHE)=3.534 E(IMPR)=5.072 E(VDW )=59.648 E(ELEC)=122.675 |
| E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=4.298 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 538030 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 538796 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13242.469 E(kin)=1596.332 temperature=123.425 |
| Etotal =-14838.801 grad(E)=17.505 E(BOND)=922.244 E(ANGL)=495.932 |
| E(DIHE)=1505.711 E(IMPR)=128.390 E(VDW )=1621.999 E(ELEC)=-19558.162 |
| E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=42.778 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13230.921 E(kin)=1617.036 temperature=125.026 |
| Etotal =-14847.956 grad(E)=17.351 E(BOND)=912.171 E(ANGL)=497.655 |
| E(DIHE)=1505.593 E(IMPR)=124.971 E(VDW )=1636.807 E(ELEC)=-19576.025 |
| E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=49.246 |
| 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)=7.635 E(kin)=12.616 temperature=0.975 |
| Etotal =14.004 grad(E)=0.153 E(BOND)=22.446 E(ANGL)=11.812 |
| E(DIHE)=3.361 E(IMPR)=3.798 E(VDW )=7.438 E(ELEC)=24.793 |
| E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=3.869 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-13168.191 E(kin)=1628.753 temperature=125.932 |
| Etotal =-14796.944 grad(E)=17.535 E(BOND)=919.937 E(ANGL)=496.680 |
| E(DIHE)=1503.429 E(IMPR)=123.899 E(VDW )=1610.562 E(ELEC)=-19504.962 |
| E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=52.121 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=95.455 E(kin)=22.281 temperature=1.723 |
| Etotal =80.586 grad(E)=0.331 E(BOND)=24.934 E(ANGL)=16.035 |
| E(DIHE)=3.708 E(IMPR)=4.826 E(VDW )=53.962 E(ELEC)=114.560 |
| E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=4.511 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.01781 0.01357 0.00707
ang. mom. [amu A/ps] : 29110.31869 117758.27001 28517.70456
kin. ener. [Kcal/mol] : 0.14293
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-13546.692 E(kin)=1276.785 temperature=98.718 |
| Etotal =-14823.478 grad(E)=17.590 E(BOND)=922.244 E(ANGL)=511.256 |
| E(DIHE)=1505.711 E(IMPR)=128.390 E(VDW )=1621.999 E(ELEC)=-19558.162 |
| E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=42.778 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 539143 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 539134 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13878.266 E(kin)=1316.222 temperature=101.767 |
| Etotal =-15194.488 grad(E)=15.733 E(BOND)=859.177 E(ANGL)=444.111 |
| E(DIHE)=1495.507 E(IMPR)=111.923 E(VDW )=1639.617 E(ELEC)=-19803.388 |
| E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=57.466 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13744.148 E(kin)=1334.346 temperature=103.169 |
| Etotal =-15078.494 grad(E)=16.227 E(BOND)=861.137 E(ANGL)=459.554 |
| E(DIHE)=1500.887 E(IMPR)=116.459 E(VDW )=1610.197 E(ELEC)=-19679.886 |
| E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=51.520 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=105.164 E(kin)=20.591 temperature=1.592 |
| Etotal =92.898 grad(E)=0.402 E(BOND)=23.457 E(ANGL)=18.077 |
| E(DIHE)=2.694 E(IMPR)=4.310 E(VDW )=19.627 E(ELEC)=86.894 |
| E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=3.245 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 539643 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 540129 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13937.175 E(kin)=1317.235 temperature=101.846 |
| Etotal =-15254.411 grad(E)=15.401 E(BOND)=879.161 E(ANGL)=424.145 |
| E(DIHE)=1507.780 E(IMPR)=108.334 E(VDW )=1762.156 E(ELEC)=-19987.684 |
| E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=51.472 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13913.197 E(kin)=1300.237 temperature=100.531 |
| Etotal =-15213.434 grad(E)=15.732 E(BOND)=847.453 E(ANGL)=437.964 |
| E(DIHE)=1501.089 E(IMPR)=113.200 E(VDW )=1698.598 E(ELEC)=-19865.657 |
| E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=52.744 |
| 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 50 steps -----------------------
| E(kin)+E(total)=15.273 E(kin)=10.305 temperature=0.797 |
| Etotal =17.319 grad(E)=0.192 E(BOND)=22.017 E(ANGL)=9.421 |
| E(DIHE)=5.836 E(IMPR)=3.450 E(VDW )=27.196 E(ELEC)=49.693 |
| E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=3.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13828.672 E(kin)=1317.291 temperature=101.850 |
| Etotal =-15145.964 grad(E)=15.979 E(BOND)=854.295 E(ANGL)=448.759 |
| E(DIHE)=1500.988 E(IMPR)=114.830 E(VDW )=1654.397 E(ELEC)=-19772.771 |
| E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=52.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=113.097 E(kin)=23.579 temperature=1.823 |
| Etotal =94.959 grad(E)=0.401 E(BOND)=23.755 E(ANGL)=18.008 |
| E(DIHE)=4.547 E(IMPR)=4.230 E(VDW )=50.161 E(ELEC)=116.780 |
| E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=3.678 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 540270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13945.960 E(kin)=1296.557 temperature=100.247 |
| Etotal =-15242.517 grad(E)=15.513 E(BOND)=859.156 E(ANGL)=439.693 |
| E(DIHE)=1494.934 E(IMPR)=114.515 E(VDW )=1700.866 E(ELEC)=-19898.193 |
| E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=45.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13956.848 E(kin)=1294.225 temperature=100.067 |
| Etotal =-15251.073 grad(E)=15.609 E(BOND)=847.599 E(ANGL)=427.933 |
| E(DIHE)=1502.649 E(IMPR)=106.603 E(VDW )=1740.472 E(ELEC)=-19931.102 |
| E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=53.846 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.107 E(kin)=12.778 temperature=0.988 |
| Etotal =12.894 grad(E)=0.171 E(BOND)=21.196 E(ANGL)=8.257 |
| E(DIHE)=5.267 E(IMPR)=5.026 E(VDW )=33.799 E(ELEC)=50.058 |
| E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=2.979 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13871.398 E(kin)=1309.603 temperature=101.256 |
| Etotal =-15181.000 grad(E)=15.856 E(BOND)=852.063 E(ANGL)=441.817 |
| E(DIHE)=1501.542 E(IMPR)=112.088 E(VDW )=1683.089 E(ELEC)=-19825.548 |
| E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=52.703 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=110.431 E(kin)=23.309 temperature=1.802 |
| Etotal =92.315 grad(E)=0.383 E(BOND)=23.150 E(ANGL)=18.312 |
| E(DIHE)=4.862 E(IMPR)=5.949 E(VDW )=60.865 E(ELEC)=124.490 |
| E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=3.554 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 540949 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 541512 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13934.670 E(kin)=1288.943 temperature=99.658 |
| Etotal =-15223.613 grad(E)=15.763 E(BOND)=851.273 E(ANGL)=441.292 |
| E(DIHE)=1502.981 E(IMPR)=106.844 E(VDW )=1636.993 E(ELEC)=-19820.208 |
| E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=54.886 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13939.365 E(kin)=1291.898 temperature=99.887 |
| Etotal =-15231.263 grad(E)=15.680 E(BOND)=842.291 E(ANGL)=434.401 |
| E(DIHE)=1502.277 E(IMPR)=110.413 E(VDW )=1627.256 E(ELEC)=-19798.281 |
| E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=49.137 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=3.055 E(kin)=9.443 temperature=0.730 |
| Etotal =9.027 grad(E)=0.101 E(BOND)=22.089 E(ANGL)=8.438 |
| E(DIHE)=1.814 E(IMPR)=4.307 E(VDW )=28.576 E(ELEC)=31.606 |
| E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=2.356 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13888.389 E(kin)=1305.176 temperature=100.913 |
| Etotal =-15193.566 grad(E)=15.812 E(BOND)=849.620 E(ANGL)=439.963 |
| E(DIHE)=1501.726 E(IMPR)=111.669 E(VDW )=1669.131 E(ELEC)=-19818.731 |
| E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=51.812 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=100.073 E(kin)=22.103 temperature=1.709 |
| Etotal =82.979 grad(E)=0.344 E(BOND)=23.277 E(ANGL)=16.721 |
| E(DIHE)=4.319 E(IMPR)=5.631 E(VDW )=59.725 E(ELEC)=109.602 |
| E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=3.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.00854 0.00968 0.00214
ang. mom. [amu A/ps] : 62920.46523 1480.94650 -7782.73387
kin. ener. [Kcal/mol] : 0.04438
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-14230.727 E(kin)=992.886 temperature=76.768 |
| Etotal =-15223.613 grad(E)=15.763 E(BOND)=851.273 E(ANGL)=441.292 |
| E(DIHE)=1502.981 E(IMPR)=106.844 E(VDW )=1636.993 E(ELEC)=-19820.208 |
| E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=54.886 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 542010 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-14597.611 E(kin)=985.305 temperature=76.182 |
| Etotal =-15582.916 grad(E)=13.837 E(BOND)=787.483 E(ANGL)=368.770 |
| E(DIHE)=1496.314 E(IMPR)=101.593 E(VDW )=1697.633 E(ELEC)=-20081.040 |
| E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=45.068 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14458.121 E(kin)=1014.501 temperature=78.439 |
| Etotal =-15472.622 grad(E)=14.203 E(BOND)=790.021 E(ANGL)=385.759 |
| E(DIHE)=1501.602 E(IMPR)=100.248 E(VDW )=1619.977 E(ELEC)=-19922.147 |
| E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=50.803 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=110.361 E(kin)=22.182 temperature=1.715 |
| Etotal =93.074 grad(E)=0.463 E(BOND)=23.911 E(ANGL)=19.232 |
| E(DIHE)=2.497 E(IMPR)=3.350 E(VDW )=32.363 E(ELEC)=95.149 |
| E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=2.875 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 542008 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 542577 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-14654.960 E(kin)=980.614 temperature=75.819 |
| Etotal =-15635.575 grad(E)=13.381 E(BOND)=787.982 E(ANGL)=353.420 |
| E(DIHE)=1501.586 E(IMPR)=100.569 E(VDW )=1813.558 E(ELEC)=-20241.989 |
| E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=48.773 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14632.682 E(kin)=976.641 temperature=75.512 |
| Etotal =-15609.322 grad(E)=13.633 E(BOND)=781.173 E(ANGL)=371.154 |
| E(DIHE)=1495.667 E(IMPR)=94.960 E(VDW )=1783.217 E(ELEC)=-20189.280 |
| E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=52.809 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.928 E(kin)=9.354 temperature=0.723 |
| Etotal =13.990 grad(E)=0.226 E(BOND)=21.039 E(ANGL)=9.016 |
| E(DIHE)=2.223 E(IMPR)=3.296 E(VDW )=41.758 E(ELEC)=59.593 |
| E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=3.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-14545.401 E(kin)=995.571 temperature=76.975 |
| Etotal =-15540.972 grad(E)=13.918 E(BOND)=785.597 E(ANGL)=378.457 |
| E(DIHE)=1498.634 E(IMPR)=97.604 E(VDW )=1701.597 E(ELEC)=-20055.713 |
| E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=51.806 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=117.436 E(kin)=25.458 temperature=1.968 |
| Etotal =95.399 grad(E)=0.463 E(BOND)=22.951 E(ANGL)=16.700 |
| E(DIHE)=3.794 E(IMPR)=4.247 E(VDW )=89.763 E(ELEC)=155.378 |
| E(HARM)=0.000 E(CDIH)=0.539 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 543183 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-14659.188 E(kin)=976.970 temperature=75.537 |
| Etotal =-15636.158 grad(E)=13.363 E(BOND)=776.618 E(ANGL)=361.829 |
| E(DIHE)=1497.218 E(IMPR)=96.113 E(VDW )=1735.525 E(ELEC)=-20158.846 |
| E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=54.654 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14669.288 E(kin)=970.406 temperature=75.030 |
| Etotal =-15639.694 grad(E)=13.509 E(BOND)=771.374 E(ANGL)=368.495 |
| E(DIHE)=1501.835 E(IMPR)=95.982 E(VDW )=1766.674 E(ELEC)=-20196.599 |
| E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=51.399 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.312 E(kin)=9.104 temperature=0.704 |
| Etotal =9.790 grad(E)=0.118 E(BOND)=20.766 E(ANGL)=7.751 |
| E(DIHE)=3.267 E(IMPR)=3.401 E(VDW )=20.117 E(ELEC)=30.068 |
| E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=2.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-14586.697 E(kin)=987.183 temperature=76.327 |
| Etotal =-15573.879 grad(E)=13.782 E(BOND)=780.856 E(ANGL)=375.136 |
| E(DIHE)=1499.701 E(IMPR)=97.063 E(VDW )=1723.290 E(ELEC)=-20102.675 |
| E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=51.670 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=112.330 E(kin)=24.504 temperature=1.895 |
| Etotal =90.912 grad(E)=0.430 E(BOND)=23.235 E(ANGL)=15.100 |
| E(DIHE)=3.928 E(IMPR)=4.057 E(VDW )=80.297 E(ELEC)=144.247 |
| E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=3.179 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 543706 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 544641 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-14636.776 E(kin)=961.678 temperature=74.355 |
| Etotal =-15598.453 grad(E)=13.773 E(BOND)=784.581 E(ANGL)=390.668 |
| E(DIHE)=1500.091 E(IMPR)=100.867 E(VDW )=1737.560 E(ELEC)=-20157.129 |
| E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=43.844 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14654.167 E(kin)=967.204 temperature=74.782 |
| Etotal =-15621.371 grad(E)=13.561 E(BOND)=775.527 E(ANGL)=373.709 |
| E(DIHE)=1500.751 E(IMPR)=97.234 E(VDW )=1738.409 E(ELEC)=-20156.050 |
| E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=47.887 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.116 E(kin)=5.778 temperature=0.447 |
| Etotal =10.656 grad(E)=0.089 E(BOND)=18.399 E(ANGL)=7.665 |
| E(DIHE)=2.605 E(IMPR)=3.103 E(VDW )=15.304 E(ELEC)=25.615 |
| E(HARM)=0.000 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=1.696 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-14603.564 E(kin)=982.188 temperature=75.941 |
| Etotal =-15585.752 grad(E)=13.726 E(BOND)=779.524 E(ANGL)=374.779 |
| E(DIHE)=1499.964 E(IMPR)=97.106 E(VDW )=1727.069 E(ELEC)=-20116.019 |
| E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=50.725 |
| 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 200 steps -----------------------
| E(kin)+E(total)=101.635 E(kin)=23.098 temperature=1.786 |
| Etotal =81.548 grad(E)=0.387 E(BOND)=22.245 E(ANGL)=13.641 |
| E(DIHE)=3.671 E(IMPR)=3.842 E(VDW )=70.264 E(ELEC)=127.685 |
| E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=3.314 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : 0.00907 -0.00669 0.00819
ang. mom. [amu A/ps] : 27699.88450 74784.26271 27039.76105
kin. ener. [Kcal/mol] : 0.05031
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-14948.435 E(kin)=650.018 temperature=50.258 |
| Etotal =-15598.453 grad(E)=13.773 E(BOND)=784.581 E(ANGL)=390.668 |
| E(DIHE)=1500.091 E(IMPR)=100.867 E(VDW )=1737.560 E(ELEC)=-20157.129 |
| E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=43.844 |
| 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 544806 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-15306.096 E(kin)=665.326 temperature=51.442 |
| Etotal =-15971.422 grad(E)=11.104 E(BOND)=708.643 E(ANGL)=310.277 |
| E(DIHE)=1497.137 E(IMPR)=79.598 E(VDW )=1812.573 E(ELEC)=-20430.421 |
| E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=49.485 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15175.869 E(kin)=690.385 temperature=53.379 |
| Etotal =-15866.254 grad(E)=11.672 E(BOND)=719.431 E(ANGL)=325.831 |
| E(DIHE)=1499.494 E(IMPR)=87.594 E(VDW )=1761.623 E(ELEC)=-20310.685 |
| E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=49.587 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=109.302 E(kin)=25.576 temperature=1.978 |
| Etotal =90.434 grad(E)=0.582 E(BOND)=15.002 E(ANGL)=17.457 |
| E(DIHE)=1.826 E(IMPR)=3.815 E(VDW )=37.301 E(ELEC)=96.649 |
| E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=2.454 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 545252 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-15364.615 E(kin)=648.601 temperature=50.148 |
| Etotal =-16013.216 grad(E)=10.754 E(BOND)=713.504 E(ANGL)=281.753 |
| E(DIHE)=1496.855 E(IMPR)=81.360 E(VDW )=1873.967 E(ELEC)=-20511.148 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=49.674 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15342.085 E(kin)=653.203 temperature=50.504 |
| Etotal =-15995.288 grad(E)=11.011 E(BOND)=707.712 E(ANGL)=305.499 |
| E(DIHE)=1496.653 E(IMPR)=82.922 E(VDW )=1848.279 E(ELEC)=-20487.478 |
| E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=49.996 |
| 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 50 steps -----------------------
| E(kin)+E(total)=16.798 E(kin)=9.985 temperature=0.772 |
| Etotal =17.391 grad(E)=0.280 E(BOND)=13.008 E(ANGL)=9.428 |
| E(DIHE)=2.017 E(IMPR)=2.861 E(VDW )=17.951 E(ELEC)=33.783 |
| E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=1.837 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-15258.977 E(kin)=671.794 temperature=51.942 |
| Etotal =-15930.771 grad(E)=11.342 E(BOND)=713.572 E(ANGL)=315.665 |
| E(DIHE)=1498.073 E(IMPR)=85.258 E(VDW )=1804.951 E(ELEC)=-20399.081 |
| E(HARM)=0.000 E(CDIH)=1.000 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 100 steps -----------------------
| E(kin)+E(total)=114.112 E(kin)=26.880 temperature=2.078 |
| Etotal =91.667 grad(E)=0.563 E(BOND)=15.214 E(ANGL)=17.325 |
| E(DIHE)=2.392 E(IMPR)=4.102 E(VDW )=52.289 E(ELEC)=114.259 |
| E(HARM)=0.000 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=2.177 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 545449 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-15367.058 E(kin)=645.128 temperature=49.880 |
| Etotal =-16012.186 grad(E)=10.847 E(BOND)=713.214 E(ANGL)=302.445 |
| E(DIHE)=1495.506 E(IMPR)=88.188 E(VDW )=1807.379 E(ELEC)=-20464.047 |
| E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=44.413 |
| 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)=-15369.281 E(kin)=647.052 temperature=50.029 |
| Etotal =-16016.333 grad(E)=10.903 E(BOND)=704.384 E(ANGL)=304.511 |
| E(DIHE)=1492.857 E(IMPR)=81.500 E(VDW )=1836.742 E(ELEC)=-20488.065 |
| E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=50.814 |
| 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)=2.497 E(kin)=7.374 temperature=0.570 |
| Etotal =7.242 grad(E)=0.154 E(BOND)=12.278 E(ANGL)=7.489 |
| E(DIHE)=2.125 E(IMPR)=2.070 E(VDW )=24.527 E(ELEC)=28.896 |
| E(HARM)=0.000 E(CDIH)=0.301 E(NCS )=0.000 E(NOE )=2.599 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-15295.745 E(kin)=663.547 temperature=51.304 |
| Etotal =-15959.291 grad(E)=11.196 E(BOND)=710.509 E(ANGL)=311.947 |
| E(DIHE)=1496.334 E(IMPR)=84.005 E(VDW )=1815.548 E(ELEC)=-20428.742 |
| E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=50.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=106.709 E(kin)=25.216 temperature=1.950 |
| Etotal =85.125 grad(E)=0.512 E(BOND)=14.944 E(ANGL)=15.699 |
| E(DIHE)=3.371 E(IMPR)=3.973 E(VDW )=47.412 E(ELEC)=103.640 |
| E(HARM)=0.000 E(CDIH)=0.319 E(NCS )=0.000 E(NOE )=2.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 545710 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 545900 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-15363.137 E(kin)=644.276 temperature=49.814 |
| Etotal =-16007.414 grad(E)=11.043 E(BOND)=720.155 E(ANGL)=312.805 |
| E(DIHE)=1502.246 E(IMPR)=82.112 E(VDW )=1799.839 E(ELEC)=-20474.735 |
| E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=49.466 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15363.973 E(kin)=646.355 temperature=49.975 |
| Etotal =-16010.328 grad(E)=10.928 E(BOND)=701.788 E(ANGL)=303.727 |
| E(DIHE)=1499.326 E(IMPR)=81.915 E(VDW )=1779.068 E(ELEC)=-20425.710 |
| E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=48.720 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=2.756 E(kin)=5.643 temperature=0.436 |
| Etotal =5.767 grad(E)=0.089 E(BOND)=11.043 E(ANGL)=7.335 |
| E(DIHE)=2.233 E(IMPR)=3.199 E(VDW )=15.530 E(ELEC)=22.663 |
| E(HARM)=0.000 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=1.944 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-15312.802 E(kin)=659.249 temperature=50.972 |
| Etotal =-15972.051 grad(E)=11.129 E(BOND)=708.329 E(ANGL)=309.892 |
| E(DIHE)=1497.082 E(IMPR)=83.483 E(VDW )=1806.428 E(ELEC)=-20427.984 |
| E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=49.779 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=97.030 E(kin)=23.244 temperature=1.797 |
| Etotal =77.016 grad(E)=0.461 E(BOND)=14.569 E(ANGL)=14.525 |
| E(DIHE)=3.384 E(IMPR)=3.901 E(VDW )=44.674 E(ELEC)=90.477 |
| E(HARM)=0.000 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=2.356 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
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: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
SELRPN: 532 atoms have been selected out of 4339
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
SELRPN: 4339 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
SELRPN: 2 atoms have been selected out of 4339
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: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
SELRPN: 6 atoms have been selected out of 4339
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: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
SELRPN: 1 atoms have been selected out of 4339
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 62 atoms have been selected out of 4339
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
SELRPN: 67 atoms have been selected out of 4339
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4339 atoms have been selected out of 4339
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= 13017
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/ps] : -0.00992 0.00161 -0.00836
ang. mom. [amu A/ps] : 14766.95914 17942.91243 35627.48277
kin. ener. [Kcal/mol] : 0.04432
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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)=-15683.383 E(kin)=324.030 temperature=25.053 |
| Etotal =-16007.414 grad(E)=11.043 E(BOND)=720.155 E(ANGL)=312.805 |
| E(DIHE)=1502.246 E(IMPR)=82.112 E(VDW )=1799.839 E(ELEC)=-20474.735 |
| E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=49.466 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 546191 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-16018.122 E(kin)=336.262 temperature=25.999 |
| Etotal =-16354.384 grad(E)=7.720 E(BOND)=644.365 E(ANGL)=248.944 |
| E(DIHE)=1495.563 E(IMPR)=72.719 E(VDW )=1831.535 E(ELEC)=-20694.059 |
| E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=45.741 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15894.290 E(kin)=364.175 temperature=28.157 |
| Etotal =-16258.464 grad(E)=8.460 E(BOND)=644.529 E(ANGL)=258.936 |
| E(DIHE)=1497.213 E(IMPR)=72.409 E(VDW )=1801.236 E(ELEC)=-20581.636 |
| E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=48.042 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=103.066 E(kin)=22.593 temperature=1.747 |
| Etotal =85.886 grad(E)=0.707 E(BOND)=15.391 E(ANGL)=13.721 |
| E(DIHE)=2.867 E(IMPR)=2.776 E(VDW )=11.649 E(ELEC)=70.409 |
| E(HARM)=0.000 E(CDIH)=0.238 E(NCS )=0.000 E(NOE )=1.210 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-16067.120 E(kin)=330.915 temperature=25.586 |
| Etotal =-16398.035 grad(E)=7.284 E(BOND)=647.166 E(ANGL)=231.341 |
| E(DIHE)=1495.339 E(IMPR)=69.428 E(VDW )=1939.119 E(ELEC)=-20829.265 |
| E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=47.212 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16046.742 E(kin)=329.132 temperature=25.448 |
| Etotal =-16375.874 grad(E)=7.629 E(BOND)=634.221 E(ANGL)=244.165 |
| E(DIHE)=1494.993 E(IMPR)=70.829 E(VDW )=1891.789 E(ELEC)=-20761.317 |
| E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=48.573 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.166 E(kin)=7.240 temperature=0.560 |
| Etotal =13.775 grad(E)=0.305 E(BOND)=13.758 E(ANGL)=6.446 |
| E(DIHE)=0.918 E(IMPR)=1.660 E(VDW )=34.471 E(ELEC)=50.175 |
| E(HARM)=0.000 E(CDIH)=0.202 E(NCS )=0.000 E(NOE )=1.409 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-15970.516 E(kin)=346.653 temperature=26.802 |
| Etotal =-16317.169 grad(E)=8.044 E(BOND)=639.375 E(ANGL)=251.550 |
| E(DIHE)=1496.103 E(IMPR)=71.619 E(VDW )=1846.512 E(ELEC)=-20671.477 |
| E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=48.308 |
| 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 100 steps -----------------------
| E(kin)+E(total)=105.870 E(kin)=24.258 temperature=1.876 |
| Etotal =85.026 grad(E)=0.685 E(BOND)=15.480 E(ANGL)=13.018 |
| E(DIHE)=2.401 E(IMPR)=2.420 E(VDW )=52.077 E(ELEC)=108.668 |
| E(HARM)=0.000 E(CDIH)=0.223 E(NCS )=0.000 E(NOE )=1.340 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 547157 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 547860 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-16064.410 E(kin)=328.396 temperature=25.391 |
| Etotal =-16392.806 grad(E)=7.469 E(BOND)=630.428 E(ANGL)=238.185 |
| E(DIHE)=1491.802 E(IMPR)=73.737 E(VDW )=1888.369 E(ELEC)=-20767.052 |
| E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=50.435 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16071.552 E(kin)=323.060 temperature=24.978 |
| Etotal =-16394.612 grad(E)=7.493 E(BOND)=633.664 E(ANGL)=242.596 |
| E(DIHE)=1492.948 E(IMPR)=70.784 E(VDW )=1920.413 E(ELEC)=-20804.629 |
| E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=48.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=3.217 E(kin)=5.613 temperature=0.434 |
| Etotal =6.546 grad(E)=0.195 E(BOND)=12.139 E(ANGL)=4.768 |
| E(DIHE)=1.208 E(IMPR)=1.704 E(VDW )=19.971 E(ELEC)=27.055 |
| E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=1.775 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-16004.195 E(kin)=338.789 temperature=26.194 |
| Etotal =-16342.984 grad(E)=7.861 E(BOND)=637.471 E(ANGL)=248.565 |
| E(DIHE)=1495.052 E(IMPR)=71.341 E(VDW )=1871.146 E(ELEC)=-20715.861 |
| E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=48.435 |
| 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 150 steps -----------------------
| E(kin)+E(total)=98.713 E(kin)=22.945 temperature=1.774 |
| Etotal =78.528 grad(E)=0.627 E(BOND)=14.701 E(ANGL)=11.763 |
| E(DIHE)=2.557 E(IMPR)=2.242 E(VDW )=56.165 E(ELEC)=109.802 |
| E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=1.510 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 548246 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-16053.251 E(kin)=312.251 temperature=24.143 |
| Etotal =-16365.502 grad(E)=7.928 E(BOND)=634.170 E(ANGL)=257.248 |
| E(DIHE)=1496.418 E(IMPR)=76.917 E(VDW )=1837.861 E(ELEC)=-20712.905 |
| E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=43.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16063.229 E(kin)=321.822 temperature=24.883 |
| Etotal =-16385.051 grad(E)=7.540 E(BOND)=630.026 E(ANGL)=246.788 |
| E(DIHE)=1495.469 E(IMPR)=70.528 E(VDW )=1867.052 E(ELEC)=-20743.404 |
| E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=47.518 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=4.025 E(kin)=4.485 temperature=0.347 |
| Etotal =7.008 grad(E)=0.164 E(BOND)=11.367 E(ANGL)=5.036 |
| E(DIHE)=1.227 E(IMPR)=2.132 E(VDW )=18.267 E(ELEC)=23.588 |
| E(HARM)=0.000 E(CDIH)=0.221 E(NCS )=0.000 E(NOE )=1.582 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-16018.953 E(kin)=334.547 temperature=25.866 |
| Etotal =-16353.500 grad(E)=7.780 E(BOND)=635.610 E(ANGL)=248.121 |
| E(DIHE)=1495.156 E(IMPR)=71.137 E(VDW )=1870.123 E(ELEC)=-20722.746 |
| E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=48.206 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=89.251 E(kin)=21.304 temperature=1.647 |
| Etotal =70.492 grad(E)=0.566 E(BOND)=14.310 E(ANGL)=10.522 |
| E(DIHE)=2.305 E(IMPR)=2.243 E(VDW )=49.523 E(ELEC)=96.559 |
| E(HARM)=0.000 E(CDIH)=0.260 E(NCS )=0.000 E(NOE )=1.579 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.21724 1.64134 -30.21933
velocity [A/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= 13017
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-16365.502 grad(E)=7.928 E(BOND)=634.170 E(ANGL)=257.248 |
| E(DIHE)=1496.418 E(IMPR)=76.917 E(VDW )=1837.861 E(ELEC)=-20712.905 |
| E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=43.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-16373.266 grad(E)=7.601 E(BOND)=630.855 E(ANGL)=253.557 |
| E(DIHE)=1496.390 E(IMPR)=76.275 E(VDW )=1837.782 E(ELEC)=-20712.898 |
| E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=43.795 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0001 -----------------------
| Etotal =-16428.286 grad(E)=4.977 E(BOND)=605.811 E(ANGL)=228.187 |
| E(DIHE)=1496.180 E(IMPR)=72.518 E(VDW )=1837.193 E(ELEC)=-20712.829 |
| E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=43.789 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0001 -----------------------
| Etotal =-16460.739 grad(E)=4.393 E(BOND)=583.982 E(ANGL)=216.832 |
| E(DIHE)=1495.973 E(IMPR)=73.887 E(VDW )=1836.696 E(ELEC)=-20712.724 |
| E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=43.791 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-16476.157 grad(E)=6.413 E(BOND)=566.025 E(ANGL)=213.318 |
| E(DIHE)=1495.909 E(IMPR)=81.960 E(VDW )=1835.586 E(ELEC)=-20713.673 |
| E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=43.934 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= -0.0001 -----------------------
| Etotal =-16480.587 grad(E)=4.125 E(BOND)=570.188 E(ANGL)=214.009 |
| E(DIHE)=1495.912 E(IMPR)=72.091 E(VDW )=1835.903 E(ELEC)=-20713.369 |
| E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=43.886 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0002 -----------------------
| Etotal =-16504.026 grad(E)=2.187 E(BOND)=559.780 E(ANGL)=208.553 |
| E(DIHE)=1496.204 E(IMPR)=66.952 E(VDW )=1834.557 E(ELEC)=-20714.909 |
| E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=44.054 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0001 -----------------------
| Etotal =-16507.075 grad(E)=2.545 E(BOND)=558.687 E(ANGL)=207.455 |
| E(DIHE)=1496.381 E(IMPR)=67.186 E(VDW )=1833.966 E(ELEC)=-20715.699 |
| E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=44.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0002 -----------------------
| Etotal =-16515.075 grad(E)=2.972 E(BOND)=557.070 E(ANGL)=205.264 |
| E(DIHE)=1496.191 E(IMPR)=67.563 E(VDW )=1832.096 E(ELEC)=-20718.298 |
| E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=44.272 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-16515.431 grad(E)=2.425 E(BOND)=557.109 E(ANGL)=205.468 |
| E(DIHE)=1496.214 E(IMPR)=66.209 E(VDW )=1832.405 E(ELEC)=-20717.854 |
| E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=44.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0002 -----------------------
| Etotal =-16525.948 grad(E)=1.872 E(BOND)=555.267 E(ANGL)=203.571 |
| E(DIHE)=1495.932 E(IMPR)=65.236 E(VDW )=1830.227 E(ELEC)=-20721.307 |
| E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=44.335 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0001 -----------------------
| Etotal =-16527.791 grad(E)=2.638 E(BOND)=555.500 E(ANGL)=203.138 |
| E(DIHE)=1495.778 E(IMPR)=67.099 E(VDW )=1828.939 E(ELEC)=-20723.471 |
| E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=44.399 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0003 -----------------------
| Etotal =-16541.889 grad(E)=1.886 E(BOND)=555.569 E(ANGL)=201.654 |
| E(DIHE)=1495.528 E(IMPR)=64.329 E(VDW )=1825.389 E(ELEC)=-20729.790 |
| E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=44.605 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-16542.174 grad(E)=2.151 E(BOND)=556.193 E(ANGL)=201.769 |
| E(DIHE)=1495.500 E(IMPR)=64.831 E(VDW )=1824.870 E(ELEC)=-20730.816 |
| E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=44.645 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-16552.153 grad(E)=2.793 E(BOND)=555.904 E(ANGL)=199.803 |
| E(DIHE)=1495.492 E(IMPR)=65.799 E(VDW )=1822.280 E(ELEC)=-20737.196 |
| E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=44.971 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0000 -----------------------
| Etotal =-16552.173 grad(E)=2.920 E(BOND)=555.998 E(ANGL)=199.772 |
| E(DIHE)=1495.495 E(IMPR)=66.098 E(VDW )=1822.173 E(ELEC)=-20737.490 |
| E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=44.987 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0002 -----------------------
| Etotal =-16563.734 grad(E)=2.450 E(BOND)=557.401 E(ANGL)=198.967 |
| E(DIHE)=1495.310 E(IMPR)=64.496 E(VDW )=1819.790 E(ELEC)=-20745.819 |
| E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=45.399 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0000 -----------------------
| Etotal =-16564.023 grad(E)=2.854 E(BOND)=558.032 E(ANGL)=199.063 |
| E(DIHE)=1495.284 E(IMPR)=65.336 E(VDW )=1819.420 E(ELEC)=-20747.352 |
| E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=45.481 |
| 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= 19 ------ stepsize= 0.0002 -----------------------
| Etotal =-16577.889 grad(E)=2.009 E(BOND)=559.203 E(ANGL)=199.366 |
| E(DIHE)=1494.974 E(IMPR)=63.291 E(VDW )=1817.408 E(ELEC)=-20758.768 |
| E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=45.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0001 -----------------------
| Etotal =-16578.636 grad(E)=2.457 E(BOND)=560.433 E(ANGL)=200.030 |
| E(DIHE)=1494.904 E(IMPR)=64.297 E(VDW )=1816.994 E(ELEC)=-20762.085 |
| E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=46.071 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0003 -----------------------
| Etotal =-16588.695 grad(E)=2.243 E(BOND)=562.643 E(ANGL)=198.872 |
| E(DIHE)=1494.879 E(IMPR)=63.671 E(VDW )=1816.252 E(ELEC)=-20772.172 |
| E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=46.325 |
| 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= 22 ------ stepsize= 0.0000 -----------------------
| Etotal =-16588.747 grad(E)=2.085 E(BOND)=562.269 E(ANGL)=198.859 |
| E(DIHE)=1494.878 E(IMPR)=63.340 E(VDW )=1816.272 E(ELEC)=-20771.497 |
| E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=46.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0003 -----------------------
| Etotal =-16594.217 grad(E)=2.157 E(BOND)=562.859 E(ANGL)=196.424 |
| E(DIHE)=1495.026 E(IMPR)=63.491 E(VDW )=1816.199 E(ELEC)=-20775.456 |
| E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=46.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= -0.0001 -----------------------
| Etotal =-16594.578 grad(E)=1.676 E(BOND)=562.402 E(ANGL)=196.716 |
| E(DIHE)=1494.988 E(IMPR)=62.598 E(VDW )=1816.177 E(ELEC)=-20774.670 |
| E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=46.305 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0002 -----------------------
| Etotal =-16599.452 grad(E)=1.331 E(BOND)=560.963 E(ANGL)=195.377 |
| E(DIHE)=1494.922 E(IMPR)=61.963 E(VDW )=1816.225 E(ELEC)=-20775.967 |
| E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=46.223 |
| 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= 26 ------ stepsize= 0.0001 -----------------------
| Etotal =-16599.915 grad(E)=1.752 E(BOND)=560.747 E(ANGL)=195.067 |
| E(DIHE)=1494.902 E(IMPR)=62.581 E(VDW )=1816.286 E(ELEC)=-20776.506 |
| E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=46.191 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0003 -----------------------
| Etotal =-16606.793 grad(E)=1.446 E(BOND)=558.625 E(ANGL)=194.713 |
| E(DIHE)=1494.829 E(IMPR)=61.539 E(VDW )=1816.864 E(ELEC)=-20780.123 |
| E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=46.053 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0001 -----------------------
| Etotal =-16607.417 grad(E)=1.904 E(BOND)=558.336 E(ANGL)=194.960 |
| E(DIHE)=1494.815 E(IMPR)=62.193 E(VDW )=1817.185 E(ELEC)=-20781.587 |
| E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=46.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0003 -----------------------
| Etotal =-16613.952 grad(E)=2.132 E(BOND)=557.180 E(ANGL)=196.200 |
| E(DIHE)=1494.724 E(IMPR)=62.320 E(VDW )=1818.770 E(ELEC)=-20789.715 |
| E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=45.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =-16614.062 grad(E)=1.876 E(BOND)=557.084 E(ANGL)=195.911 |
| E(DIHE)=1494.729 E(IMPR)=61.869 E(VDW )=1818.557 E(ELEC)=-20788.788 |
| E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=45.862 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0003 -----------------------
| Etotal =-16616.267 grad(E)=2.781 E(BOND)=557.264 E(ANGL)=196.030 |
| E(DIHE)=1494.646 E(IMPR)=64.543 E(VDW )=1820.666 E(ELEC)=-20796.070 |
| E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=45.819 |
| 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= 32 ------ stepsize= -0.0001 -----------------------
| Etotal =-16617.957 grad(E)=1.501 E(BOND)=556.732 E(ANGL)=195.626 |
| E(DIHE)=1494.670 E(IMPR)=61.815 E(VDW )=1819.768 E(ELEC)=-20793.182 |
| E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=45.830 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-16621.406 grad(E)=1.048 E(BOND)=556.064 E(ANGL)=194.681 |
| E(DIHE)=1494.757 E(IMPR)=61.410 E(VDW )=1820.771 E(ELEC)=-20795.751 |
| E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=45.836 |
| 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= 34 ------ stepsize= 0.0001 -----------------------
| Etotal =-16622.006 grad(E)=1.421 E(BOND)=556.121 E(ANGL)=194.378 |
| E(DIHE)=1494.823 E(IMPR)=61.883 E(VDW )=1821.438 E(ELEC)=-20797.353 |
| E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=45.843 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0003 -----------------------
| Etotal =-16625.772 grad(E)=1.738 E(BOND)=556.111 E(ANGL)=192.930 |
| E(DIHE)=1494.752 E(IMPR)=62.704 E(VDW )=1823.278 E(ELEC)=-20802.241 |
| E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=45.825 |
| 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= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-16625.777 grad(E)=1.804 E(BOND)=556.134 E(ANGL)=192.889 |
| E(DIHE)=1494.750 E(IMPR)=62.831 E(VDW )=1823.353 E(ELEC)=-20802.430 |
| E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=45.824 |
| 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= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-16631.090 grad(E)=1.163 E(BOND)=557.018 E(ANGL)=192.224 |
| E(DIHE)=1494.657 E(IMPR)=61.929 E(VDW )=1825.581 E(ELEC)=-20809.122 |
| E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=45.782 |
| 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= 38 ------ stepsize= 0.0001 -----------------------
| Etotal =-16632.158 grad(E)=1.521 E(BOND)=558.434 E(ANGL)=192.314 |
| E(DIHE)=1494.611 E(IMPR)=62.372 E(VDW )=1827.244 E(ELEC)=-20813.727 |
| E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=45.763 |
| 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= 39 ------ stepsize= 0.0003 -----------------------
| Etotal =-16637.091 grad(E)=1.563 E(BOND)=560.162 E(ANGL)=193.051 |
| E(DIHE)=1494.656 E(IMPR)=62.224 E(VDW )=1830.398 E(ELEC)=-20824.131 |
| E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=45.767 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0000 -----------------------
| Etotal =-16637.129 grad(E)=1.708 E(BOND)=560.443 E(ANGL)=193.196 |
| E(DIHE)=1494.665 E(IMPR)=62.432 E(VDW )=1830.721 E(ELEC)=-20825.135 |
| E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=45.768 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 41 ------ stepsize= 0.0003 -----------------------
| Etotal =-16639.665 grad(E)=2.438 E(BOND)=562.462 E(ANGL)=194.325 |
| E(DIHE)=1494.905 E(IMPR)=63.009 E(VDW )=1834.356 E(ELEC)=-20835.312 |
| E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=45.856 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 42 ------ stepsize= -0.0001 -----------------------
| Etotal =-16640.466 grad(E)=1.537 E(BOND)=561.490 E(ANGL)=193.776 |
| E(DIHE)=1494.820 E(IMPR)=61.735 E(VDW )=1833.117 E(ELEC)=-20831.976 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=45.824 |
| 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= 43 ------ stepsize= 0.0002 -----------------------
| Etotal =-16644.001 grad(E)=1.014 E(BOND)=561.185 E(ANGL)=193.344 |
| E(DIHE)=1494.902 E(IMPR)=60.932 E(VDW )=1834.983 E(ELEC)=-20835.988 |
| E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=45.893 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 44 ------ stepsize= 0.0001 -----------------------
| Etotal =-16644.372 grad(E)=1.295 E(BOND)=561.367 E(ANGL)=193.337 |
| E(DIHE)=1494.949 E(IMPR)=61.205 E(VDW )=1835.854 E(ELEC)=-20837.765 |
| E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=45.926 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 45 ------ stepsize= 0.0003 -----------------------
| Etotal =-16647.862 grad(E)=0.987 E(BOND)=560.603 E(ANGL)=192.286 |
| E(DIHE)=1494.646 E(IMPR)=60.875 E(VDW )=1837.878 E(ELEC)=-20840.873 |
| E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=45.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 46 ------ stepsize= 0.0001 -----------------------
| Etotal =-16648.111 grad(E)=1.252 E(BOND)=560.652 E(ANGL)=192.116 |
| E(DIHE)=1494.549 E(IMPR)=61.161 E(VDW )=1838.614 E(ELEC)=-20841.947 |
| E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=45.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 47 ------ stepsize= 0.0003 -----------------------
| Etotal =-16649.647 grad(E)=2.059 E(BOND)=560.981 E(ANGL)=192.115 |
| E(DIHE)=1494.438 E(IMPR)=62.766 E(VDW )=1841.173 E(ELEC)=-20847.828 |
| E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=45.936 |
| 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= 48 ------ stepsize= -0.0001 -----------------------
| Etotal =-16650.350 grad(E)=1.240 E(BOND)=560.644 E(ANGL)=191.976 |
| E(DIHE)=1494.472 E(IMPR)=61.338 E(VDW )=1840.230 E(ELEC)=-20845.723 |
| E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=45.943 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 49 ------ stepsize= 0.0002 -----------------------
| Etotal =-16653.183 grad(E)=0.869 E(BOND)=560.761 E(ANGL)=192.332 |
| E(DIHE)=1494.587 E(IMPR)=60.987 E(VDW )=1841.739 E(ELEC)=-20850.241 |
| E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=45.909 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0001 -----------------------
| Etotal =-16653.442 grad(E)=1.113 E(BOND)=561.097 E(ANGL)=192.675 |
| E(DIHE)=1494.643 E(IMPR)=61.207 E(VDW )=1842.380 E(ELEC)=-20852.077 |
| E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=45.898 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 51 ------ stepsize= 0.0003 -----------------------
| Etotal =-16656.577 grad(E)=0.954 E(BOND)=559.762 E(ANGL)=192.270 |
| E(DIHE)=1494.674 E(IMPR)=60.919 E(VDW )=1844.231 E(ELEC)=-20855.080 |
| E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=45.882 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 52 ------ stepsize= 0.0001 -----------------------
| Etotal =-16656.800 grad(E)=1.223 E(BOND)=559.591 E(ANGL)=192.303 |
| E(DIHE)=1494.691 E(IMPR)=61.166 E(VDW )=1844.901 E(ELEC)=-20856.114 |
| E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=45.880 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 53 ------ stepsize= 0.0003 -----------------------
| Etotal =-16657.814 grad(E)=2.081 E(BOND)=557.920 E(ANGL)=191.821 |
| E(DIHE)=1494.388 E(IMPR)=62.199 E(VDW )=1847.643 E(ELEC)=-20858.572 |
| E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=45.921 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 54 ------ stepsize= -0.0001 -----------------------
| Etotal =-16658.776 grad(E)=1.118 E(BOND)=558.349 E(ANGL)=191.845 |
| E(DIHE)=1494.505 E(IMPR)=60.872 E(VDW )=1846.487 E(ELEC)=-20857.566 |
| E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=45.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 55 ------ stepsize= 0.0002 -----------------------
| Etotal =-16660.682 grad(E)=0.895 E(BOND)=557.558 E(ANGL)=191.485 |
| E(DIHE)=1494.230 E(IMPR)=60.751 E(VDW )=1847.791 E(ELEC)=-20859.302 |
| E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=45.946 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 56 ------ stepsize= 0.0000 -----------------------
| Etotal =-16660.728 grad(E)=1.037 E(BOND)=557.492 E(ANGL)=191.470 |
| E(DIHE)=1494.182 E(IMPR)=60.888 E(VDW )=1848.035 E(ELEC)=-20859.616 |
| E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=45.956 |
| 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= 57 ------ stepsize= 0.0002 -----------------------
| Etotal =-16662.327 grad(E)=1.102 E(BOND)=558.144 E(ANGL)=191.603 |
| E(DIHE)=1493.931 E(IMPR)=61.168 E(VDW )=1849.290 E(ELEC)=-20863.375 |
| E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=46.050 |
| 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= 58 ------ stepsize= 0.0000 -----------------------
| Etotal =-16662.331 grad(E)=1.051 E(BOND)=558.099 E(ANGL)=191.587 |
| E(DIHE)=1493.942 E(IMPR)=61.107 E(VDW )=1849.231 E(ELEC)=-20863.204 |
| E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=46.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 59 ------ stepsize= 0.0002 -----------------------
| Etotal =-16664.097 grad(E)=0.947 E(BOND)=559.518 E(ANGL)=191.835 |
| E(DIHE)=1493.836 E(IMPR)=61.093 E(VDW )=1850.519 E(ELEC)=-20867.890 |
| E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=46.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 60 ------ stepsize= 0.0000 -----------------------
| Etotal =-16664.115 grad(E)=1.048 E(BOND)=559.718 E(ANGL)=191.891 |
| E(DIHE)=1493.826 E(IMPR)=61.198 E(VDW )=1850.669 E(ELEC)=-20868.420 |
| E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=46.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 61 ------ stepsize= 0.0002 -----------------------
| Etotal =-16666.274 grad(E)=0.813 E(BOND)=560.976 E(ANGL)=191.787 |
| E(DIHE)=1493.794 E(IMPR)=60.577 E(VDW )=1852.175 E(ELEC)=-20872.708 |
| E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=46.343 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 62 ------ stepsize= 0.0001 -----------------------
| Etotal =-16666.382 grad(E)=0.998 E(BOND)=561.458 E(ANGL)=191.847 |
| E(DIHE)=1493.788 E(IMPR)=60.653 E(VDW )=1852.613 E(ELEC)=-20873.907 |
| E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=46.388 |
| 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= 63 ------ stepsize= 0.0003 -----------------------
| Etotal =-16668.759 grad(E)=0.838 E(BOND)=561.740 E(ANGL)=190.540 |
| E(DIHE)=1493.629 E(IMPR)=60.616 E(VDW )=1854.342 E(ELEC)=-20876.907 |
| E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=46.495 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 64 ------ stepsize= 0.0001 -----------------------
| Etotal =-16668.815 grad(E)=0.972 E(BOND)=561.907 E(ANGL)=190.389 |
| E(DIHE)=1493.603 E(IMPR)=60.757 E(VDW )=1854.666 E(ELEC)=-20877.443 |
| E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=46.516 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 65 ------ stepsize= 0.0004 -----------------------
| Etotal =-16669.839 grad(E)=1.650 E(BOND)=562.876 E(ANGL)=189.739 |
| E(DIHE)=1493.400 E(IMPR)=61.740 E(VDW )=1856.824 E(ELEC)=-20881.781 |
| E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=46.524 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 66 ------ stepsize= -0.0001 -----------------------
| Etotal =-16670.296 grad(E)=1.002 E(BOND)=562.363 E(ANGL)=189.883 |
| E(DIHE)=1493.468 E(IMPR)=60.853 E(VDW )=1856.033 E(ELEC)=-20880.235 |
| E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=46.519 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 67 ------ stepsize= 0.0002 -----------------------
| Etotal =-16671.905 grad(E)=0.813 E(BOND)=563.133 E(ANGL)=189.940 |
| E(DIHE)=1493.363 E(IMPR)=60.654 E(VDW )=1857.551 E(ELEC)=-20883.890 |
| E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=46.499 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 68 ------ stepsize= 0.0000 -----------------------
| Etotal =-16671.917 grad(E)=0.884 E(BOND)=563.244 E(ANGL)=189.966 |
| E(DIHE)=1493.354 E(IMPR)=60.710 E(VDW )=1857.699 E(ELEC)=-20884.235 |
| E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=46.497 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 69 ------ stepsize= 0.0002 -----------------------
| Etotal =-16673.364 grad(E)=0.876 E(BOND)=563.257 E(ANGL)=190.145 |
| E(DIHE)=1493.195 E(IMPR)=60.832 E(VDW )=1859.146 E(ELEC)=-20887.271 |
| E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=46.510 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 70 ------ stepsize= 0.0000 -----------------------
| Etotal =-16673.395 grad(E)=1.015 E(BOND)=563.309 E(ANGL)=190.208 |
| E(DIHE)=1493.170 E(IMPR)=60.975 E(VDW )=1859.399 E(ELEC)=-20887.787 |
| E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=46.513 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 71 ------ stepsize= 0.0002 -----------------------
| Etotal =-16674.634 grad(E)=1.044 E(BOND)=562.554 E(ANGL)=190.166 |
| E(DIHE)=1492.909 E(IMPR)=61.320 E(VDW )=1861.259 E(ELEC)=-20890.157 |
| E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=46.537 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 72 ------ stepsize= 0.0000 -----------------------
| Etotal =-16674.667 grad(E)=0.887 E(BOND)=562.618 E(ANGL)=190.147 |
| E(DIHE)=1492.944 E(IMPR)=61.141 E(VDW )=1860.995 E(ELEC)=-20889.828 |
| E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=46.533 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 73 ------ stepsize= 0.0002 -----------------------
| Etotal =-16675.980 grad(E)=0.651 E(BOND)=561.318 E(ANGL)=189.710 |
| E(DIHE)=1492.860 E(IMPR)=60.978 E(VDW )=1862.307 E(ELEC)=-20890.438 |
| E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=46.524 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 74 ------ stepsize= 0.0001 -----------------------
| Etotal =-16676.163 grad(E)=0.880 E(BOND)=560.746 E(ANGL)=189.563 |
| E(DIHE)=1492.820 E(IMPR)=61.170 E(VDW )=1863.029 E(ELEC)=-20890.763 |
| E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=46.520 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 75 ------ stepsize= 0.0003 -----------------------
| Etotal =-16677.596 grad(E)=0.826 E(BOND)=559.620 E(ANGL)=189.152 |
| E(DIHE)=1492.913 E(IMPR)=61.045 E(VDW )=1865.232 E(ELEC)=-20892.765 |
| E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=46.459 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 76 ------ stepsize= 0.0000 -----------------------
| Etotal =-16677.597 grad(E)=0.803 E(BOND)=559.641 E(ANGL)=189.157 |
| E(DIHE)=1492.911 E(IMPR)=61.027 E(VDW )=1865.172 E(ELEC)=-20892.712 |
| E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=46.461 |
| 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= 77 ------ stepsize= 0.0003 -----------------------
| Etotal =-16678.859 grad(E)=0.801 E(BOND)=560.049 E(ANGL)=189.456 |
| E(DIHE)=1493.048 E(IMPR)=60.843 E(VDW )=1867.254 E(ELEC)=-20896.649 |
| E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=46.385 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 78 ------ stepsize= 0.0000 -----------------------
| Etotal =-16678.863 grad(E)=0.848 E(BOND)=560.093 E(ANGL)=189.488 |
| E(DIHE)=1493.057 E(IMPR)=60.870 E(VDW )=1867.384 E(ELEC)=-20896.890 |
| E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=46.381 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 79 ------ stepsize= 0.0003 -----------------------
| Etotal =-16679.887 grad(E)=0.927 E(BOND)=561.175 E(ANGL)=190.002 |
| E(DIHE)=1493.091 E(IMPR)=60.948 E(VDW )=1869.734 E(ELEC)=-20901.888 |
| E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=46.302 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 80 ------ stepsize= 0.0000 -----------------------
| Etotal =-16679.926 grad(E)=0.766 E(BOND)=560.961 E(ANGL)=189.892 |
| E(DIHE)=1493.085 E(IMPR)=60.807 E(VDW )=1869.351 E(ELEC)=-20901.086 |
| E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=46.314 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 81 ------ stepsize= 0.0002 -----------------------
| Etotal =-16681.077 grad(E)=0.615 E(BOND)=561.387 E(ANGL)=189.634 |
| E(DIHE)=1493.042 E(IMPR)=60.805 E(VDW )=1870.986 E(ELEC)=-20903.941 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=46.263 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 82 ------ stepsize= 0.0001 -----------------------
| Etotal =-16681.216 grad(E)=0.836 E(BOND)=561.722 E(ANGL)=189.589 |
| E(DIHE)=1493.023 E(IMPR)=60.999 E(VDW )=1871.799 E(ELEC)=-20905.338 |
| E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=46.240 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 83 ------ stepsize= 0.0003 -----------------------
| Etotal =-16682.066 grad(E)=1.194 E(BOND)=562.423 E(ANGL)=188.993 |
| E(DIHE)=1493.060 E(IMPR)=61.305 E(VDW )=1874.454 E(ELEC)=-20909.218 |
| E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=46.165 |
| 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= 84 ------ stepsize= -0.0001 -----------------------
| Etotal =-16682.178 grad(E)=0.865 E(BOND)=562.187 E(ANGL)=189.100 |
| E(DIHE)=1493.048 E(IMPR)=61.013 E(VDW )=1873.770 E(ELEC)=-20908.231 |
| E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=46.183 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 85 ------ stepsize= 0.0002 -----------------------
| Etotal =-16683.374 grad(E)=0.614 E(BOND)=562.771 E(ANGL)=188.726 |
| E(DIHE)=1492.994 E(IMPR)=60.905 E(VDW )=1875.831 E(ELEC)=-20911.476 |
| E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=46.137 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 86 ------ stepsize= 0.0001 -----------------------
| Etotal =-16683.450 grad(E)=0.764 E(BOND)=563.047 E(ANGL)=188.661 |
| E(DIHE)=1492.979 E(IMPR)=61.017 E(VDW )=1876.506 E(ELEC)=-20912.520 |
| E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=46.123 |
| 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= 87 ------ stepsize= 0.0003 -----------------------
| Etotal =-16684.580 grad(E)=0.663 E(BOND)=564.015 E(ANGL)=188.978 |
| E(DIHE)=1492.776 E(IMPR)=61.112 E(VDW )=1878.578 E(ELEC)=-20916.851 |
| E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=46.104 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 88 ------ stepsize= 0.0000 -----------------------
| Etotal =-16684.604 grad(E)=0.764 E(BOND)=564.218 E(ANGL)=189.059 |
| E(DIHE)=1492.744 E(IMPR)=61.219 E(VDW )=1878.933 E(ELEC)=-20917.583 |
| E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=46.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 89 ------ stepsize= 0.0003 -----------------------
| Etotal =-16685.574 grad(E)=0.926 E(BOND)=564.864 E(ANGL)=189.756 |
| E(DIHE)=1492.591 E(IMPR)=61.202 E(VDW )=1881.448 E(ELEC)=-20922.246 |
| E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=46.097 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 90 ------ stepsize= 0.0000 -----------------------
| Etotal =-16685.599 grad(E)=0.792 E(BOND)=564.737 E(ANGL)=189.636 |
| E(DIHE)=1492.611 E(IMPR)=61.115 E(VDW )=1881.099 E(ELEC)=-20921.607 |
| E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=46.097 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 91 ------ stepsize= 0.0002 -----------------------
| Etotal =-16686.556 grad(E)=0.767 E(BOND)=564.408 E(ANGL)=189.731 |
| E(DIHE)=1492.565 E(IMPR)=60.984 E(VDW )=1883.326 E(ELEC)=-20924.402 |
| E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=46.086 |
| 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= 92 ------ stepsize= 0.0000 -----------------------
| Etotal =-16686.557 grad(E)=0.738 E(BOND)=564.412 E(ANGL)=189.722 |
| E(DIHE)=1492.566 E(IMPR)=60.967 E(VDW )=1883.241 E(ELEC)=-20924.297 |
| E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=46.086 |
| 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= 93 ------ stepsize= 0.0002 -----------------------
| Etotal =-16687.588 grad(E)=0.661 E(BOND)=563.427 E(ANGL)=189.418 |
| E(DIHE)=1492.640 E(IMPR)=60.740 E(VDW )=1885.012 E(ELEC)=-20925.639 |
| E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=46.059 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 94 ------ stepsize= 0.0001 -----------------------
| Etotal =-16687.653 grad(E)=0.841 E(BOND)=563.183 E(ANGL)=189.369 |
| E(DIHE)=1492.667 E(IMPR)=60.795 E(VDW )=1885.591 E(ELEC)=-20926.069 |
| E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=46.050 |
| 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= 95 ------ stepsize= 0.0002 -----------------------
| Etotal =-16688.416 grad(E)=1.021 E(BOND)=562.293 E(ANGL)=189.335 |
| E(DIHE)=1492.756 E(IMPR)=60.829 E(VDW )=1888.064 E(ELEC)=-20928.437 |
| E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=46.021 |
| 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= 96 ------ stepsize= -0.0001 -----------------------
| Etotal =-16688.494 grad(E)=0.757 E(BOND)=562.459 E(ANGL)=189.316 |
| E(DIHE)=1492.733 E(IMPR)=60.644 E(VDW )=1887.482 E(ELEC)=-20927.887 |
| E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=46.027 |
| 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= 97 ------ stepsize= 0.0002 -----------------------
| Etotal =-16689.477 grad(E)=0.494 E(BOND)=562.228 E(ANGL)=189.590 |
| E(DIHE)=1492.768 E(IMPR)=60.410 E(VDW )=1889.143 E(ELEC)=-20930.348 |
| E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=46.034 |
| 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= 98 ------ stepsize= 0.0001 -----------------------
| Etotal =-16689.722 grad(E)=0.651 E(BOND)=562.231 E(ANGL)=189.947 |
| E(DIHE)=1492.802 E(IMPR)=60.408 E(VDW )=1890.500 E(ELEC)=-20932.325 |
| E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=46.042 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 99 ------ stepsize= 0.0003 -----------------------
| Etotal =-16690.725 grad(E)=0.668 E(BOND)=562.403 E(ANGL)=190.072 |
| E(DIHE)=1492.730 E(IMPR)=60.440 E(VDW )=1892.719 E(ELEC)=-20935.986 |
| E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=46.161 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0000 -----------------------
| Etotal =-16690.736 grad(E)=0.742 E(BOND)=562.454 E(ANGL)=190.105 |
| E(DIHE)=1492.723 E(IMPR)=60.495 E(VDW )=1892.983 E(ELEC)=-20936.415 |
| E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=46.176 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 101 ------ stepsize= 0.0003 -----------------------
| Etotal =-16691.445 grad(E)=0.881 E(BOND)=562.831 E(ANGL)=189.918 |
| E(DIHE)=1492.657 E(IMPR)=60.533 E(VDW )=1895.485 E(ELEC)=-20940.007 |
| E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=46.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 102 ------ stepsize= -0.0001 -----------------------
| Etotal =-16691.516 grad(E)=0.655 E(BOND)=562.692 E(ANGL)=189.929 |
| E(DIHE)=1492.671 E(IMPR)=60.382 E(VDW )=1894.901 E(ELEC)=-20939.177 |
| E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=46.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 103 ------ stepsize= 0.0002 -----------------------
| Etotal =-16692.305 grad(E)=0.500 E(BOND)=562.812 E(ANGL)=189.574 |
| E(DIHE)=1492.661 E(IMPR)=60.285 E(VDW )=1896.423 E(ELEC)=-20941.204 |
| E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=46.406 |
| 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= 104 ------ stepsize= 0.0001 -----------------------
| Etotal =-16692.386 grad(E)=0.659 E(BOND)=562.939 E(ANGL)=189.467 |
| E(DIHE)=1492.658 E(IMPR)=60.371 E(VDW )=1897.094 E(ELEC)=-20942.089 |
| E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=46.449 |
| 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= 105 ------ stepsize= 0.0003 -----------------------
| Etotal =-16693.247 grad(E)=0.770 E(BOND)=563.918 E(ANGL)=189.279 |
| E(DIHE)=1492.584 E(IMPR)=60.718 E(VDW )=1899.260 E(ELEC)=-20946.255 |
| E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=46.525 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 106 ------ stepsize= 0.0000 -----------------------
| Etotal =-16693.247 grad(E)=0.763 E(BOND)=563.906 E(ANGL)=189.280 |
| E(DIHE)=1492.585 E(IMPR)=60.711 E(VDW )=1899.239 E(ELEC)=-20946.215 |
| E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=46.524 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 107 ------ stepsize= 0.0002 -----------------------
| Etotal =-16693.896 grad(E)=0.886 E(BOND)=565.448 E(ANGL)=189.355 |
| E(DIHE)=1492.477 E(IMPR)=61.217 E(VDW )=1901.341 E(ELEC)=-20951.039 |
| E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=46.543 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 108 ------ stepsize= 0.0000 -----------------------
| Etotal =-16693.938 grad(E)=0.694 E(BOND)=565.113 E(ANGL)=189.321 |
| E(DIHE)=1492.497 E(IMPR)=61.003 E(VDW )=1900.923 E(ELEC)=-20950.087 |
| E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=46.539 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 109 ------ stepsize= 0.0002 -----------------------
| Etotal =-16694.767 grad(E)=0.480 E(BOND)=566.001 E(ANGL)=189.426 |
| E(DIHE)=1492.531 E(IMPR)=60.795 E(VDW )=1902.259 E(ELEC)=-20953.066 |
| E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=46.510 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 110 ------ stepsize= 0.0001 -----------------------
| Etotal =-16694.975 grad(E)=0.660 E(BOND)=566.874 E(ANGL)=189.606 |
| E(DIHE)=1492.562 E(IMPR)=60.816 E(VDW )=1903.360 E(ELEC)=-20955.486 |
| E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=46.488 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 111 ------ stepsize= 0.0003 -----------------------
| Etotal =-16695.790 grad(E)=0.850 E(BOND)=566.825 E(ANGL)=189.209 |
| E(DIHE)=1492.773 E(IMPR)=60.701 E(VDW )=1905.517 E(ELEC)=-20958.029 |
| E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=46.453 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 112 ------ stepsize= 0.0000 -----------------------
| Etotal =-16695.804 grad(E)=0.748 E(BOND)=566.805 E(ANGL)=189.238 |
| E(DIHE)=1492.748 E(IMPR)=60.654 E(VDW )=1905.264 E(ELEC)=-20957.736 |
| E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=46.457 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 548907 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 113 ------ stepsize= 0.0002 -----------------------
| Etotal =-16696.593 grad(E)=0.630 E(BOND)=566.153 E(ANGL)=188.817 |
| E(DIHE)=1492.882 E(IMPR)=60.426 E(VDW )=1907.139 E(ELEC)=-20959.230 |
| E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=46.468 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 114 ------ stepsize= 0.0000 -----------------------
| Etotal =-16696.595 grad(E)=0.600 E(BOND)=566.173 E(ANGL)=188.831 |
| E(DIHE)=1492.876 E(IMPR)=60.415 E(VDW )=1907.051 E(ELEC)=-20959.162 |
| E(HARM)=0.000 E(CDIH)=0.754 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 |
-------------------------------------------------------------------------------
--------------- cycle= 115 ------ stepsize= 0.0002 -----------------------
| Etotal =-16697.359 grad(E)=0.437 E(BOND)=565.728 E(ANGL)=188.842 |
| E(DIHE)=1492.843 E(IMPR)=60.337 E(VDW )=1908.159 E(ELEC)=-20960.572 |
| E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=46.510 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 116 ------ stepsize= 0.0002 -----------------------
| Etotal =-16697.620 grad(E)=0.634 E(BOND)=565.476 E(ANGL)=188.978 |
| E(DIHE)=1492.814 E(IMPR)=60.410 E(VDW )=1909.303 E(ELEC)=-20961.999 |
| E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=46.555 |
| 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= 117 ------ stepsize= 0.0004 -----------------------
| Etotal =-16698.383 grad(E)=0.884 E(BOND)=565.231 E(ANGL)=189.418 |
| E(DIHE)=1492.801 E(IMPR)=60.636 E(VDW )=1911.717 E(ELEC)=-20965.556 |
| E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=46.630 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 118 ------ stepsize= -0.0001 -----------------------
| Etotal =-16698.436 grad(E)=0.692 E(BOND)=565.234 E(ANGL)=189.296 |
| E(DIHE)=1492.803 E(IMPR)=60.472 E(VDW )=1911.221 E(ELEC)=-20964.835 |
| E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=46.614 |
| 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= 119 ------ stepsize= 0.0003 -----------------------
| Etotal =-16699.243 grad(E)=0.673 E(BOND)=564.701 E(ANGL)=189.426 |
| E(DIHE)=1492.746 E(IMPR)=60.509 E(VDW )=1913.084 E(ELEC)=-20967.063 |
| E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=46.662 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 120 ------ stepsize= 0.0000 -----------------------
| Etotal =-16699.243 grad(E)=0.665 E(BOND)=564.704 E(ANGL)=189.423 |
| E(DIHE)=1492.747 E(IMPR)=60.504 E(VDW )=1913.062 E(ELEC)=-20967.038 |
| E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=46.661 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 121 ------ stepsize= 0.0003 -----------------------
| Etotal =-16699.900 grad(E)=0.722 E(BOND)=563.858 E(ANGL)=189.210 |
| E(DIHE)=1492.665 E(IMPR)=60.547 E(VDW )=1914.696 E(ELEC)=-20968.338 |
| E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=46.709 |
| 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= 122 ------ stepsize= 0.0000 -----------------------
| Etotal =-16699.909 grad(E)=0.641 E(BOND)=563.932 E(ANGL)=189.221 |
| E(DIHE)=1492.673 E(IMPR)=60.495 E(VDW )=1914.520 E(ELEC)=-20968.200 |
| E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=46.704 |
| 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= 123 ------ stepsize= 0.0002 -----------------------
| Etotal =-16700.539 grad(E)=0.606 E(BOND)=563.582 E(ANGL)=188.914 |
| E(DIHE)=1492.587 E(IMPR)=60.407 E(VDW )=1915.940 E(ELEC)=-20969.552 |
| E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=46.745 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 124 ------ stepsize= 0.0000 -----------------------
| Etotal =-16700.539 grad(E)=0.614 E(BOND)=563.580 E(ANGL)=188.911 |
| E(DIHE)=1492.586 E(IMPR)=60.410 E(VDW )=1915.960 E(ELEC)=-20969.571 |
| E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=46.745 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 125 ------ stepsize= 0.0002 -----------------------
| Etotal =-16701.099 grad(E)=0.620 E(BOND)=564.199 E(ANGL)=188.939 |
| E(DIHE)=1492.545 E(IMPR)=60.306 E(VDW )=1917.283 E(ELEC)=-20971.950 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=46.760 |
| 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= 126 ------ stepsize= 0.0000 -----------------------
| Etotal =-16701.099 grad(E)=0.605 E(BOND)=564.181 E(ANGL)=188.936 |
| E(DIHE)=1492.546 E(IMPR)=60.300 E(VDW )=1917.251 E(ELEC)=-20971.893 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=46.760 |
| 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= 127 ------ stepsize= 0.0002 -----------------------
| Etotal =-16701.766 grad(E)=0.468 E(BOND)=565.418 E(ANGL)=189.255 |
| E(DIHE)=1492.538 E(IMPR)=60.125 E(VDW )=1918.462 E(ELEC)=-20975.049 |
| E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=46.742 |
| 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= 128 ------ stepsize= 0.0001 -----------------------
| Etotal =-16701.799 grad(E)=0.575 E(BOND)=565.810 E(ANGL)=189.371 |
| E(DIHE)=1492.537 E(IMPR)=60.147 E(VDW )=1918.805 E(ELEC)=-20975.934 |
| E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=46.737 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 129 ------ stepsize= 0.0003 -----------------------
| Etotal =-16702.541 grad(E)=0.538 E(BOND)=566.829 E(ANGL)=189.507 |
| E(DIHE)=1492.611 E(IMPR)=60.052 E(VDW )=1920.195 E(ELEC)=-20979.152 |
| E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=46.680 |
| 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= 130 ------ stepsize= 0.0001 -----------------------
| Etotal =-16702.564 grad(E)=0.639 E(BOND)=567.084 E(ANGL)=189.562 |
| E(DIHE)=1492.627 E(IMPR)=60.089 E(VDW )=1920.490 E(ELEC)=-20979.826 |
| E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=46.668 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 131 ------ stepsize= 0.0003 -----------------------
| Etotal =-16702.958 grad(E)=0.959 E(BOND)=567.631 E(ANGL)=189.415 |
| E(DIHE)=1492.730 E(IMPR)=60.180 E(VDW )=1922.193 E(ELEC)=-20982.473 |
| E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=46.566 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 132 ------ stepsize= -0.0001 -----------------------
| Etotal =-16703.079 grad(E)=0.613 E(BOND)=567.409 E(ANGL)=189.431 |
| E(DIHE)=1492.695 E(IMPR)=59.987 E(VDW )=1921.634 E(ELEC)=-20981.612 |
| E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=46.599 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 133 ------ stepsize= 0.0002 -----------------------
| Etotal =-16703.699 grad(E)=0.437 E(BOND)=567.300 E(ANGL)=189.166 |
| E(DIHE)=1492.638 E(IMPR)=59.950 E(VDW )=1922.680 E(ELEC)=-20982.718 |
| E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=46.522 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 134 ------ stepsize= 0.0001 -----------------------
| Etotal =-16703.761 grad(E)=0.567 E(BOND)=567.317 E(ANGL)=189.092 |
| E(DIHE)=1492.614 E(IMPR)=60.023 E(VDW )=1923.134 E(ELEC)=-20983.190 |
| E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=46.490 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 135 ------ stepsize= 0.0003 -----------------------
| Etotal =-16704.276 grad(E)=0.682 E(BOND)=567.283 E(ANGL)=189.236 |
| E(DIHE)=1492.517 E(IMPR)=60.127 E(VDW )=1924.374 E(ELEC)=-20984.959 |
| E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=46.395 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 136 ------ stepsize= 0.0000 -----------------------
| Etotal =-16704.283 grad(E)=0.611 E(BOND)=567.275 E(ANGL)=189.214 |
| E(DIHE)=1492.526 E(IMPR)=60.079 E(VDW )=1924.248 E(ELEC)=-20984.782 |
| E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=46.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 137 ------ stepsize= 0.0002 -----------------------
| Etotal =-16704.866 grad(E)=0.483 E(BOND)=567.199 E(ANGL)=189.481 |
| E(DIHE)=1492.518 E(IMPR)=60.035 E(VDW )=1925.348 E(ELEC)=-20986.538 |
| E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=46.320 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 138 ------ stepsize= 0.0000 -----------------------
| Etotal =-16704.874 grad(E)=0.541 E(BOND)=567.206 E(ANGL)=189.528 |
| E(DIHE)=1492.517 E(IMPR)=60.066 E(VDW )=1925.495 E(ELEC)=-20986.771 |
| E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=46.309 |
| 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= 139 ------ stepsize= 0.0002 -----------------------
| Etotal =-16705.470 grad(E)=0.403 E(BOND)=566.744 E(ANGL)=189.347 |
| E(DIHE)=1492.587 E(IMPR)=60.162 E(VDW )=1926.456 E(ELEC)=-20987.800 |
| E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=46.240 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 140 ------ stepsize= 0.0001 -----------------------
| Etotal =-16705.522 grad(E)=0.520 E(BOND)=566.615 E(ANGL)=189.307 |
| E(DIHE)=1492.616 E(IMPR)=60.287 E(VDW )=1926.837 E(ELEC)=-20988.201 |
| E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=46.214 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 141 ------ stepsize= 0.0003 -----------------------
| Etotal =-16706.091 grad(E)=0.619 E(BOND)=565.610 E(ANGL)=188.752 |
| E(DIHE)=1492.633 E(IMPR)=60.428 E(VDW )=1927.912 E(ELEC)=-20988.357 |
| E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=46.180 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 142 ------ stepsize= 0.0000 -----------------------
| Etotal =-16706.092 grad(E)=0.591 E(BOND)=565.646 E(ANGL)=188.771 |
| E(DIHE)=1492.632 E(IMPR)=60.410 E(VDW )=1927.865 E(ELEC)=-20988.351 |
| E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=46.181 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 143 ------ stepsize= 0.0003 -----------------------
| Etotal =-16706.464 grad(E)=0.765 E(BOND)=565.030 E(ANGL)=188.419 |
| E(DIHE)=1492.612 E(IMPR)=60.543 E(VDW )=1928.869 E(ELEC)=-20988.856 |
| E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=46.187 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 144 ------ stepsize= -0.0001 -----------------------
| Etotal =-16706.515 grad(E)=0.547 E(BOND)=565.164 E(ANGL)=188.495 |
| E(DIHE)=1492.616 E(IMPR)=60.407 E(VDW )=1928.608 E(ELEC)=-20988.727 |
| E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=46.185 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 145 ------ stepsize= 0.0002 -----------------------
| Etotal =-16707.022 grad(E)=0.402 E(BOND)=565.164 E(ANGL)=188.494 |
| E(DIHE)=1492.597 E(IMPR)=60.293 E(VDW )=1929.269 E(ELEC)=-20989.813 |
| E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=46.211 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 146 ------ stepsize= 0.0001 -----------------------
| Etotal =-16707.119 grad(E)=0.562 E(BOND)=565.242 E(ANGL)=188.541 |
| E(DIHE)=1492.586 E(IMPR)=60.317 E(VDW )=1929.719 E(ELEC)=-20990.539 |
| E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=46.229 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 147 ------ stepsize= 0.0003 -----------------------
| Etotal =-16707.508 grad(E)=0.776 E(BOND)=565.978 E(ANGL)=188.773 |
| E(DIHE)=1492.469 E(IMPR)=60.472 E(VDW )=1930.772 E(ELEC)=-20993.100 |
| E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=46.323 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 148 ------ stepsize= -0.0001 -----------------------
| Etotal =-16707.564 grad(E)=0.553 E(BOND)=565.757 E(ANGL)=188.694 |
| E(DIHE)=1492.499 E(IMPR)=60.323 E(VDW )=1930.492 E(ELEC)=-20992.428 |
| E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=46.298 |
| E(COUP)=0.000 E(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 =-16708.112 grad(E)=0.377 E(BOND)=566.388 E(ANGL)=188.717 |
| E(DIHE)=1492.379 E(IMPR)=60.257 E(VDW )=1931.183 E(ELEC)=-20994.206 |
| E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=46.399 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0001 -----------------------
| Etotal =-16708.156 grad(E)=0.475 E(BOND)=566.677 E(ANGL)=188.758 |
| E(DIHE)=1492.336 E(IMPR)=60.296 E(VDW )=1931.444 E(ELEC)=-20994.865 |
| E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=46.438 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 151 ------ stepsize= 0.0003 -----------------------
| Etotal =-16708.652 grad(E)=0.438 E(BOND)=567.118 E(ANGL)=188.327 |
| E(DIHE)=1492.262 E(IMPR)=60.259 E(VDW )=1932.090 E(ELEC)=-20996.018 |
| E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=46.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 152 ------ stepsize= 0.0000 -----------------------
| Etotal =-16708.661 grad(E)=0.503 E(BOND)=567.208 E(ANGL)=188.271 |
| E(DIHE)=1492.251 E(IMPR)=60.288 E(VDW )=1932.195 E(ELEC)=-20996.202 |
| E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=46.583 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 153 ------ stepsize= 0.0003 -----------------------
| Etotal =-16709.123 grad(E)=0.585 E(BOND)=567.771 E(ANGL)=187.848 |
| E(DIHE)=1492.293 E(IMPR)=60.251 E(VDW )=1932.826 E(ELEC)=-20997.623 |
| E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=46.754 |
| 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= 154 ------ stepsize= 0.0000 -----------------------
| Etotal =-16709.127 grad(E)=0.537 E(BOND)=567.716 E(ANGL)=187.875 |
| E(DIHE)=1492.290 E(IMPR)=60.232 E(VDW )=1932.775 E(ELEC)=-20997.510 |
| E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=46.741 |
| 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= 155 ------ stepsize= 0.0002 -----------------------
| Etotal =-16709.569 grad(E)=0.545 E(BOND)=568.316 E(ANGL)=187.867 |
| E(DIHE)=1492.254 E(IMPR)=60.396 E(VDW )=1933.246 E(ELEC)=-20999.318 |
| E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=46.926 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 156 ------ stepsize= 0.0000 -----------------------
| Etotal =-16709.570 grad(E)=0.518 E(BOND)=568.282 E(ANGL)=187.865 |
| E(DIHE)=1492.255 E(IMPR)=60.375 E(VDW )=1933.223 E(ELEC)=-20999.231 |
| E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=46.917 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 157 ------ stepsize= 0.0002 -----------------------
| Etotal =-16710.047 grad(E)=0.459 E(BOND)=568.570 E(ANGL)=188.279 |
| E(DIHE)=1492.238 E(IMPR)=60.257 E(VDW )=1933.536 E(ELEC)=-21000.742 |
| E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=47.081 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 158 ------ stepsize= 0.0000 -----------------------
| Etotal =-16710.060 grad(E)=0.538 E(BOND)=568.647 E(ANGL)=188.372 |
| E(DIHE)=1492.235 E(IMPR)=60.275 E(VDW )=1933.598 E(ELEC)=-21001.032 |
| E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=47.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 159 ------ stepsize= 0.0003 -----------------------
| Etotal =-16710.411 grad(E)=0.700 E(BOND)=568.292 E(ANGL)=188.658 |
| E(DIHE)=1492.207 E(IMPR)=60.164 E(VDW )=1933.943 E(ELEC)=-21001.665 |
| E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=47.251 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 160 ------ stepsize= -0.0001 -----------------------
| Etotal =-16710.442 grad(E)=0.531 E(BOND)=568.351 E(ANGL)=188.581 |
| E(DIHE)=1492.213 E(IMPR)=60.116 E(VDW )=1933.865 E(ELEC)=-21001.526 |
| E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=47.220 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 161 ------ stepsize= 0.0002 -----------------------
| Etotal =-16710.903 grad(E)=0.358 E(BOND)=567.531 E(ANGL)=188.462 |
| E(DIHE)=1492.198 E(IMPR)=59.932 E(VDW )=1934.109 E(ELEC)=-21001.144 |
| E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=47.258 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 162 ------ stepsize= 0.0001 -----------------------
| Etotal =-16710.931 grad(E)=0.441 E(BOND)=567.306 E(ANGL)=188.447 |
| E(DIHE)=1492.195 E(IMPR)=59.926 E(VDW )=1934.189 E(ELEC)=-21001.021 |
| E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=47.271 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 163 ------ stepsize= 0.0003 -----------------------
| Etotal =-16711.381 grad(E)=0.345 E(BOND)=566.543 E(ANGL)=188.249 |
| E(DIHE)=1492.158 E(IMPR)=59.983 E(VDW )=1934.406 E(ELEC)=-21000.691 |
| E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=47.240 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 164 ------ stepsize= 0.0001 -----------------------
| Etotal =-16711.439 grad(E)=0.469 E(BOND)=566.214 E(ANGL)=188.184 |
| E(DIHE)=1492.140 E(IMPR)=60.074 E(VDW )=1934.521 E(ELEC)=-21000.520 |
| E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=47.224 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 165 ------ stepsize= 0.0004 -----------------------
| Etotal =-16711.784 grad(E)=0.696 E(BOND)=565.979 E(ANGL)=188.507 |
| E(DIHE)=1492.157 E(IMPR)=60.188 E(VDW )=1934.899 E(ELEC)=-21001.394 |
| E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=47.153 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 166 ------ stepsize= -0.0001 -----------------------
| Etotal =-16711.824 grad(E)=0.514 E(BOND)=566.011 E(ANGL)=188.412 |
| E(DIHE)=1492.152 E(IMPR)=60.084 E(VDW )=1934.805 E(ELEC)=-21001.183 |
| E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=47.170 |
| 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= 167 ------ stepsize= 0.0002 -----------------------
| Etotal =-16712.258 grad(E)=0.404 E(BOND)=566.131 E(ANGL)=188.770 |
| E(DIHE)=1492.170 E(IMPR)=60.002 E(VDW )=1935.060 E(ELEC)=-21002.250 |
| E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=47.110 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 168 ------ stepsize= 0.0000 -----------------------
| Etotal =-16712.266 grad(E)=0.457 E(BOND)=566.164 E(ANGL)=188.834 |
| E(DIHE)=1492.173 E(IMPR)=60.019 E(VDW )=1935.099 E(ELEC)=-21002.409 |
| E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=47.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 169 ------ stepsize= 0.0003 -----------------------
| Etotal =-16712.656 grad(E)=0.444 E(BOND)=566.163 E(ANGL)=188.742 |
| E(DIHE)=1492.140 E(IMPR)=60.132 E(VDW )=1935.239 E(ELEC)=-21002.858 |
| E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=47.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 170 ------ stepsize= 0.0000 -----------------------
| Etotal =-16712.661 grad(E)=0.496 E(BOND)=566.174 E(ANGL)=188.738 |
| E(DIHE)=1492.136 E(IMPR)=60.169 E(VDW )=1935.257 E(ELEC)=-21002.913 |
| E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=47.039 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 171 ------ stepsize= 0.0002 -----------------------
| Etotal =-16712.937 grad(E)=0.604 E(BOND)=566.301 E(ANGL)=188.403 |
| E(DIHE)=1492.135 E(IMPR)=60.218 E(VDW )=1935.423 E(ELEC)=-21003.122 |
| E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=46.987 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 172 ------ stepsize= -0.0001 -----------------------
| Etotal =-16712.964 grad(E)=0.450 E(BOND)=566.252 E(ANGL)=188.470 |
| E(DIHE)=1492.135 E(IMPR)=60.149 E(VDW )=1935.383 E(ELEC)=-21003.075 |
| E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=46.999 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 173 ------ stepsize= 0.0002 -----------------------
| Etotal =-16713.287 grad(E)=0.337 E(BOND)=566.553 E(ANGL)=188.207 |
| E(DIHE)=1492.163 E(IMPR)=60.031 E(VDW )=1935.459 E(ELEC)=-21003.404 |
| E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=46.978 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 174 ------ stepsize= 0.0001 -----------------------
| Etotal =-16713.318 grad(E)=0.440 E(BOND)=566.705 E(ANGL)=188.113 |
| E(DIHE)=1492.176 E(IMPR)=60.039 E(VDW )=1935.493 E(ELEC)=-21003.541 |
| E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=46.969 |
| 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= 175 ------ stepsize= 0.0003 -----------------------
| Etotal =-16713.711 grad(E)=0.396 E(BOND)=567.607 E(ANGL)=187.952 |
| E(DIHE)=1492.173 E(IMPR)=60.086 E(VDW )=1935.513 E(ELEC)=-21004.757 |
| E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=46.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 176 ------ stepsize= 0.0001 -----------------------
| Etotal =-16713.721 grad(E)=0.464 E(BOND)=567.797 E(ANGL)=187.933 |
| E(DIHE)=1492.173 E(IMPR)=60.128 E(VDW )=1935.518 E(ELEC)=-21004.988 |
| E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=46.961 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 177 ------ stepsize= 0.0003 -----------------------
| Etotal =-16714.079 grad(E)=0.526 E(BOND)=568.764 E(ANGL)=188.006 |
| E(DIHE)=1492.111 E(IMPR)=60.355 E(VDW )=1935.523 E(ELEC)=-21006.566 |
| E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=46.981 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 178 ------ stepsize= 0.0000 -----------------------
| Etotal =-16714.084 grad(E)=0.471 E(BOND)=568.659 E(ANGL)=187.993 |
| E(DIHE)=1492.117 E(IMPR)=60.309 E(VDW )=1935.522 E(ELEC)=-21006.410 |
| E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=46.979 |
| 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= 179 ------ stepsize= 0.0003 -----------------------
| Etotal =-16714.459 grad(E)=0.401 E(BOND)=568.881 E(ANGL)=188.129 |
| E(DIHE)=1492.131 E(IMPR)=60.160 E(VDW )=1935.503 E(ELEC)=-21006.984 |
| E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=46.999 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 180 ------ stepsize= 0.0000 -----------------------
| Etotal =-16714.460 grad(E)=0.415 E(BOND)=568.893 E(ANGL)=188.136 |
| E(DIHE)=1492.132 E(IMPR)=60.161 E(VDW )=1935.503 E(ELEC)=-21007.005 |
| E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=47.000 |
| 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= 181 ------ stepsize= 0.0003 -----------------------
| Etotal =-16714.796 grad(E)=0.392 E(BOND)=568.282 E(ANGL)=188.002 |
| E(DIHE)=1492.156 E(IMPR)=60.144 E(VDW )=1935.397 E(ELEC)=-21006.498 |
| E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=46.983 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 182 ------ stepsize= 0.0000 -----------------------
| Etotal =-16714.805 grad(E)=0.458 E(BOND)=568.183 E(ANGL)=187.985 |
| E(DIHE)=1492.161 E(IMPR)=60.170 E(VDW )=1935.378 E(ELEC)=-21006.404 |
| E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=46.980 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 183 ------ stepsize= 0.0003 -----------------------
| Etotal =-16715.100 grad(E)=0.548 E(BOND)=567.303 E(ANGL)=187.879 |
| E(DIHE)=1492.179 E(IMPR)=60.316 E(VDW )=1935.225 E(ELEC)=-21005.699 |
| E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=46.927 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 184 ------ stepsize= 0.0000 -----------------------
| Etotal =-16715.107 grad(E)=0.475 E(BOND)=567.405 E(ANGL)=187.887 |
| E(DIHE)=1492.176 E(IMPR)=60.270 E(VDW )=1935.243 E(ELEC)=-21005.788 |
| E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=46.934 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 185 ------ stepsize= 0.0002 -----------------------
| Etotal =-16715.449 grad(E)=0.367 E(BOND)=566.759 E(ANGL)=188.102 |
| E(DIHE)=1492.181 E(IMPR)=60.314 E(VDW )=1935.072 E(ELEC)=-21005.512 |
| E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=46.875 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 186 ------ stepsize= 0.0000 -----------------------
| Etotal =-16715.455 grad(E)=0.416 E(BOND)=566.671 E(ANGL)=188.142 |
| E(DIHE)=1492.182 E(IMPR)=60.346 E(VDW )=1935.046 E(ELEC)=-21005.469 |
| E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=46.866 |
| 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= 187 ------ stepsize= 0.0002 -----------------------
| Etotal =-16715.776 grad(E)=0.323 E(BOND)=566.342 E(ANGL)=188.632 |
| E(DIHE)=1492.142 E(IMPR)=60.256 E(VDW )=1934.817 E(ELEC)=-21005.510 |
| E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=46.827 |
| 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= 188 ------ stepsize= 0.0001 -----------------------
| Etotal =-16715.788 grad(E)=0.386 E(BOND)=566.283 E(ANGL)=188.757 |
| E(DIHE)=1492.133 E(IMPR)=60.265 E(VDW )=1934.764 E(ELEC)=-21005.519 |
| E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=46.818 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 189 ------ stepsize= 0.0003 -----------------------
| Etotal =-16716.068 grad(E)=0.462 E(BOND)=565.917 E(ANGL)=188.717 |
| E(DIHE)=1492.058 E(IMPR)=60.392 E(VDW )=1934.510 E(ELEC)=-21005.182 |
| E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=46.804 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 190 ------ stepsize= 0.0000 -----------------------
| Etotal =-16716.068 grad(E)=0.453 E(BOND)=565.923 E(ANGL)=188.717 |
| E(DIHE)=1492.059 E(IMPR)=60.387 E(VDW )=1934.514 E(ELEC)=-21005.188 |
| E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=46.804 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 191 ------ stepsize= 0.0002 -----------------------
| Etotal =-16716.363 grad(E)=0.376 E(BOND)=565.595 E(ANGL)=188.445 |
| E(DIHE)=1492.022 E(IMPR)=60.445 E(VDW )=1934.295 E(ELEC)=-21004.728 |
| E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=46.808 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 192 ------ stepsize= 0.0000 -----------------------
| Etotal =-16716.364 grad(E)=0.397 E(BOND)=565.579 E(ANGL)=188.432 |
| E(DIHE)=1492.020 E(IMPR)=60.457 E(VDW )=1934.283 E(ELEC)=-21004.701 |
| E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=46.808 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 193 ------ stepsize= 0.0002 -----------------------
| Etotal =-16716.651 grad(E)=0.363 E(BOND)=565.526 E(ANGL)=188.382 |
| E(DIHE)=1491.995 E(IMPR)=60.395 E(VDW )=1934.152 E(ELEC)=-21004.686 |
| E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=46.819 |
| 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= 194 ------ stepsize= 0.0001 -----------------------
| Etotal =-16716.671 grad(E)=0.469 E(BOND)=565.527 E(ANGL)=188.378 |
| E(DIHE)=1491.987 E(IMPR)=60.416 E(VDW )=1934.108 E(ELEC)=-21004.680 |
| E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=46.823 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 195 ------ stepsize= 0.0002 -----------------------
| Etotal =-16716.946 grad(E)=0.436 E(BOND)=565.981 E(ANGL)=188.661 |
| E(DIHE)=1492.027 E(IMPR)=60.169 E(VDW )=1933.920 E(ELEC)=-21005.289 |
| E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=46.821 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 196 ------ stepsize= 0.0000 -----------------------
| Etotal =-16716.949 grad(E)=0.392 E(BOND)=565.932 E(ANGL)=188.630 |
| E(DIHE)=1492.023 E(IMPR)=60.176 E(VDW )=1933.937 E(ELEC)=-21005.231 |
| E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=46.821 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 197 ------ stepsize= 0.0002 -----------------------
| Etotal =-16717.232 grad(E)=0.280 E(BOND)=566.498 E(ANGL)=188.707 |
| E(DIHE)=1492.050 E(IMPR)=60.152 E(VDW )=1933.816 E(ELEC)=-21006.006 |
| E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=46.801 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 198 ------ stepsize= 0.0002 -----------------------
| Etotal =-16717.299 grad(E)=0.394 E(BOND)=566.992 E(ANGL)=188.795 |
| E(DIHE)=1492.073 E(IMPR)=60.203 E(VDW )=1933.724 E(ELEC)=-21006.612 |
| E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=46.785 |
| 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= 199 ------ stepsize= 0.0003 -----------------------
| Etotal =-16717.597 grad(E)=0.478 E(BOND)=567.703 E(ANGL)=188.437 |
| E(DIHE)=1492.176 E(IMPR)=60.270 E(VDW )=1933.536 E(ELEC)=-21007.226 |
| E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=46.747 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0000 -----------------------
| Etotal =-16717.604 grad(E)=0.413 E(BOND)=567.600 E(ANGL)=188.477 |
| E(DIHE)=1492.162 E(IMPR)=60.236 E(VDW )=1933.560 E(ELEC)=-21007.147 |
| E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=46.752 |
| 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 |
-------------------------------------------------------------------------------
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. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe = $violations)
EVALUATE: symbol $V_NOE set to 0.000000E+00 (real)
X-PLOR> print threshold=0.5 noe
NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.5 = $violations)
EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.4 noe
NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.4 = $violations)
EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.3 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.642 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.342 E(NOE)= 5.851
NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.3 = $violations)
EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real)
X-PLOR> print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 144 ==========
set-i-atoms
21 CYS HB2
set-j-atoms
34 HIS HE1
R<average>= 4.012 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.282 E(NOE)= 3.990
========== spectrum 1 restraint 152 ==========
set-i-atoms
31 LEU HG
set-j-atoms
32 LYS HN
R<average>= 4.562 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.212 E(NOE)= 2.256
========== spectrum 1 restraint 288 ==========
set-i-atoms
54 GLN HA
set-j-atoms
55 GLU HN
R<average>= 3.222 NOE= 0.00 (- 0.00/+ 2.93) Delta= -0.292 E(NOE)= 4.266
========== spectrum 1 restraint 508 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG2
R<average>= 3.890 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.220 E(NOE)= 2.415
========== spectrum 1 restraint 518 ==========
set-i-atoms
31 LEU HG
set-j-atoms
35 PHE HZ
R<average>= 3.756 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.276 E(NOE)= 3.797
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.642 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.342 E(NOE)= 5.851
NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.2 = $violations)
EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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 5 ==========
set-i-atoms
29 THR HA
set-j-atoms
29 THR HB
R<average>= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.705
========== spectrum 1 restraint 22 ==========
set-i-atoms
44 LEU HN
set-j-atoms
44 LEU HB1
R<average>= 3.461 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.131 E(NOE)= 0.864
========== spectrum 1 restraint 42 ==========
set-i-atoms
33 THR HA
set-j-atoms
33 THR HB
R<average>= 2.991 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.161 E(NOE)= 1.294
========== spectrum 1 restraint 64 ==========
set-i-atoms
30 ASN HN
set-j-atoms
30 ASN HB1
R<average>= 3.425 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.155 E(NOE)= 1.207
========== spectrum 1 restraint 74 ==========
set-i-atoms
47 LEU HA
set-j-atoms
47 LEU HB1
R<average>= 2.968 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.168 E(NOE)= 1.405
========== spectrum 1 restraint 82 ==========
set-i-atoms
40 HIS HA
set-j-atoms
43 ARG HN
R<average>= 3.278 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.138 E(NOE)= 0.954
========== spectrum 1 restraint 109 ==========
set-i-atoms
19 LEU HB1
set-j-atoms
19 LEU HG
R<average>= 2.964 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.134 E(NOE)= 0.894
========== spectrum 1 restraint 144 ==========
set-i-atoms
21 CYS HB2
set-j-atoms
34 HIS HE1
R<average>= 4.012 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.282 E(NOE)= 3.990
========== spectrum 1 restraint 152 ==========
set-i-atoms
31 LEU HG
set-j-atoms
32 LYS HN
R<average>= 4.562 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.212 E(NOE)= 2.256
========== spectrum 1 restraint 185 ==========
set-i-atoms
18 CYS HB1
set-j-atoms
31 LEU HG
R<average>= 5.519 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.179 E(NOE)= 1.595
========== spectrum 1 restraint 208 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG1
R<average>= 3.792 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.122 E(NOE)= 0.742
========== spectrum 1 restraint 283 ==========
set-i-atoms
53 SER HN
set-j-atoms
54 GLN HN
R<average>= 4.246 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.176 E(NOE)= 1.551
========== spectrum 1 restraint 288 ==========
set-i-atoms
54 GLN HA
set-j-atoms
55 GLU HN
R<average>= 3.222 NOE= 0.00 (- 0.00/+ 2.93) Delta= -0.292 E(NOE)= 4.266
========== spectrum 1 restraint 289 ==========
set-i-atoms
55 GLU HN
set-j-atoms
56 GLU HN
R<average>= 3.396 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.126 E(NOE)= 0.788
========== spectrum 1 restraint 299 ==========
set-i-atoms
39 ASP HN
set-j-atoms
39 ASP HB1
R<average>= 3.460 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.160 E(NOE)= 1.280
========== spectrum 1 restraint 318 ==========
set-i-atoms
26 ILE HN
set-j-atoms
26 ILE HB
R<average>= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.777
========== spectrum 1 restraint 336 ==========
set-i-atoms
49 VAL HN
set-j-atoms
49 VAL HB
R<average>= 3.489 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.159 E(NOE)= 1.259
========== spectrum 1 restraint 386 ==========
set-i-atoms
24 TYR HN
set-j-atoms
24 TYR HB1
R<average>= 3.494 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.164 E(NOE)= 1.338
========== spectrum 1 restraint 508 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG2
R<average>= 3.890 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.220 E(NOE)= 2.415
========== spectrum 1 restraint 518 ==========
set-i-atoms
31 LEU HG
set-j-atoms
35 PHE HZ
R<average>= 3.756 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.276 E(NOE)= 3.797
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.642 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.342 E(NOE)= 5.851
========== spectrum 1 restraint 742 ==========
set-i-atoms
42 LYS HG1
42 LYS HG2
set-j-atoms
44 LEU HN
R<average>= 4.779 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.109 E(NOE)= 0.599
NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 22 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 22 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.1 = $violations)
EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real)
X-PLOR> evaluate ($rms_noe = $result)
EVALUATE: symbol $RMS_NOE set to 0.343382E-01 (real)
X-PLOR>
X-PLOR> print threshold=$accept.cdih cdih
Total number of dihedral angle restraints= 46
overall scale = 200.0000
Number of dihedral angle restraints= 46
Number of violations greater than 5.000: 0
RMS deviation= 0.519
X-PLOR> evaluate ($rms_cdih=$result)
EVALUATE: symbol $RMS_CDIH set to 0.519398 (real)
X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 21 CB | 21 SG ) 1.741 1.808 -0.067 1.115 250.000
( 24 N | 24 CA ) 1.406 1.458 -0.052 0.675 250.000
( 40 CG | 40 CD2 ) 1.301 1.354 -0.053 0.705 250.000
( 53 N | 53 CA ) 1.396 1.458 -0.062 0.974 250.000
( 54 C | 55 N ) 1.260 1.329 -0.069 1.180 250.000
( 66 C | 67 N ) 1.262 1.329 -0.067 1.137 250.000
( 68 ZN1 | 34 NE2 ) 1.928 2.000 -0.072 1.279 250.000
( 68 ZN1 | 40 NE2 ) 1.933 2.000 -0.067 1.137 250.000
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 8
RMS deviation= 0.020
X-PLOR> evaluate ($rms_bonds=$result)
EVALUATE: symbol $RMS_BONDS set to 0.200858E-01 (real)
X-PLOR> evaluate ($v_bonds = $violations)
EVALUATE: symbol $V_BONDS set to 8.00000 (real)
X-PLOR> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 17 HH11| 17 NH1 | 17 HH12) 114.669 120.002 -5.333 0.433 50.000
( 21 CA | 21 CB | 21 HB2 ) 120.303 109.283 11.019 1.849 50.000
( 24 HN | 24 N | 24 CA ) 113.693 119.237 -5.544 0.468 50.000
( 29 CB | 29 OG1 | 29 HG1 ) 102.914 109.500 -6.586 0.661 50.000
( 34 ND1 | 34 CE1 | 34 HE1 ) 133.411 125.838 7.572 0.873 50.000
( 34 HE1 | 34 CE1 | 34 NE2 ) 117.421 125.838 -8.417 1.079 50.000
( 36 HH11| 36 NH1 | 36 HH12) 114.365 120.002 -5.637 0.484 50.000
( 36 HH21| 36 NH2 | 36 HH22) 114.832 120.002 -5.170 0.407 50.000
( 40 HB2 | 40 CB | 40 CG ) 98.865 108.120 -9.254 1.304 50.000
( 40 CG | 40 CD2 | 40 HD2 ) 119.781 126.403 -6.622 0.668 50.000
( 40 HD2 | 40 CD2 | 40 NE2 ) 133.973 126.436 7.537 0.865 50.000
( 41 CB | 41 CG | 41 HG2 ) 114.214 108.724 5.490 0.459 50.000
( 41 HG1 | 41 CG | 41 HG2 ) 101.175 109.407 -8.232 1.032 50.000
( 41 HG2 | 41 CG | 41 CD ) 115.077 108.724 6.353 0.615 50.000
( 47 CA | 47 CB | 47 HB1 ) 102.442 109.283 -6.841 0.713 50.000
( 54 HA | 54 CA | 54 C ) 102.669 108.991 -6.323 0.609 50.000
( 54 CB | 54 CA | 54 C ) 115.546 110.109 5.436 2.250 250.000
( 55 HN | 55 N | 55 CA ) 127.110 119.237 7.874 0.944 50.000
( 54 C | 55 N | 55 HN ) 110.652 119.249 -8.597 1.126 50.000
( 55 C | 56 N | 56 HN ) 112.979 119.249 -6.270 0.599 50.000
( 59 HH21| 59 NH2 | 59 HH22) 114.631 120.002 -5.371 0.439 50.000
( 66 C | 67 N | 67 HN ) 112.602 119.249 -6.646 0.673 50.000
( 21 SG | 68 ZN1 | 40 NE2 ) 100.557 111.000 -10.443 8.306 250.000
( 34 NE2 | 68 ZN1 | 40 NE2 ) 105.694 111.800 -6.106 2.840 250.000
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 24
RMS deviation= 1.226
X-PLOR> evaluate ($rms_angles=$result)
EVALUATE: symbol $RMS_ANGLES set to 1.22605 (real)
X-PLOR> evaluate ($v_angles = $violations)
EVALUATE: symbol $V_ANGLES set to 24.0000 (real)
X-PLOR> print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 17 CA | 17 C | 18 N | 18 CA ) 171.800 180.000 8.200 2.048 100.000 0
( 32 CA | 32 C | 33 N | 33 CA ) 174.937 180.000 5.063 0.781 100.000 0
( 36 CA | 36 C | 37 N | 37 CA ) 172.932 180.000 7.068 1.522 100.000 0
( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.227 -0.024 10.204 9.515 300.000 0
( 41 CA | 41 C | 42 N | 42 CA ) 170.354 180.000 9.646 2.834 100.000 0
( 49 CA | 49 C | 50 N | 50 CA ) 170.952 180.000 9.048 2.494 100.000 0
( 50 CA | 50 C | 51 N | 51 CA ) 173.681 180.000 6.319 1.216 100.000 0
( 53 CA | 53 C | 54 N | 54 CA ) -173.209 180.000 -6.791 1.405 100.000 0
( 57 CA | 57 C | 58 N | 58 CA ) 174.759 180.000 5.241 0.837 100.000 0
( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.852 180.000 6.148 3.454 300.000 0
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 10
RMS deviation= 1.435
X-PLOR> evaluate ($rms_impropers=$result)
EVALUATE: symbol $RMS_IMPROPERS set to 1.43467 (real)
X-PLOR> evaluate ($v_impropers = $violations)
EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real)
X-PLOR>
X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR>
X-PLOR> if ($accept = 0 ) then
NEXTCD: condition evaluated as true
X-PLOR> evaluate ( $label = "ACCEPTED" )
EVALUATE: symbol $LABEL set to "ACCEPTED" (string)
X-PLOR> exit main
X-PLOR> else
X-PLOR> evaluate ( $label = "NOT ACCEPTED" )
X-PLOR> evaluate ( $count = $count + 1 )
X-PLOR> end if
X-PLOR>
X-PLOR>end loop main
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*}
X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>constraints interaction
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 1042 atoms have been selected out of 4339
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 1042 atoms have been selected out of 4339
CONS>end
X-PLOR>
X-PLOR>energy end
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 5815 exclusions, 2702 interactions(1-4) and 3113 GB exclusions
NBONDS: found 74492 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-1899.868 grad(E)=2.552 E(BOND)=35.542 E(ANGL)=145.358 |
| E(DIHE)=298.432 E(IMPR)=60.236 E(VDW )=-181.056 E(ELEC)=-2305.888 |
| E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=46.752 |
| 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 |
-------------------------------------------------------------------------------
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: 1042 atoms have been selected out of 4339
ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_1.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= 4339 current= 0
HEAP: maximum use= 2302592 current use= 822672
X-PLOR: total CPU time= 734.6700 s
X-PLOR: entry time at 23:04:28 23-Mar-05
X-PLOR: exit time at 23:16:53 23-Mar-05