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 23:05:24
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_12.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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_12.pd"
COOR>REMARK Structure ACCEPTED
COOR>REMARK E-overall: 7752.23
COOR>REMARK E-NOE_restraints: 21.7528
COOR>REMARK E-CDIH_restraints: 0.966106
COOR>REMARK E-COUP_restraints: 0
COOR>REMARK E-SANI_restraints: 0
COOR>REMARK E-VEAN_restraints: 0
COOR>REMARK RMS-NOE_restraints: 2.342263E-02
COOR>REMARK RMS-CDIH_restraints: 0.587139
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 1 2 8
COOR>REMARK CDIH Acceptance criterium: 5
COOR>REMARK CDIH violations > 5: 0
COOR>REMARK COUP Acceptance criterium: 1
COOR>REMARK COUP violations > 1: 0
COOR>REMARK SANI Acceptance criterium: 0
COOR>REMARK SANI violations > 0: 0
COOR>REMARK VEAN Acceptance criterium: 5
COOR>REMARK VEAN violations > 5: 0
COOR>REMARK DATE:23-Mar-05 23:02:14 created by user:
COOR>ATOM 1 HA ASP 1 1.718 0.811 -1.861 1.00 0.00
COOR>ATOM 2 CB ASP 1 3.572 0.165 -0.987 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($dyncount))
X-PLOR>
X-PLOR>!--------------------------------------------------
X-PLOR>! read in the same box of water several times, and move it around
X-PLOR>! so as to cover all the space around the site of interest.
X-PLOR>! take into account box offset
X-PLOR>
X-PLOR>vector show max (x) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 8.365000
X-PLOR>evaluate ($xmax = $result)
X-PLOR>vector show min (x) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -26.621000
X-PLOR>evaluate ($xmin = $result)
X-PLOR>
X-PLOR>vector show max (y) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 27.784000
X-PLOR>evaluate ($ymax = $result)
X-PLOR>vector show min (y) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -25.260000
X-PLOR>evaluate ($ymin = $result)
X-PLOR>
X-PLOR>vector show max (z) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 0.612000
X-PLOR>evaluate ($zmax = $result)
X-PLOR>vector show min (z) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -57.189000
X-PLOR>evaluate ($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= 1048(MAXA= 36000) NBOND= 1061(MAXB= 36000)
NTHETA= 1911(MAXT= 36000) NGRP= 72(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= 1696(MAXA= 36000) NBOND= 1493(MAXB= 36000)
NTHETA= 2127(MAXT= 36000) NGRP= 288(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= 1153(MAXA= 36000) NBOND= 1131(MAXB= 36000)
NTHETA= 1946(MAXT= 36000) NGRP= 107(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= 1801(MAXA= 36000) NBOND= 1563(MAXB= 36000)
NTHETA= 2162(MAXT= 36000) NGRP= 323(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= 1267(MAXA= 36000) NBOND= 1207(MAXB= 36000)
NTHETA= 1984(MAXT= 36000) NGRP= 145(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= 1915(MAXA= 36000) NBOND= 1639(MAXB= 36000)
NTHETA= 2200(MAXT= 36000) NGRP= 361(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= 1279(MAXA= 36000) NBOND= 1215(MAXB= 36000)
NTHETA= 1988(MAXT= 36000) NGRP= 149(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= 1927(MAXA= 36000) NBOND= 1647(MAXB= 36000)
NTHETA= 2204(MAXT= 36000) NGRP= 365(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= 1279(MAXA= 36000) NBOND= 1215(MAXB= 36000)
NTHETA= 1988(MAXT= 36000) NGRP= 149(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= 1927(MAXA= 36000) NBOND= 1647(MAXB= 36000)
NTHETA= 2204(MAXT= 36000) NGRP= 365(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= 1387(MAXA= 36000) NBOND= 1287(MAXB= 36000)
NTHETA= 2024(MAXT= 36000) NGRP= 185(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= 2035(MAXA= 36000) NBOND= 1719(MAXB= 36000)
NTHETA= 2240(MAXT= 36000) NGRP= 401(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= 1576(MAXA= 36000) NBOND= 1413(MAXB= 36000)
NTHETA= 2087(MAXT= 36000) NGRP= 248(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= 2224(MAXA= 36000) NBOND= 1845(MAXB= 36000)
NTHETA= 2303(MAXT= 36000) NGRP= 464(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= 1762(MAXA= 36000) NBOND= 1537(MAXB= 36000)
NTHETA= 2149(MAXT= 36000) NGRP= 310(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= 2410(MAXA= 36000) NBOND= 1969(MAXB= 36000)
NTHETA= 2365(MAXT= 36000) NGRP= 526(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= 1816(MAXA= 36000) NBOND= 1573(MAXB= 36000)
NTHETA= 2167(MAXT= 36000) NGRP= 328(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= 2464(MAXA= 36000) NBOND= 2005(MAXB= 36000)
NTHETA= 2383(MAXT= 36000) NGRP= 544(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= 1816(MAXA= 36000) NBOND= 1573(MAXB= 36000)
NTHETA= 2167(MAXT= 36000) NGRP= 328(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= 2464(MAXA= 36000) NBOND= 2005(MAXB= 36000)
NTHETA= 2383(MAXT= 36000) NGRP= 544(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2548(MAXA= 36000) NBOND= 2061(MAXB= 36000)
NTHETA= 2411(MAXT= 36000) NGRP= 572(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= 1942(MAXA= 36000) NBOND= 1657(MAXB= 36000)
NTHETA= 2209(MAXT= 36000) NGRP= 370(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= 2590(MAXA= 36000) NBOND= 2089(MAXB= 36000)
NTHETA= 2425(MAXT= 36000) NGRP= 586(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= 1942(MAXA= 36000) NBOND= 1657(MAXB= 36000)
NTHETA= 2209(MAXT= 36000) NGRP= 370(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= 2590(MAXA= 36000) NBOND= 2089(MAXB= 36000)
NTHETA= 2425(MAXT= 36000) NGRP= 586(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= 1942(MAXA= 36000) NBOND= 1657(MAXB= 36000)
NTHETA= 2209(MAXT= 36000) NGRP= 370(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= 2590(MAXA= 36000) NBOND= 2089(MAXB= 36000)
NTHETA= 2425(MAXT= 36000) NGRP= 586(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= 1942(MAXA= 36000) NBOND= 1657(MAXB= 36000)
NTHETA= 2209(MAXT= 36000) NGRP= 370(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= 2590(MAXA= 36000) NBOND= 2089(MAXB= 36000)
NTHETA= 2425(MAXT= 36000) NGRP= 586(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2623(MAXA= 36000) NBOND= 2111(MAXB= 36000)
NTHETA= 2436(MAXT= 36000) NGRP= 597(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= 1984(MAXA= 36000) NBOND= 1685(MAXB= 36000)
NTHETA= 2223(MAXT= 36000) NGRP= 384(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= 2632(MAXA= 36000) NBOND= 2117(MAXB= 36000)
NTHETA= 2439(MAXT= 36000) NGRP= 600(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= 1984(MAXA= 36000) NBOND= 1685(MAXB= 36000)
NTHETA= 2223(MAXT= 36000) NGRP= 384(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= 2632(MAXA= 36000) NBOND= 2117(MAXB= 36000)
NTHETA= 2439(MAXT= 36000) NGRP= 600(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= 1984(MAXA= 36000) NBOND= 1685(MAXB= 36000)
NTHETA= 2223(MAXT= 36000) NGRP= 384(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= 2632(MAXA= 36000) NBOND= 2117(MAXB= 36000)
NTHETA= 2439(MAXT= 36000) NGRP= 600(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= 1984(MAXA= 36000) NBOND= 1685(MAXB= 36000)
NTHETA= 2223(MAXT= 36000) NGRP= 384(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= 2632(MAXA= 36000) NBOND= 2117(MAXB= 36000)
NTHETA= 2439(MAXT= 36000) NGRP= 600(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= 1996(MAXA= 36000) NBOND= 1693(MAXB= 36000)
NTHETA= 2227(MAXT= 36000) NGRP= 388(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= 2644(MAXA= 36000) NBOND= 2125(MAXB= 36000)
NTHETA= 2443(MAXT= 36000) NGRP= 604(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= 2110(MAXA= 36000) NBOND= 1769(MAXB= 36000)
NTHETA= 2265(MAXT= 36000) NGRP= 426(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= 2758(MAXA= 36000) NBOND= 2201(MAXB= 36000)
NTHETA= 2481(MAXT= 36000) NGRP= 642(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= 2260(MAXA= 36000) NBOND= 1869(MAXB= 36000)
NTHETA= 2315(MAXT= 36000) NGRP= 476(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= 2908(MAXA= 36000) NBOND= 2301(MAXB= 36000)
NTHETA= 2531(MAXT= 36000) NGRP= 692(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= 2278(MAXA= 36000) NBOND= 1881(MAXB= 36000)
NTHETA= 2321(MAXT= 36000) NGRP= 482(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= 2926(MAXA= 36000) NBOND= 2313(MAXB= 36000)
NTHETA= 2537(MAXT= 36000) NGRP= 698(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= 2278(MAXA= 36000) NBOND= 1881(MAXB= 36000)
NTHETA= 2321(MAXT= 36000) NGRP= 482(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= 2926(MAXA= 36000) NBOND= 2313(MAXB= 36000)
NTHETA= 2537(MAXT= 36000) NGRP= 698(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= 2431(MAXA= 36000) NBOND= 1983(MAXB= 36000)
NTHETA= 2372(MAXT= 36000) NGRP= 533(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= 3079(MAXA= 36000) NBOND= 2415(MAXB= 36000)
NTHETA= 2588(MAXT= 36000) NGRP= 749(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= 2692(MAXA= 36000) NBOND= 2157(MAXB= 36000)
NTHETA= 2459(MAXT= 36000) NGRP= 620(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= 3340(MAXA= 36000) NBOND= 2589(MAXB= 36000)
NTHETA= 2675(MAXT= 36000) NGRP= 836(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= 2809(MAXA= 36000) NBOND= 2235(MAXB= 36000)
NTHETA= 2498(MAXT= 36000) NGRP= 659(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= 3457(MAXA= 36000) NBOND= 2667(MAXB= 36000)
NTHETA= 2714(MAXT= 36000) NGRP= 875(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= 3025(MAXA= 36000) NBOND= 2379(MAXB= 36000)
NTHETA= 2570(MAXT= 36000) NGRP= 731(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= 3673(MAXA= 36000) NBOND= 2811(MAXB= 36000)
NTHETA= 2786(MAXT= 36000) NGRP= 947(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= 3025(MAXA= 36000) NBOND= 2379(MAXB= 36000)
NTHETA= 2570(MAXT= 36000) NGRP= 731(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= 3673(MAXA= 36000) NBOND= 2811(MAXB= 36000)
NTHETA= 2786(MAXT= 36000) NGRP= 947(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= 3265(MAXA= 36000) NBOND= 2539(MAXB= 36000)
NTHETA= 2650(MAXT= 36000) NGRP= 811(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= 3913(MAXA= 36000) NBOND= 2971(MAXB= 36000)
NTHETA= 2866(MAXT= 36000) NGRP= 1027(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= 3421(MAXA= 36000) NBOND= 2643(MAXB= 36000)
NTHETA= 2702(MAXT= 36000) NGRP= 863(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= 4069(MAXA= 36000) NBOND= 3075(MAXB= 36000)
NTHETA= 2918(MAXT= 36000) NGRP= 1079(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= 3559(MAXA= 36000) NBOND= 2735(MAXB= 36000)
NTHETA= 2748(MAXT= 36000) NGRP= 909(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= 4207(MAXA= 36000) NBOND= 3167(MAXB= 36000)
NTHETA= 2964(MAXT= 36000) NGRP= 1125(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= 3610(MAXA= 36000) NBOND= 2769(MAXB= 36000)
NTHETA= 2765(MAXT= 36000) NGRP= 926(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= 4258(MAXA= 36000) NBOND= 3201(MAXB= 36000)
NTHETA= 2981(MAXT= 36000) NGRP= 1142(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= 3610(MAXA= 36000) NBOND= 2769(MAXB= 36000)
NTHETA= 2765(MAXT= 36000) NGRP= 926(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= 4258(MAXA= 36000) NBOND= 3201(MAXB= 36000)
NTHETA= 2981(MAXT= 36000) NGRP= 1142(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= 3793(MAXA= 36000) NBOND= 2891(MAXB= 36000)
NTHETA= 2826(MAXT= 36000) NGRP= 987(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= 4441(MAXA= 36000) NBOND= 3323(MAXB= 36000)
NTHETA= 3042(MAXT= 36000) NGRP= 1203(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= 3847(MAXA= 36000) NBOND= 2927(MAXB= 36000)
NTHETA= 2844(MAXT= 36000) NGRP= 1005(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= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000)
NTHETA= 3060(MAXT= 36000) NGRP= 1221(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= 3847(MAXA= 36000) NBOND= 2927(MAXB= 36000)
NTHETA= 2844(MAXT= 36000) NGRP= 1005(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= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000)
NTHETA= 3060(MAXT= 36000) NGRP= 1221(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= 3847(MAXA= 36000) NBOND= 2927(MAXB= 36000)
NTHETA= 2844(MAXT= 36000) NGRP= 1005(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= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000)
NTHETA= 3060(MAXT= 36000) NGRP= 1221(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= 3847(MAXA= 36000) NBOND= 2927(MAXB= 36000)
NTHETA= 2844(MAXT= 36000) NGRP= 1005(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= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000)
NTHETA= 3060(MAXT= 36000) NGRP= 1221(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= 3847(MAXA= 36000) NBOND= 2927(MAXB= 36000)
NTHETA= 2844(MAXT= 36000) NGRP= 1005(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= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000)
NTHETA= 3060(MAXT= 36000) NGRP= 1221(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= 3847(MAXA= 36000) NBOND= 2927(MAXB= 36000)
NTHETA= 2844(MAXT= 36000) NGRP= 1005(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= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000)
NTHETA= 3060(MAXT= 36000) NGRP= 1221(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= 3853(MAXA= 36000) NBOND= 2931(MAXB= 36000)
NTHETA= 2846(MAXT= 36000) NGRP= 1007(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= 4501(MAXA= 36000) NBOND= 3363(MAXB= 36000)
NTHETA= 3062(MAXT= 36000) NGRP= 1223(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= 3856(MAXA= 36000) NBOND= 2933(MAXB= 36000)
NTHETA= 2847(MAXT= 36000) NGRP= 1008(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= 4504(MAXA= 36000) NBOND= 3365(MAXB= 36000)
NTHETA= 3063(MAXT= 36000) NGRP= 1224(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= 3856(MAXA= 36000) NBOND= 2933(MAXB= 36000)
NTHETA= 2847(MAXT= 36000) NGRP= 1008(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= 4504(MAXA= 36000) NBOND= 3365(MAXB= 36000)
NTHETA= 3063(MAXT= 36000) NGRP= 1224(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= 3856(MAXA= 36000) NBOND= 2933(MAXB= 36000)
NTHETA= 2847(MAXT= 36000) NGRP= 1008(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= 4504(MAXA= 36000) NBOND= 3365(MAXB= 36000)
NTHETA= 3063(MAXT= 36000) NGRP= 1224(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= 3865(MAXA= 36000) NBOND= 2939(MAXB= 36000)
NTHETA= 2850(MAXT= 36000) NGRP= 1011(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= 4513(MAXA= 36000) NBOND= 3371(MAXB= 36000)
NTHETA= 3066(MAXT= 36000) NGRP= 1227(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= 4045(MAXA= 36000) NBOND= 3059(MAXB= 36000)
NTHETA= 2910(MAXT= 36000) NGRP= 1071(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= 4693(MAXA= 36000) NBOND= 3491(MAXB= 36000)
NTHETA= 3126(MAXT= 36000) NGRP= 1287(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= 4222(MAXA= 36000) NBOND= 3177(MAXB= 36000)
NTHETA= 2969(MAXT= 36000) NGRP= 1130(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= 4870(MAXA= 36000) NBOND= 3609(MAXB= 36000)
NTHETA= 3185(MAXT= 36000) NGRP= 1346(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= 4222(MAXA= 36000) NBOND= 3177(MAXB= 36000)
NTHETA= 2969(MAXT= 36000) NGRP= 1130(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= 4870(MAXA= 36000) NBOND= 3609(MAXB= 36000)
NTHETA= 3185(MAXT= 36000) NGRP= 1346(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= 4222(MAXA= 36000) NBOND= 3177(MAXB= 36000)
NTHETA= 2969(MAXT= 36000) NGRP= 1130(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= 4870(MAXA= 36000) NBOND= 3609(MAXB= 36000)
NTHETA= 3185(MAXT= 36000) NGRP= 1346(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= 4222(MAXA= 36000) NBOND= 3177(MAXB= 36000)
NTHETA= 2969(MAXT= 36000) NGRP= 1130(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= 4870(MAXA= 36000) NBOND= 3609(MAXB= 36000)
NTHETA= 3185(MAXT= 36000) NGRP= 1346(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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= 5038(MAXA= 36000) NBOND= 3721(MAXB= 36000)
NTHETA= 3241(MAXT= 36000) NGRP= 1402(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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= 5038(MAXA= 36000) NBOND= 3721(MAXB= 36000)
NTHETA= 3241(MAXT= 36000) NGRP= 1402(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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= 5038(MAXA= 36000) NBOND= 3721(MAXB= 36000)
NTHETA= 3241(MAXT= 36000) NGRP= 1402(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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= 5038(MAXA= 36000) NBOND= 3721(MAXB= 36000)
NTHETA= 3241(MAXT= 36000) NGRP= 1402(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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= 5038(MAXA= 36000) NBOND= 3721(MAXB= 36000)
NTHETA= 3241(MAXT= 36000) NGRP= 1402(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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= 5038(MAXA= 36000) NBOND= 3721(MAXB= 36000)
NTHETA= 3241(MAXT= 36000) NGRP= 1402(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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= 4390(MAXA= 36000) NBOND= 3289(MAXB= 36000)
NTHETA= 3025(MAXT= 36000) NGRP= 1186(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 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 0 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 0 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 0 atoms have been selected out of 4390
%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 4390
SELRPN: 0 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 0 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 0 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 0 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 2 atoms have been selected out of 4390
%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 4390
SELRPN: 2 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 1 atoms have been selected out of 4390
%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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 3 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
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 4390
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -74 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 134 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -32 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -30 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 22 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 23 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -128 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 23 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 156 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 24 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 24 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 145 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -122 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 26 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 159 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 28 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -38 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -33 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 37 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -36 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -46 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -35 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4390
force-constant= 1 -74 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4390
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 4390
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 $ACCEPT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant
X-PLOR> parameter
PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN
SELRPN: 3348 atoms have been selected out of 4390
SELRPN: 3348 atoms have been selected out of 4390
SELRPN: 3348 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> ! reduce improper and angle force constant for some atoms
X-PLOR> evaluate ($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 4390
SELRPN: 1042 atoms have been selected out of 4390
SELRPN: 1042 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
X-PLOR> minimize powell nstep=40 drop=100 end
POWELL: number of degrees of freedom= 10044
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 9163 exclusions, 2702 interactions(1-4) and 6461 GB exclusions
NBONDS: found 388080 intra-atom interactions
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-7830.734 grad(E)=18.690 E(BOND)=318.646 E(ANGL)=233.800 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1094.932 E(ELEC)=-10071.469 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-7918.441 grad(E)=17.634 E(BOND)=323.633 E(ANGL)=241.060 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1086.988 E(ELEC)=-10163.479 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0002 -----------------------
| Etotal =-8034.929 grad(E)=17.310 E(BOND)=403.160 E(ANGL)=353.556 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1063.572 E(ELEC)=-10448.575 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-8186.627 grad(E)=16.527 E(BOND)=517.764 E(ANGL)=283.562 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1045.624 E(ELEC)=-10626.933 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-8250.641 grad(E)=16.755 E(BOND)=727.167 E(ANGL)=241.779 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1026.441 E(ELEC)=-10839.385 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-8460.225 grad(E)=16.487 E(BOND)=764.167 E(ANGL)=244.251 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1032.687 E(ELEC)=-11094.688 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0013 -----------------------
| Etotal =-8596.448 grad(E)=17.722 E(BOND)=1041.293 E(ANGL)=264.205 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1057.239 E(ELEC)=-11552.542 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0010 -----------------------
| Etotal =-8925.759 grad(E)=19.718 E(BOND)=913.653 E(ANGL)=322.304 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1113.177 E(ELEC)=-11868.250 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-8926.678 grad(E)=19.385 E(BOND)=913.794 E(ANGL)=309.987 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1109.069 E(ELEC)=-11852.885 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0004 -----------------------
| Etotal =-9288.466 grad(E)=17.911 E(BOND)=875.886 E(ANGL)=298.759 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1157.949 E(ELEC)=-12214.417 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-9288.619 grad(E)=17.837 E(BOND)=874.262 E(ANGL)=294.737 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1156.470 E(ELEC)=-12207.446 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0004 -----------------------
| Etotal =-9423.327 grad(E)=17.024 E(BOND)=651.102 E(ANGL)=278.412 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1147.883 E(ELEC)=-12094.081 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= -0.0001 -----------------------
| Etotal =-9431.014 grad(E)=16.510 E(BOND)=681.283 E(ANGL)=260.854 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1149.141 E(ELEC)=-12115.650 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0003 -----------------------
| Etotal =-9492.902 grad(E)=16.180 E(BOND)=603.783 E(ANGL)=245.449 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1147.649 E(ELEC)=-12083.140 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-9507.736 grad(E)=16.423 E(BOND)=559.902 E(ANGL)=249.746 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1146.877 E(ELEC)=-12057.619 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-9560.649 grad(E)=16.630 E(BOND)=499.697 E(ANGL)=318.772 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1134.295 E(ELEC)=-12106.772 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= -0.0001 -----------------------
| Etotal =-9562.801 grad(E)=16.400 E(BOND)=507.571 E(ANGL)=298.757 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1136.169 E(ELEC)=-12098.656 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0005 -----------------------
| Etotal =-9647.475 grad(E)=16.294 E(BOND)=467.857 E(ANGL)=294.567 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1128.670 E(ELEC)=-12131.925 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0012 -----------------------
| Etotal =-9730.840 grad(E)=17.001 E(BOND)=469.428 E(ANGL)=294.960 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1121.197 E(ELEC)=-12209.783 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 388277 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0008 -----------------------
| Etotal =-9920.787 grad(E)=17.274 E(BOND)=597.435 E(ANGL)=276.015 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1095.315 E(ELEC)=-12482.909 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0001 -----------------------
| Etotal =-9923.744 grad(E)=17.556 E(BOND)=626.774 E(ANGL)=284.161 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1093.825 E(ELEC)=-12521.861 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-10000.256 grad(E)=17.313 E(BOND)=914.949 E(ANGL)=285.845 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1062.070 E(ELEC)=-12856.476 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= -0.0002 -----------------------
| Etotal =-10043.963 grad(E)=16.247 E(BOND)=773.959 E(ANGL)=248.106 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1071.464 E(ELEC)=-12730.849 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0003 -----------------------
| Etotal =-10083.242 grad(E)=16.099 E(BOND)=720.107 E(ANGL)=247.104 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1068.705 E(ELEC)=-12712.515 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0006 -----------------------
| Etotal =-10110.996 grad(E)=16.334 E(BOND)=658.122 E(ANGL)=253.146 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1064.367 E(ELEC)=-12679.988 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0007 -----------------------
| Etotal =-10151.846 grad(E)=17.027 E(BOND)=603.111 E(ANGL)=301.921 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1072.189 E(ELEC)=-12722.424 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= -0.0002 -----------------------
| Etotal =-10160.139 grad(E)=16.450 E(BOND)=614.418 E(ANGL)=272.910 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1069.387 E(ELEC)=-12710.211 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0004 -----------------------
| Etotal =-10227.645 grad(E)=16.432 E(BOND)=586.240 E(ANGL)=282.753 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1085.873 E(ELEC)=-12775.869 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0003 -----------------------
| Etotal =-10238.383 grad(E)=16.738 E(BOND)=588.093 E(ANGL)=298.027 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1099.562 E(ELEC)=-12817.422 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0004 -----------------------
| Etotal =-10285.398 grad(E)=16.672 E(BOND)=557.374 E(ANGL)=266.481 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1114.128 E(ELEC)=-12816.739 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= -0.0001 -----------------------
| Etotal =-10293.375 grad(E)=16.212 E(BOND)=562.689 E(ANGL)=257.786 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1109.686 E(ELEC)=-12816.893 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0003 -----------------------
| Etotal =-10333.031 grad(E)=16.088 E(BOND)=570.292 E(ANGL)=253.691 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1114.441 E(ELEC)=-12864.812 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0013 -----------------------
| Etotal =-10397.424 grad(E)=16.652 E(BOND)=663.697 E(ANGL)=274.788 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1141.502 E(ELEC)=-13070.768 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0009 -----------------------
| Etotal =-10414.425 grad(E)=17.691 E(BOND)=850.987 E(ANGL)=312.161 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1199.399 E(ELEC)=-13370.329 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= -0.0004 -----------------------
| Etotal =-10459.260 grad(E)=16.456 E(BOND)=743.933 E(ANGL)=268.562 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1169.000 E(ELEC)=-13234.113 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0005 -----------------------
| Etotal =-10533.201 grad(E)=16.239 E(BOND)=659.181 E(ANGL)=251.969 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1187.667 E(ELEC)=-13225.376 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-10541.600 grad(E)=16.557 E(BOND)=632.294 E(ANGL)=257.076 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1197.105 E(ELEC)=-13221.432 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 388754 intra-atom interactions
--------------- cycle= 38 ------ stepsize= 0.0006 -----------------------
| Etotal =-10603.965 grad(E)=16.536 E(BOND)=606.103 E(ANGL)=278.604 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1233.388 E(ELEC)=-13315.417 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= -0.0001 -----------------------
| Etotal =-10610.339 grad(E)=16.221 E(BOND)=603.065 E(ANGL)=262.716 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1224.399 E(ELEC)=-13293.877 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0004 -----------------------
| Etotal =-10655.080 grad(E)=16.063 E(BOND)=558.553 E(ANGL)=266.486 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1216.205 E(ELEC)=-13289.680 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| 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 |
-------------------------------------------------------------------------------
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 4390
X-PLOR> vector do (refx=x) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> restraints harmonic
HARMonic> exponent = 2
HARMonic> end
X-PLOR> vector do (harmonic = 0) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (harmonic = 10) (not name h*)
SELRPN: 1648 atoms have been selected out of 4390
X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO)
SELRPN: 0 atoms have been selected out of 4390
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z )
SELRPN: 0 atoms have been selected out of 4390
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X )
SELRPN: 0 atoms have been selected out of 4390
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y )
SELRPN: 0 atoms have been selected out of 4390
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
CONS> interaction ( resname ANI) ( resname ANI)
SELRPN: 0 atoms have been selected out of 4390
SELRPN: 0 atoms have been selected out of 4390
CONS> end
X-PLOR>
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 13170
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 9163 exclusions, 2702 interactions(1-4) and 6461 GB exclusions
NBONDS: found 388763 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 =-10655.080 grad(E)=16.063 E(BOND)=558.553 E(ANGL)=266.486 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1216.205 E(ELEC)=-13289.680 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-10624.886 grad(E)=15.882 E(BOND)=545.891 E(ANGL)=265.106 |
| E(DIHE)=506.999 E(IMPR)=109.639 E(VDW )=1215.013 E(ELEC)=-13290.194 |
| E(HARM)=0.001 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=21.709 |
| 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= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.356 grad(E)=16.167 E(BOND)=557.440 E(ANGL)=266.365 |
| E(DIHE)=507.011 E(IMPR)=109.738 E(VDW )=1216.101 E(ELEC)=-13289.725 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.749 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0000 -----------------------
| Etotal =-10655.090 grad(E)=16.063 E(BOND)=558.544 E(ANGL)=266.485 |
| E(DIHE)=507.012 E(IMPR)=63.626 E(VDW )=1216.204 E(ELEC)=-13289.681 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=21.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0000 -----------------------
| Etotal =-10655.783 grad(E)=16.050 E(BOND)=557.992 E(ANGL)=266.425 |
| E(DIHE)=507.011 E(IMPR)=63.622 E(VDW )=1216.153 E(ELEC)=-13289.703 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.751 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.129 grad(E)=16.043 E(BOND)=557.716 E(ANGL)=266.395 |
| E(DIHE)=507.011 E(IMPR)=63.621 E(VDW )=1216.127 E(ELEC)=-13289.714 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.182 grad(E)=16.171 E(BOND)=557.578 E(ANGL)=266.380 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.114 E(ELEC)=-13289.720 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.749 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.129 grad(E)=16.043 E(BOND)=557.716 E(ANGL)=266.395 |
| E(DIHE)=507.011 E(IMPR)=63.621 E(VDW )=1216.127 E(ELEC)=-13289.714 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.096 grad(E)=16.172 E(BOND)=557.647 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.120 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.130 grad(E)=16.043 E(BOND)=557.716 E(ANGL)=266.395 |
| E(DIHE)=507.011 E(IMPR)=63.621 E(VDW )=1216.127 E(ELEC)=-13289.714 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.173 grad(E)=16.042 E(BOND)=557.681 E(ANGL)=266.391 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.124 E(ELEC)=-13289.715 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.194 grad(E)=16.042 E(BOND)=557.664 E(ANGL)=266.389 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.122 E(ELEC)=-13289.716 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.205 grad(E)=16.041 E(BOND)=557.656 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.716 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.093 grad(E)=16.172 E(BOND)=557.649 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.092 grad(E)=16.172 E(BOND)=557.650 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.650 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.172 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 13170
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-10625.997 grad(E)=15.860 E(BOND)=545.011 E(ANGL)=265.009 |
| E(DIHE)=506.998 E(IMPR)=109.631 E(VDW )=1214.928 E(ELEC)=-13290.231 |
| E(HARM)=0.001 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=21.706 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-10611.485 grad(E)=16.145 E(BOND)=556.542 E(ANGL)=266.267 |
| E(DIHE)=507.010 E(IMPR)=109.731 E(VDW )=1216.017 E(ELEC)=-13289.761 |
| E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=21.746 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.102 grad(E)=16.172 E(BOND)=557.642 E(ANGL)=266.387 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.120 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0000 -----------------------
| Etotal =-10610.091 grad(E)=16.173 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=109.740 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| 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 |
-------------------------------------------------------------------------------
%POWELL-ERR: Line search abandoned
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR>
X-PLOR> vector do (mass =50) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (mass=1000) (resname ani)
SELRPN: 0 atoms have been selected out of 4390
X-PLOR> vector do (fbeta = 0) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani)
SELRPN: 4390 atoms have been selected out of 4390
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1648 atoms have been selected out of 4390
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51433 -3.27178 -30.78566
velocity [A/ps] : -0.01477 0.00550 -0.00578
ang. mom. [amu A/ps] : 20771.76279-219569.95364-160411.54527
kin. ener. [Kcal/mol] : 0.07392
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51433 -3.27178 -30.78566
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)=-9384.102 E(kin)=1272.109 temperature=97.214 |
| Etotal =-10656.211 grad(E)=16.041 E(BOND)=557.651 E(ANGL)=266.388 |
| E(DIHE)=507.011 E(IMPR)=63.620 E(VDW )=1216.121 E(ELEC)=-13289.717 |
| E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=21.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 388831 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 388894 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 388907 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389062 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389113 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-9472.286 E(kin)=1338.989 temperature=102.325 |
| Etotal =-10811.275 grad(E)=15.803 E(BOND)=701.254 E(ANGL)=366.963 |
| E(DIHE)=486.177 E(IMPR)=106.492 E(VDW )=937.570 E(ELEC)=-13975.979 |
| E(HARM)=555.028 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=9.434 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9337.498 E(kin)=1334.175 temperature=101.957 |
| Etotal =-10671.673 grad(E)=15.767 E(BOND)=639.113 E(ANGL)=352.566 |
| E(DIHE)=489.650 E(IMPR)=97.184 E(VDW )=947.944 E(ELEC)=-13688.312 |
| E(HARM)=477.346 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=11.686 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=50.088 E(kin)=98.319 temperature=7.513 |
| Etotal =118.080 grad(E)=1.271 E(BOND)=68.008 E(ANGL)=48.071 |
| E(DIHE)=6.888 E(IMPR)=8.172 E(VDW )=87.254 E(ELEC)=187.059 |
| E(HARM)=206.854 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=4.247 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389265 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389121 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389081 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-9799.931 E(kin)=1304.014 temperature=99.652 |
| Etotal =-11103.945 grad(E)=15.636 E(BOND)=650.781 E(ANGL)=410.192 |
| E(DIHE)=475.308 E(IMPR)=111.605 E(VDW )=909.679 E(ELEC)=-14241.682 |
| E(HARM)=566.514 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=13.140 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9653.425 E(kin)=1362.934 temperature=104.155 |
| Etotal =-11016.358 grad(E)=14.830 E(BOND)=623.164 E(ANGL)=392.962 |
| E(DIHE)=481.462 E(IMPR)=106.603 E(VDW )=947.299 E(ELEC)=-14157.125 |
| E(HARM)=573.591 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=13.853 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=91.323 E(kin)=63.726 temperature=4.870 |
| Etotal =101.494 grad(E)=1.072 E(BOND)=58.139 E(ANGL)=30.016 |
| E(DIHE)=2.458 E(IMPR)=2.697 E(VDW )=27.081 E(ELEC)=62.302 |
| E(HARM)=5.420 E(CDIH)=0.780 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 100 steps -----------------------------
| E(kin)+E(total)=-9495.461 E(kin)=1348.554 temperature=103.056 |
| Etotal =-10844.016 grad(E)=15.299 E(BOND)=631.138 E(ANGL)=372.764 |
| E(DIHE)=485.556 E(IMPR)=101.893 E(VDW )=947.621 E(ELEC)=-13922.718 |
| E(HARM)=525.468 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=12.770 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=174.289 E(kin)=84.087 temperature=6.426 |
| Etotal =204.509 grad(E)=1.266 E(BOND)=63.767 E(ANGL)=44.876 |
| E(DIHE)=6.596 E(IMPR)=7.695 E(VDW )=64.602 E(ELEC)=272.732 |
| E(HARM)=154.029 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=3.686 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389005 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 388837 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 388854 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-9833.505 E(kin)=1377.556 temperature=105.272 |
| Etotal =-11211.062 grad(E)=13.432 E(BOND)=560.854 E(ANGL)=322.912 |
| E(DIHE)=476.466 E(IMPR)=108.949 E(VDW )=924.395 E(ELEC)=-14147.651 |
| E(HARM)=528.103 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=13.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9835.210 E(kin)=1314.795 temperature=100.476 |
| Etotal =-11150.005 grad(E)=14.389 E(BOND)=598.083 E(ANGL)=352.692 |
| E(DIHE)=476.130 E(IMPR)=102.141 E(VDW )=929.871 E(ELEC)=-14143.075 |
| E(HARM)=519.750 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=12.904 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.429 E(kin)=51.846 temperature=3.962 |
| Etotal =50.202 grad(E)=0.915 E(BOND)=47.710 E(ANGL)=23.804 |
| E(DIHE)=1.079 E(IMPR)=5.447 E(VDW )=10.996 E(ELEC)=41.247 |
| E(HARM)=19.306 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=0.861 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-9608.711 E(kin)=1337.301 temperature=102.196 |
| Etotal =-10946.012 grad(E)=14.995 E(BOND)=620.120 E(ANGL)=366.073 |
| E(DIHE)=482.414 E(IMPR)=101.976 E(VDW )=941.704 E(ELEC)=-13996.171 |
| E(HARM)=523.562 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=12.814 |
| 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 150 steps -----------------------
| E(kin)+E(total)=214.433 E(kin)=76.570 temperature=5.851 |
| Etotal =222.552 grad(E)=1.237 E(BOND)=60.929 E(ANGL)=40.261 |
| E(DIHE)=7.009 E(IMPR)=7.027 E(VDW )=53.783 E(ELEC)=246.873 |
| E(HARM)=126.286 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=3.051 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389043 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389097 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389370 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-9871.307 E(kin)=1270.960 temperature=97.126 |
| Etotal =-11142.267 grad(E)=14.409 E(BOND)=581.881 E(ANGL)=360.134 |
| E(DIHE)=484.291 E(IMPR)=111.906 E(VDW )=901.694 E(ELEC)=-14131.521 |
| E(HARM)=535.047 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=13.370 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9863.335 E(kin)=1313.759 temperature=100.397 |
| Etotal =-11177.094 grad(E)=14.302 E(BOND)=586.985 E(ANGL)=349.146 |
| E(DIHE)=480.049 E(IMPR)=106.840 E(VDW )=934.142 E(ELEC)=-14174.430 |
| E(HARM)=525.789 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=12.743 |
| 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)=8.693 E(kin)=38.203 temperature=2.919 |
| Etotal =35.908 grad(E)=0.673 E(BOND)=44.656 E(ANGL)=15.251 |
| E(DIHE)=1.981 E(IMPR)=5.159 E(VDW )=19.352 E(ELEC)=35.143 |
| E(HARM)=9.410 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=0.892 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-9672.367 E(kin)=1331.416 temperature=101.746 |
| Etotal =-11003.783 grad(E)=14.822 E(BOND)=611.836 E(ANGL)=361.841 |
| E(DIHE)=481.823 E(IMPR)=103.192 E(VDW )=939.814 E(ELEC)=-14040.735 |
| E(HARM)=524.119 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=12.797 |
| 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 200 steps -----------------------
| E(kin)+E(total)=216.012 E(kin)=69.757 temperature=5.331 |
| Etotal =217.903 grad(E)=1.162 E(BOND)=59.065 E(ANGL)=36.436 |
| E(DIHE)=6.235 E(IMPR)=6.937 E(VDW )=47.685 E(ELEC)=227.983 |
| E(HARM)=109.472 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=2.680 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51486 -3.26536 -30.78430
velocity [A/ps] : -0.00963 0.01840 -0.01178
ang. mom. [amu A/ps] : 18938.10671 92801.57972 37312.47015
kin. ener. [Kcal/mol] : 0.14956
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: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1648 atoms have been selected out of 4390
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51486 -3.26536 -30.78430
velocity [A/ps] : -0.01454 0.06058 -0.02400
ang. mom. [amu A/ps] : 70134.52707-207031.77660 -94836.90323
kin. ener. [Kcal/mol] : 1.16937
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51486 -3.26536 -30.78430
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)=-9057.073 E(kin)=2620.240 temperature=200.238 |
| Etotal =-11677.313 grad(E)=14.191 E(BOND)=581.881 E(ANGL)=360.134 |
| E(DIHE)=484.291 E(IMPR)=111.906 E(VDW )=901.694 E(ELEC)=-14131.521 |
| E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=13.370 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389253 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389064 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-7426.549 E(kin)=2405.095 temperature=183.796 |
| Etotal =-9831.644 grad(E)=23.420 E(BOND)=1177.742 E(ANGL)=681.557 |
| E(DIHE)=468.291 E(IMPR)=121.656 E(VDW )=849.906 E(ELEC)=-14034.881 |
| E(HARM)=886.384 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=16.365 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8083.673 E(kin)=2351.886 temperature=179.730 |
| Etotal =-10435.559 grad(E)=20.461 E(BOND)=904.459 E(ANGL)=584.082 |
| E(DIHE)=472.079 E(IMPR)=112.320 E(VDW )=891.689 E(ELEC)=-14122.125 |
| E(HARM)=703.285 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=17.037 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=532.383 E(kin)=176.475 temperature=13.486 |
| Etotal =464.259 grad(E)=2.267 E(BOND)=113.335 E(ANGL)=95.023 |
| E(DIHE)=5.340 E(IMPR)=3.308 E(VDW )=18.861 E(ELEC)=77.415 |
| E(HARM)=320.618 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=3.480 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389357 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389549 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-7575.172 E(kin)=2583.365 temperature=197.420 |
| Etotal =-10158.537 grad(E)=23.045 E(BOND)=957.539 E(ANGL)=734.476 |
| E(DIHE)=461.089 E(IMPR)=115.553 E(VDW )=910.114 E(ELEC)=-14177.163 |
| E(HARM)=822.533 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=15.456 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7481.752 E(kin)=2648.102 temperature=202.367 |
| Etotal =-10129.854 grad(E)=21.799 E(BOND)=982.347 E(ANGL)=660.323 |
| E(DIHE)=463.983 E(IMPR)=114.539 E(VDW )=883.045 E(ELEC)=-14105.408 |
| E(HARM)=853.107 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=16.560 |
| 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 50 steps -----------------------
| E(kin)+E(total)=54.242 E(kin)=131.967 temperature=10.085 |
| Etotal =138.978 grad(E)=1.662 E(BOND)=88.806 E(ANGL)=76.049 |
| E(DIHE)=1.848 E(IMPR)=6.024 E(VDW )=24.963 E(ELEC)=71.889 |
| E(HARM)=22.071 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=1.861 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7782.713 E(kin)=2499.994 temperature=191.048 |
| Etotal =-10282.707 grad(E)=21.130 E(BOND)=943.403 E(ANGL)=622.203 |
| E(DIHE)=468.031 E(IMPR)=113.429 E(VDW )=887.367 E(ELEC)=-14113.767 |
| E(HARM)=778.196 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=16.799 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=483.491 E(kin)=214.977 temperature=16.428 |
| Etotal =375.219 grad(E)=2.097 E(BOND)=109.006 E(ANGL)=94.125 |
| E(DIHE)=5.688 E(IMPR)=4.985 E(VDW )=22.541 E(ELEC)=75.169 |
| E(HARM)=239.277 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.801 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 389533 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389657 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389509 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-7529.554 E(kin)=2701.722 temperature=206.464 |
| Etotal =-10231.276 grad(E)=20.390 E(BOND)=889.237 E(ANGL)=566.233 |
| E(DIHE)=468.379 E(IMPR)=104.410 E(VDW )=879.232 E(ELEC)=-13982.568 |
| E(HARM)=828.459 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=12.832 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7579.436 E(kin)=2611.299 temperature=199.554 |
| Etotal =-10190.735 grad(E)=21.530 E(BOND)=959.890 E(ANGL)=626.116 |
| E(DIHE)=466.489 E(IMPR)=106.051 E(VDW )=913.379 E(ELEC)=-14059.590 |
| E(HARM)=779.289 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=16.013 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.000 E(kin)=105.150 temperature=8.036 |
| Etotal =105.220 grad(E)=1.288 E(BOND)=87.193 E(ANGL)=59.651 |
| E(DIHE)=2.347 E(IMPR)=4.273 E(VDW )=13.333 E(ELEC)=49.379 |
| E(HARM)=24.794 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=4.165 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7714.954 E(kin)=2537.096 temperature=193.884 |
| Etotal =-10252.049 grad(E)=21.263 E(BOND)=948.899 E(ANGL)=623.507 |
| E(DIHE)=467.517 E(IMPR)=110.970 E(VDW )=896.038 E(ELEC)=-14095.708 |
| E(HARM)=778.561 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=16.537 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=406.489 E(kin)=192.999 temperature=14.749 |
| Etotal =315.325 grad(E)=1.876 E(BOND)=102.548 E(ANGL)=84.237 |
| E(DIHE)=4.892 E(IMPR)=5.895 E(VDW )=23.417 E(ELEC)=72.332 |
| E(HARM)=195.893 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=3.339 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389426 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389416 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7571.186 E(kin)=2552.956 temperature=195.096 |
| Etotal =-10124.142 grad(E)=21.773 E(BOND)=964.176 E(ANGL)=594.021 |
| E(DIHE)=483.604 E(IMPR)=111.716 E(VDW )=946.350 E(ELEC)=-13992.685 |
| E(HARM)=747.403 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=19.449 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7544.344 E(kin)=2623.027 temperature=200.451 |
| Etotal =-10167.371 grad(E)=21.657 E(BOND)=953.174 E(ANGL)=621.209 |
| E(DIHE)=474.771 E(IMPR)=114.324 E(VDW )=879.370 E(ELEC)=-14030.422 |
| E(HARM)=798.591 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=19.926 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.024 E(kin)=71.085 temperature=5.432 |
| Etotal =70.057 grad(E)=0.807 E(BOND)=70.220 E(ANGL)=39.285 |
| E(DIHE)=3.684 E(IMPR)=4.154 E(VDW )=25.489 E(ELEC)=48.806 |
| E(HARM)=26.746 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=3.539 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7672.301 E(kin)=2558.578 temperature=195.525 |
| Etotal =-10230.880 grad(E)=21.362 E(BOND)=949.967 E(ANGL)=622.933 |
| E(DIHE)=469.330 E(IMPR)=111.808 E(VDW )=891.871 E(ELEC)=-14079.386 |
| E(HARM)=783.568 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=17.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=359.824 E(kin)=174.884 temperature=13.365 |
| Etotal =277.748 grad(E)=1.683 E(BOND)=95.516 E(ANGL)=75.556 |
| E(DIHE)=5.587 E(IMPR)=5.699 E(VDW )=25.016 E(ELEC)=72.929 |
| E(HARM)=170.395 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=3.694 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51245 -3.26826 -30.78177
velocity [A/ps] : 0.01491 -0.02693 0.02538
ang. mom. [amu A/ps] :-108772.42783 129868.24766 109882.99049
kin. ener. [Kcal/mol] : 0.41753
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: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1648 atoms have been selected out of 4390
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51245 -3.26826 -30.78177
velocity [A/ps] : 0.04121 -0.04105 0.02174
ang. mom. [amu A/ps] : 161324.87843 111492.85410 36665.14721
kin. ener. [Kcal/mol] : 1.01147
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51245 -3.26826 -30.78177
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)=-6903.289 E(kin)=3968.256 temperature=303.252 |
| Etotal =-10871.545 grad(E)=21.381 E(BOND)=964.176 E(ANGL)=594.021 |
| E(DIHE)=483.604 E(IMPR)=111.716 E(VDW )=946.350 E(ELEC)=-13992.685 |
| E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=19.449 |
| 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 389313 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389467 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389587 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-4979.166 E(kin)=3774.022 temperature=288.409 |
| Etotal =-8753.188 grad(E)=28.358 E(BOND)=1525.140 E(ANGL)=954.506 |
| E(DIHE)=466.474 E(IMPR)=117.353 E(VDW )=815.526 E(ELEC)=-13851.343 |
| E(HARM)=1199.964 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=15.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5770.859 E(kin)=3609.468 temperature=275.834 |
| Etotal =-9380.327 grad(E)=26.295 E(BOND)=1318.250 E(ANGL)=833.345 |
| E(DIHE)=472.656 E(IMPR)=113.840 E(VDW )=918.361 E(ELEC)=-13995.164 |
| E(HARM)=936.875 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=19.391 |
| 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)=650.839 E(kin)=188.828 temperature=14.430 |
| Etotal =571.733 grad(E)=1.705 E(BOND)=113.217 E(ANGL)=86.332 |
| E(DIHE)=4.870 E(IMPR)=3.512 E(VDW )=62.803 E(ELEC)=103.575 |
| E(HARM)=421.714 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.327 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 390059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390149 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-5016.785 E(kin)=3907.674 temperature=298.623 |
| Etotal =-8924.459 grad(E)=28.385 E(BOND)=1450.046 E(ANGL)=996.312 |
| E(DIHE)=458.502 E(IMPR)=117.815 E(VDW )=945.226 E(ELEC)=-14057.534 |
| E(HARM)=1140.507 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=21.898 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5002.701 E(kin)=3936.825 temperature=300.850 |
| Etotal =-8939.526 grad(E)=27.691 E(BOND)=1429.073 E(ANGL)=922.362 |
| E(DIHE)=463.338 E(IMPR)=109.424 E(VDW )=886.446 E(ELEC)=-13890.591 |
| E(HARM)=1117.990 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=19.999 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.352 E(kin)=107.946 temperature=8.249 |
| Etotal =105.204 grad(E)=1.104 E(BOND)=83.233 E(ANGL)=61.383 |
| E(DIHE)=4.182 E(IMPR)=4.896 E(VDW )=39.031 E(ELEC)=68.924 |
| E(HARM)=18.975 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=2.661 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5386.780 E(kin)=3773.146 temperature=288.342 |
| Etotal =-9159.926 grad(E)=26.993 E(BOND)=1373.661 E(ANGL)=877.853 |
| E(DIHE)=467.997 E(IMPR)=111.632 E(VDW )=902.403 E(ELEC)=-13942.877 |
| E(HARM)=1027.432 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=19.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=599.635 E(kin)=224.599 temperature=17.164 |
| Etotal =466.422 grad(E)=1.597 E(BOND)=113.769 E(ANGL)=87.130 |
| E(DIHE)=6.504 E(IMPR)=4.799 E(VDW )=54.667 E(ELEC)=102.338 |
| E(HARM)=311.933 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=2.518 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 390226 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389441 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-4930.952 E(kin)=3945.902 temperature=301.544 |
| Etotal =-8876.854 grad(E)=27.244 E(BOND)=1418.444 E(ANGL)=916.794 |
| E(DIHE)=468.734 E(IMPR)=120.359 E(VDW )=904.042 E(ELEC)=-13830.041 |
| E(HARM)=1097.687 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=23.677 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4998.234 E(kin)=3910.915 temperature=298.870 |
| Etotal =-8909.149 grad(E)=27.609 E(BOND)=1422.418 E(ANGL)=909.652 |
| E(DIHE)=463.313 E(IMPR)=115.283 E(VDW )=932.456 E(ELEC)=-13863.382 |
| E(HARM)=1085.787 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=22.938 |
| 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 50 steps -----------------------
| E(kin)+E(total)=30.552 E(kin)=79.925 temperature=6.108 |
| Etotal =86.441 grad(E)=0.777 E(BOND)=69.240 E(ANGL)=47.259 |
| E(DIHE)=2.929 E(IMPR)=4.266 E(VDW )=27.065 E(ELEC)=82.660 |
| E(HARM)=28.853 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=1.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5257.265 E(kin)=3819.069 temperature=291.852 |
| Etotal =-9076.334 grad(E)=27.198 E(BOND)=1389.914 E(ANGL)=888.453 |
| E(DIHE)=466.436 E(IMPR)=112.849 E(VDW )=912.421 E(ELEC)=-13916.379 |
| E(HARM)=1046.884 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=20.776 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=523.037 E(kin)=199.942 temperature=15.280 |
| Etotal =401.870 grad(E)=1.409 E(BOND)=103.707 E(ANGL)=77.655 |
| E(DIHE)=5.995 E(IMPR)=4.938 E(VDW )=49.368 E(ELEC)=103.266 |
| E(HARM)=256.714 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=2.679 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389238 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389476 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389629 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5078.868 E(kin)=3960.187 temperature=302.636 |
| Etotal =-9039.055 grad(E)=26.995 E(BOND)=1400.638 E(ANGL)=847.438 |
| E(DIHE)=471.738 E(IMPR)=123.553 E(VDW )=961.689 E(ELEC)=-13887.100 |
| E(HARM)=1021.003 E(CDIH)=1.772 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5007.529 E(kin)=3951.559 temperature=301.976 |
| Etotal =-8959.088 grad(E)=27.562 E(BOND)=1413.247 E(ANGL)=908.941 |
| E(DIHE)=469.943 E(IMPR)=127.920 E(VDW )=893.381 E(ELEC)=-13882.682 |
| E(HARM)=1085.626 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=21.887 |
| 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)=44.076 E(kin)=58.951 temperature=4.505 |
| Etotal =69.665 grad(E)=0.597 E(BOND)=64.897 E(ANGL)=38.059 |
| E(DIHE)=2.218 E(IMPR)=7.608 E(VDW )=22.450 E(ELEC)=51.482 |
| E(HARM)=33.495 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=3.600 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5194.831 E(kin)=3852.192 temperature=294.383 |
| Etotal =-9047.022 grad(E)=27.289 E(BOND)=1395.747 E(ANGL)=893.575 |
| E(DIHE)=467.313 E(IMPR)=116.617 E(VDW )=907.661 E(ELEC)=-13907.955 |
| E(HARM)=1056.569 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=21.054 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=466.214 E(kin)=184.778 temperature=14.121 |
| Etotal =353.433 grad(E)=1.266 E(BOND)=96.028 E(ANGL)=70.452 |
| E(DIHE)=5.522 E(IMPR)=8.680 E(VDW )=44.965 E(ELEC)=94.199 |
| E(HARM)=223.581 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=2.976 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51004 -3.26833 -30.78751
velocity [A/ps] : 0.01535 -0.04977 -0.03608
ang. mom. [amu A/ps] :-185666.61026 35764.16619 44206.64414
kin. ener. [Kcal/mol] : 1.05308
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: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1648 atoms have been selected out of 4390
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51004 -3.26833 -30.78751
velocity [A/ps] : -0.03221 0.03531 0.01547
ang. mom. [amu A/ps] : 78741.26600 111597.71435-146070.20450
kin. ener. [Kcal/mol] : 0.66188
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51004 -3.26833 -30.78751
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)=-4788.148 E(kin)=5271.910 temperature=402.877 |
| Etotal =-10060.057 grad(E)=26.541 E(BOND)=1400.638 E(ANGL)=847.438 |
| E(DIHE)=471.738 E(IMPR)=123.553 E(VDW )=961.689 E(ELEC)=-13887.100 |
| E(HARM)=0.000 E(CDIH)=1.772 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 |
-------------------------------------------------------------------------------
NBONDS: found 389746 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389846 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-2300.709 E(kin)=5053.746 temperature=386.205 |
| Etotal =-7354.455 grad(E)=33.032 E(BOND)=1931.728 E(ANGL)=1209.542 |
| E(DIHE)=477.369 E(IMPR)=123.033 E(VDW )=812.772 E(ELEC)=-13494.393 |
| E(HARM)=1552.687 E(CDIH)=1.778 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3426.134 E(kin)=4823.182 temperature=368.586 |
| Etotal =-8249.316 grad(E)=30.966 E(BOND)=1708.657 E(ANGL)=1088.644 |
| E(DIHE)=470.141 E(IMPR)=121.965 E(VDW )=927.213 E(ELEC)=-13749.002 |
| E(HARM)=1156.070 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=24.548 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=837.428 E(kin)=183.820 temperature=14.047 |
| Etotal =776.399 grad(E)=1.621 E(BOND)=123.033 E(ANGL)=88.311 |
| E(DIHE)=4.056 E(IMPR)=1.836 E(VDW )=68.167 E(ELEC)=160.346 |
| E(HARM)=537.600 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=5.644 |
| 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 389949 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390117 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389915 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-2377.861 E(kin)=5237.085 temperature=400.216 |
| Etotal =-7614.946 grad(E)=33.165 E(BOND)=1892.824 E(ANGL)=1280.713 |
| E(DIHE)=459.227 E(IMPR)=125.084 E(VDW )=939.970 E(ELEC)=-13767.926 |
| E(HARM)=1426.489 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=26.400 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2303.640 E(kin)=5252.430 temperature=401.388 |
| Etotal =-7556.070 grad(E)=32.734 E(BOND)=1874.996 E(ANGL)=1204.136 |
| E(DIHE)=466.981 E(IMPR)=126.563 E(VDW )=901.117 E(ELEC)=-13570.460 |
| E(HARM)=1413.641 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=23.640 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.652 E(kin)=81.980 temperature=6.265 |
| Etotal =94.558 grad(E)=0.746 E(BOND)=67.038 E(ANGL)=58.891 |
| E(DIHE)=4.259 E(IMPR)=2.167 E(VDW )=43.650 E(ELEC)=77.260 |
| E(HARM)=37.084 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=3.827 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2864.887 E(kin)=5037.806 temperature=384.987 |
| Etotal =-7902.693 grad(E)=31.850 E(BOND)=1791.826 E(ANGL)=1146.390 |
| E(DIHE)=468.561 E(IMPR)=124.264 E(VDW )=914.165 E(ELEC)=-13659.731 |
| E(HARM)=1284.855 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=24.094 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=816.452 E(kin)=257.524 temperature=19.680 |
| Etotal =652.699 grad(E)=1.541 E(BOND)=129.355 E(ANGL)=94.700 |
| E(DIHE)=4.449 E(IMPR)=3.053 E(VDW )=58.705 E(ELEC)=154.303 |
| E(HARM)=402.219 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.843 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 389841 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389499 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389292 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389250 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-2421.287 E(kin)=5196.498 temperature=397.114 |
| Etotal =-7617.785 grad(E)=32.517 E(BOND)=1812.745 E(ANGL)=1198.749 |
| E(DIHE)=461.776 E(IMPR)=130.268 E(VDW )=850.768 E(ELEC)=-13474.059 |
| E(HARM)=1372.436 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=22.418 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2438.664 E(kin)=5239.626 temperature=400.410 |
| Etotal =-7678.290 grad(E)=32.484 E(BOND)=1849.166 E(ANGL)=1185.418 |
| E(DIHE)=462.492 E(IMPR)=122.439 E(VDW )=918.842 E(ELEC)=-13603.052 |
| E(HARM)=1354.369 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=29.441 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.924 E(kin)=71.190 temperature=5.440 |
| Etotal =69.220 grad(E)=0.580 E(BOND)=65.397 E(ANGL)=47.666 |
| E(DIHE)=2.373 E(IMPR)=7.468 E(VDW )=30.759 E(ELEC)=82.062 |
| E(HARM)=30.295 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.843 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2722.813 E(kin)=5105.079 temperature=390.128 |
| Etotal =-7827.892 grad(E)=32.061 E(BOND)=1810.940 E(ANGL)=1159.399 |
| E(DIHE)=466.538 E(IMPR)=123.656 E(VDW )=915.724 E(ELEC)=-13640.838 |
| E(HARM)=1308.026 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=25.876 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=696.388 E(kin)=234.421 temperature=17.914 |
| Etotal =544.792 grad(E)=1.336 E(BOND)=115.375 E(ANGL)=84.110 |
| E(DIHE)=4.822 E(IMPR)=5.054 E(VDW )=51.164 E(ELEC)=137.228 |
| E(HARM)=330.504 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=4.969 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389264 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389587 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389922 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2468.327 E(kin)=5325.283 temperature=406.956 |
| Etotal =-7793.610 grad(E)=32.033 E(BOND)=1807.246 E(ANGL)=1102.286 |
| E(DIHE)=456.557 E(IMPR)=119.843 E(VDW )=982.060 E(ELEC)=-13573.016 |
| E(HARM)=1279.416 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=30.709 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2408.103 E(kin)=5245.743 temperature=400.877 |
| Etotal =-7653.846 grad(E)=32.515 E(BOND)=1848.126 E(ANGL)=1180.256 |
| E(DIHE)=461.539 E(IMPR)=126.959 E(VDW )=899.030 E(ELEC)=-13573.333 |
| E(HARM)=1374.718 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=25.338 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.113 E(kin)=55.233 temperature=4.221 |
| Etotal =64.499 grad(E)=0.465 E(BOND)=63.181 E(ANGL)=38.710 |
| E(DIHE)=3.881 E(IMPR)=3.531 E(VDW )=43.096 E(ELEC)=66.184 |
| E(HARM)=45.345 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=3.693 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2644.135 E(kin)=5140.245 temperature=392.815 |
| Etotal =-7784.380 grad(E)=32.175 E(BOND)=1820.236 E(ANGL)=1164.613 |
| E(DIHE)=465.288 E(IMPR)=124.481 E(VDW )=911.551 E(ELEC)=-13623.962 |
| E(HARM)=1324.699 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=25.742 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=618.412 E(kin)=213.746 temperature=16.334 |
| Etotal =478.872 grad(E)=1.196 E(BOND)=106.023 E(ANGL)=75.908 |
| E(DIHE)=5.089 E(IMPR)=4.932 E(VDW )=49.799 E(ELEC)=126.780 |
| E(HARM)=288.570 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=4.688 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51486 -3.27030 -30.78947
velocity [A/ps] : -0.07841 0.01206 0.00232
ang. mom. [amu A/ps] :-275959.68525 149630.40276 253414.21241
kin. ener. [Kcal/mol] : 1.65245
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: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1648 atoms have been selected out of 4390
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51486 -3.27030 -30.78947
velocity [A/ps] : 0.00783 0.02885 -0.03906
ang. mom. [amu A/ps] : 25568.08992-123422.83207-118524.61500
kin. ener. [Kcal/mol] : 0.63455
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51486 -3.27030 -30.78947
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)=-2602.104 E(kin)=6470.922 temperature=494.505 |
| Etotal =-9073.026 grad(E)=31.550 E(BOND)=1807.246 E(ANGL)=1102.286 |
| E(DIHE)=456.557 E(IMPR)=119.843 E(VDW )=982.060 E(ELEC)=-13573.016 |
| E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=30.709 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389773 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389704 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 389836 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=372.233 E(kin)=6405.462 temperature=489.503 |
| Etotal =-6033.230 grad(E)=36.850 E(BOND)=2329.316 E(ANGL)=1457.833 |
| E(DIHE)=468.741 E(IMPR)=130.085 E(VDW )=777.775 E(ELEC)=-13178.025 |
| E(HARM)=1937.735 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=35.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-996.508 E(kin)=6052.602 temperature=462.537 |
| Etotal =-7049.110 grad(E)=35.171 E(BOND)=2127.627 E(ANGL)=1347.227 |
| E(DIHE)=462.470 E(IMPR)=121.286 E(VDW )=877.136 E(ELEC)=-13420.328 |
| E(HARM)=1403.854 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=26.947 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=999.162 E(kin)=206.003 temperature=15.743 |
| Etotal =935.665 grad(E)=1.546 E(BOND)=155.615 E(ANGL)=117.071 |
| E(DIHE)=2.460 E(IMPR)=5.371 E(VDW )=81.287 E(ELEC)=148.565 |
| E(HARM)=658.429 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=3.092 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 390111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390345 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390773 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 391029 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=342.090 E(kin)=6495.826 temperature=496.408 |
| Etotal =-6153.737 grad(E)=38.011 E(BOND)=2401.985 E(ANGL)=1524.197 |
| E(DIHE)=460.463 E(IMPR)=125.954 E(VDW )=947.093 E(ELEC)=-13330.280 |
| E(HARM)=1672.499 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=40.294 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=390.302 E(kin)=6553.253 temperature=500.797 |
| Etotal =-6162.951 grad(E)=37.206 E(BOND)=2343.807 E(ANGL)=1468.889 |
| E(DIHE)=464.730 E(IMPR)=125.861 E(VDW )=891.648 E(ELEC)=-13226.924 |
| E(HARM)=1734.066 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=31.150 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.663 E(kin)=89.438 temperature=6.835 |
| Etotal =92.886 grad(E)=0.562 E(BOND)=67.596 E(ANGL)=69.305 |
| E(DIHE)=2.074 E(IMPR)=7.413 E(VDW )=66.426 E(ELEC)=52.749 |
| E(HARM)=71.815 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=6.698 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-303.103 E(kin)=6302.927 temperature=481.667 |
| Etotal =-6606.030 grad(E)=36.189 E(BOND)=2235.717 E(ANGL)=1408.058 |
| E(DIHE)=463.600 E(IMPR)=123.574 E(VDW )=884.392 E(ELEC)=-13323.626 |
| E(HARM)=1568.960 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=29.049 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=990.239 E(kin)=296.447 temperature=22.654 |
| Etotal =798.979 grad(E)=1.546 E(BOND)=161.481 E(ANGL)=113.819 |
| E(DIHE)=2.540 E(IMPR)=6.866 E(VDW )=74.583 E(ELEC)=147.575 |
| E(HARM)=496.592 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=5.624 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 391052 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390902 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390782 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=218.566 E(kin)=6520.934 temperature=498.327 |
| Etotal =-6302.368 grad(E)=36.953 E(BOND)=2289.897 E(ANGL)=1483.909 |
| E(DIHE)=459.687 E(IMPR)=124.825 E(VDW )=936.079 E(ELEC)=-13263.026 |
| E(HARM)=1640.650 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=25.273 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=283.432 E(kin)=6562.204 temperature=501.481 |
| Etotal =-6278.771 grad(E)=36.954 E(BOND)=2311.840 E(ANGL)=1481.172 |
| E(DIHE)=456.571 E(IMPR)=120.950 E(VDW )=920.721 E(ELEC)=-13272.020 |
| E(HARM)=1668.786 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=29.896 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.182 E(kin)=84.809 temperature=6.481 |
| Etotal =91.855 grad(E)=0.754 E(BOND)=62.208 E(ANGL)=68.189 |
| E(DIHE)=2.381 E(IMPR)=5.837 E(VDW )=18.256 E(ELEC)=39.425 |
| E(HARM)=15.046 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=6.008 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-107.591 E(kin)=6389.353 temperature=488.272 |
| Etotal =-6496.944 grad(E)=36.444 E(BOND)=2261.091 E(ANGL)=1432.429 |
| E(DIHE)=461.257 E(IMPR)=122.699 E(VDW )=896.502 E(ELEC)=-13306.424 |
| E(HARM)=1602.235 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=29.331 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=854.781 E(kin)=275.542 temperature=21.057 |
| Etotal =672.451 grad(E)=1.383 E(BOND)=141.286 E(ANGL)=106.651 |
| E(DIHE)=4.144 E(IMPR)=6.657 E(VDW )=64.131 E(ELEC)=125.016 |
| E(HARM)=408.279 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=5.768 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 390594 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390639 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390350 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=248.131 E(kin)=6600.270 temperature=504.390 |
| Etotal =-6352.139 grad(E)=36.073 E(BOND)=2288.271 E(ANGL)=1416.110 |
| E(DIHE)=469.200 E(IMPR)=146.654 E(VDW )=900.013 E(ELEC)=-13207.498 |
| E(HARM)=1596.711 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=31.244 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=232.865 E(kin)=6538.550 temperature=499.673 |
| Etotal =-6305.685 grad(E)=36.861 E(BOND)=2293.632 E(ANGL)=1474.732 |
| E(DIHE)=463.836 E(IMPR)=133.344 E(VDW )=899.129 E(ELEC)=-13230.146 |
| E(HARM)=1626.303 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=30.200 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.526 E(kin)=70.702 temperature=5.403 |
| Etotal =71.507 grad(E)=0.620 E(BOND)=74.405 E(ANGL)=63.496 |
| E(DIHE)=2.442 E(IMPR)=8.735 E(VDW )=22.207 E(ELEC)=54.136 |
| E(HARM)=21.986 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=2.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-22.477 E(kin)=6426.652 temperature=491.122 |
| Etotal =-6449.129 grad(E)=36.548 E(BOND)=2269.227 E(ANGL)=1443.005 |
| E(DIHE)=461.902 E(IMPR)=125.360 E(VDW )=897.159 E(ELEC)=-13287.354 |
| E(HARM)=1608.252 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=29.548 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=754.839 E(kin)=249.732 temperature=19.084 |
| Etotal =589.305 grad(E)=1.250 E(BOND)=128.662 E(ANGL)=99.370 |
| E(DIHE)=3.952 E(IMPR)=8.576 E(VDW )=56.650 E(ELEC)=116.384 |
| E(HARM)=353.905 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=5.191 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.01378 0.05602 0.00721
ang. mom. [amu A/ps] : 512743.12861 222234.09939-185042.59202
kin. ener. [Kcal/mol] : 0.88655
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: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
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, $kharm - 4))
X-PLOR> vector do (refx=x) (not resname ANI)
X-PLOR> vector do (refy=y) (not resname ANI)
X-PLOR> vector do (refz=z) (not resname ANI)
X-PLOR> end loop heat
X-PLOR>
X-PLOR>
X-PLOR>
X-PLOR> ! refinement at high T:
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4390
SELRPN: 0 atoms have been selected out of 4390
CONS> end
X-PLOR>
X-PLOR> vector do (harm = 0) (not resname ANI)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00135 0.00813 -0.06680
ang. mom. [amu A/ps] :-190481.57734 144074.54832 56971.91000
kin. ener. [Kcal/mol] : 1.18833
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 9163 exclusions, 2702 interactions(1-4) and 6461 GB exclusions
NBONDS: found 390309 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)=-550.225 E(kin)=6460.224 temperature=493.688 |
| Etotal =-7010.449 grad(E)=35.649 E(BOND)=2288.271 E(ANGL)=1416.110 |
| E(DIHE)=1407.601 E(IMPR)=146.654 E(VDW )=900.013 E(ELEC)=-13207.498 |
| E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=31.244 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 390308 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390637 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 390813 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 391102 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-697.335 E(kin)=6599.602 temperature=504.339 |
| Etotal =-7296.937 grad(E)=35.286 E(BOND)=2082.553 E(ANGL)=1635.212 |
| E(DIHE)=1099.596 E(IMPR)=141.012 E(VDW )=787.520 E(ELEC)=-13077.741 |
| E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=32.598 |
| 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)=-586.624 E(kin)=6563.726 temperature=501.597 |
| Etotal =-7150.351 grad(E)=35.539 E(BOND)=2162.416 E(ANGL)=1534.843 |
| E(DIHE)=1242.350 E(IMPR)=153.719 E(VDW )=938.377 E(ELEC)=-13219.656 |
| E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=33.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=68.363 E(kin)=89.181 temperature=6.815 |
| Etotal =115.814 grad(E)=0.719 E(BOND)=63.176 E(ANGL)=63.907 |
| E(DIHE)=80.354 E(IMPR)=9.225 E(VDW )=84.311 E(ELEC)=63.831 |
| E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=3.846 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 391528 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 391920 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 392531 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393045 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393697 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1122.107 E(kin)=6529.697 temperature=498.997 |
| Etotal =-7651.804 grad(E)=35.544 E(BOND)=2014.377 E(ANGL)=1661.818 |
| E(DIHE)=1030.207 E(IMPR)=144.305 E(VDW )=702.315 E(ELEC)=-13260.323 |
| E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=52.402 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-955.314 E(kin)=6595.516 temperature=504.027 |
| Etotal =-7550.830 grad(E)=35.105 E(BOND)=2113.946 E(ANGL)=1598.253 |
| E(DIHE)=1054.866 E(IMPR)=145.826 E(VDW )=722.069 E(ELEC)=-13236.921 |
| E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=47.005 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=148.118 E(kin)=64.046 temperature=4.894 |
| Etotal =143.997 grad(E)=0.558 E(BOND)=54.597 E(ANGL)=51.374 |
| E(DIHE)=25.282 E(IMPR)=5.540 E(VDW )=29.882 E(ELEC)=67.951 |
| E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=4.300 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-770.969 E(kin)=6579.621 temperature=502.812 |
| Etotal =-7350.590 grad(E)=35.322 E(BOND)=2138.181 E(ANGL)=1566.548 |
| E(DIHE)=1148.608 E(IMPR)=149.772 E(VDW )=830.223 E(ELEC)=-13228.289 |
| E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=40.195 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=217.461 E(kin)=79.248 temperature=6.056 |
| Etotal =239.102 grad(E)=0.679 E(BOND)=63.823 E(ANGL)=66.082 |
| E(DIHE)=111.065 E(IMPR)=8.572 E(VDW )=125.291 E(ELEC)=66.486 |
| E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=7.939 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 394391 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 395305 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 396283 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 397081 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 398261 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1287.528 E(kin)=6575.001 temperature=502.459 |
| Etotal =-7862.529 grad(E)=35.024 E(BOND)=1997.467 E(ANGL)=1600.794 |
| E(DIHE)=1008.511 E(IMPR)=172.133 E(VDW )=743.917 E(ELEC)=-13444.795 |
| E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=57.792 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1175.500 E(kin)=6564.862 temperature=501.684 |
| Etotal =-7740.362 grad(E)=34.815 E(BOND)=2089.338 E(ANGL)=1602.984 |
| E(DIHE)=1016.878 E(IMPR)=169.384 E(VDW )=725.652 E(ELEC)=-13399.043 |
| E(HARM)=0.000 E(CDIH)=3.802 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 50 steps -----------------------
| E(kin)+E(total)=51.209 E(kin)=59.369 temperature=4.537 |
| Etotal =87.338 grad(E)=0.478 E(BOND)=51.988 E(ANGL)=50.266 |
| E(DIHE)=9.954 E(IMPR)=5.902 E(VDW )=34.769 E(ELEC)=81.420 |
| E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=6.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-905.813 E(kin)=6574.701 temperature=502.436 |
| Etotal =-7480.514 grad(E)=35.153 E(BOND)=2121.900 E(ANGL)=1578.693 |
| E(DIHE)=1104.698 E(IMPR)=156.310 E(VDW )=795.366 E(ELEC)=-13285.207 |
| E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=43.678 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=262.232 E(kin)=73.553 temperature=5.621 |
| Etotal =272.793 grad(E)=0.664 E(BOND)=64.395 E(ANGL)=63.628 |
| E(DIHE)=110.059 E(IMPR)=12.086 E(VDW )=115.318 E(ELEC)=107.870 |
| E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=9.050 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 399314 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 400589 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 401700 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 403109 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 404379 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1463.103 E(kin)=6572.942 temperature=502.301 |
| Etotal =-8036.045 grad(E)=34.513 E(BOND)=2013.716 E(ANGL)=1543.330 |
| E(DIHE)=1015.389 E(IMPR)=156.991 E(VDW )=819.898 E(ELEC)=-13634.193 |
| E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=42.741 |
| 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)=-1323.145 E(kin)=6563.844 temperature=501.606 |
| Etotal =-7886.989 grad(E)=34.624 E(BOND)=2074.289 E(ANGL)=1588.641 |
| E(DIHE)=1011.277 E(IMPR)=157.977 E(VDW )=828.961 E(ELEC)=-13593.449 |
| E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=40.745 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=51.036 E(kin)=48.293 temperature=3.691 |
| Etotal =86.039 grad(E)=0.370 E(BOND)=46.489 E(ANGL)=39.646 |
| E(DIHE)=8.229 E(IMPR)=6.195 E(VDW )=36.751 E(ELEC)=75.423 |
| E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=7.063 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1010.146 E(kin)=6571.987 temperature=502.228 |
| Etotal =-7582.133 grad(E)=35.021 E(BOND)=2109.997 E(ANGL)=1581.180 |
| E(DIHE)=1081.343 E(IMPR)=156.726 E(VDW )=803.765 E(ELEC)=-13362.267 |
| E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=42.944 |
| 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 200 steps -----------------------
| E(kin)+E(total)=291.345 E(kin)=68.284 temperature=5.218 |
| Etotal =297.728 grad(E)=0.646 E(BOND)=63.838 E(ANGL)=58.719 |
| E(DIHE)=103.624 E(IMPR)=10.939 E(VDW )=102.582 E(ELEC)=167.225 |
| E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=8.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 405642 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406844 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 408153 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 409411 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 411014 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 250 at 1.00000 ps --------------------------------
| E(kin)+E(total)=-1616.280 E(kin)=6480.795 temperature=495.260 |
| Etotal =-8097.076 grad(E)=34.682 E(BOND)=2085.496 E(ANGL)=1536.037 |
| E(DIHE)=1052.529 E(IMPR)=175.752 E(VDW )=722.441 E(ELEC)=-13712.387 |
| E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=41.017 |
| 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)=-1488.491 E(kin)=6560.066 temperature=501.317 |
| Etotal =-8048.557 grad(E)=34.490 E(BOND)=2055.431 E(ANGL)=1554.573 |
| E(DIHE)=1035.054 E(IMPR)=154.330 E(VDW )=737.265 E(ELEC)=-13633.974 |
| E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=44.590 |
| 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)=48.437 E(kin)=46.832 temperature=3.579 |
| Etotal =79.011 grad(E)=0.408 E(BOND)=45.293 E(ANGL)=32.307 |
| E(DIHE)=15.030 E(IMPR)=6.967 E(VDW )=38.538 E(ELEC)=45.699 |
| E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=5.010 |
| 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 250 steps -----------------------------
| E(kin)+E(total)=-1105.815 E(kin)=6569.603 temperature=502.046 |
| Etotal =-7675.418 grad(E)=34.914 E(BOND)=2099.084 E(ANGL)=1575.859 |
| E(DIHE)=1072.085 E(IMPR)=156.247 E(VDW )=790.465 E(ELEC)=-13416.609 |
| E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=43.274 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 250 steps -----------------------
| E(kin)+E(total)=324.014 E(kin)=64.742 temperature=4.948 |
| Etotal =327.063 grad(E)=0.642 E(BOND)=64.397 E(ANGL)=55.501 |
| E(DIHE)=94.754 E(IMPR)=10.313 E(VDW )=97.072 E(ELEC)=186.013 |
| E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=8.116 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 412385 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 413985 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 415634 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 416907 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 300 at 1.20000 ps --------------------------------
| E(kin)+E(total)=-1743.389 E(kin)=6628.377 temperature=506.538 |
| Etotal =-8371.767 grad(E)=33.594 E(BOND)=1948.767 E(ANGL)=1543.594 |
| E(DIHE)=1049.232 E(IMPR)=164.882 E(VDW )=816.517 E(ELEC)=-13938.728 |
| E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=38.817 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1646.575 E(kin)=6559.825 temperature=501.299 |
| Etotal =-8206.400 grad(E)=34.330 E(BOND)=2033.337 E(ANGL)=1568.150 |
| E(DIHE)=1051.410 E(IMPR)=166.354 E(VDW )=757.978 E(ELEC)=-13827.267 |
| E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=38.834 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=39.164 E(kin)=47.791 temperature=3.652 |
| Etotal =68.586 grad(E)=0.339 E(BOND)=40.869 E(ANGL)=28.463 |
| E(DIHE)=6.462 E(IMPR)=10.580 E(VDW )=35.578 E(ELEC)=66.737 |
| E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=6.050 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 300 steps -----------------------------
| E(kin)+E(total)=-1195.941 E(kin)=6567.973 temperature=501.922 |
| Etotal =-7763.915 grad(E)=34.817 E(BOND)=2088.126 E(ANGL)=1574.574 |
| E(DIHE)=1068.639 E(IMPR)=157.932 E(VDW )=785.050 E(ELEC)=-13485.052 |
| E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=42.534 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 300 steps -----------------------
| E(kin)+E(total)=358.270 E(kin)=62.345 temperature=4.764 |
| Etotal =359.283 grad(E)=0.640 E(BOND)=65.837 E(ANGL)=52.060 |
| E(DIHE)=86.881 E(IMPR)=11.022 E(VDW )=90.609 E(ELEC)=230.214 |
| E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=7.983 |
| 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 418438 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 420290 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 422035 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 423546 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 425228 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 350 at 1.40000 ps --------------------------------
| E(kin)+E(total)=-1845.916 E(kin)=6558.842 temperature=501.224 |
| Etotal =-8404.758 grad(E)=34.284 E(BOND)=2057.680 E(ANGL)=1560.393 |
| E(DIHE)=1009.739 E(IMPR)=151.072 E(VDW )=743.128 E(ELEC)=-13970.035 |
| E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=41.264 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1788.345 E(kin)=6555.903 temperature=500.999 |
| Etotal =-8344.248 grad(E)=34.172 E(BOND)=2019.955 E(ANGL)=1595.996 |
| E(DIHE)=1017.257 E(IMPR)=157.022 E(VDW )=794.667 E(ELEC)=-13977.088 |
| E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=41.233 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.749 E(kin)=40.221 temperature=3.074 |
| Etotal =56.617 grad(E)=0.390 E(BOND)=52.866 E(ANGL)=30.933 |
| E(DIHE)=13.264 E(IMPR)=7.353 E(VDW )=21.730 E(ELEC)=44.729 |
| E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=6.539 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 350 steps -----------------------------
| E(kin)+E(total)=-1280.571 E(kin)=6566.249 temperature=501.790 |
| Etotal =-7846.819 grad(E)=34.725 E(BOND)=2078.387 E(ANGL)=1577.634 |
| E(DIHE)=1061.299 E(IMPR)=157.802 E(VDW )=786.424 E(ELEC)=-13555.343 |
| E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=42.348 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 350 steps -----------------------
| E(kin)+E(total)=391.363 E(kin)=59.838 temperature=4.573 |
| Etotal =390.309 grad(E)=0.651 E(BOND)=68.437 E(ANGL)=50.159 |
| E(DIHE)=82.574 E(IMPR)=10.581 E(VDW )=84.356 E(ELEC)=274.514 |
| E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=7.806 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 426761 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 428432 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 430112 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 431921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 400 at 1.60000 ps --------------------------------
| E(kin)+E(total)=-1947.255 E(kin)=6557.939 temperature=501.155 |
| Etotal =-8505.193 grad(E)=33.558 E(BOND)=1993.835 E(ANGL)=1525.572 |
| E(DIHE)=1009.773 E(IMPR)=158.001 E(VDW )=659.413 E(ELEC)=-13914.912 |
| E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=54.612 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1907.346 E(kin)=6553.723 temperature=500.833 |
| Etotal =-8461.069 grad(E)=33.991 E(BOND)=2000.446 E(ANGL)=1560.257 |
| E(DIHE)=1004.126 E(IMPR)=158.503 E(VDW )=749.816 E(ELEC)=-13985.399 |
| E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=45.659 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.797 E(kin)=38.818 temperature=2.966 |
| Etotal =43.276 grad(E)=0.300 E(BOND)=32.485 E(ANGL)=35.948 |
| E(DIHE)=6.714 E(IMPR)=7.511 E(VDW )=40.765 E(ELEC)=51.040 |
| E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=5.158 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 400 steps -----------------------------
| E(kin)+E(total)=-1358.917 E(kin)=6564.683 temperature=501.670 |
| Etotal =-7923.601 grad(E)=34.633 E(BOND)=2068.645 E(ANGL)=1575.462 |
| E(DIHE)=1054.152 E(IMPR)=157.889 E(VDW )=781.848 E(ELEC)=-13609.100 |
| E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=42.762 |
| E(COUP)=0.000 E(CARB)=0.000 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)=420.798 E(kin)=57.780 temperature=4.416 |
| Etotal =418.091 grad(E)=0.664 E(BOND)=69.961 E(ANGL)=48.949 |
| E(DIHE)=79.557 E(IMPR)=10.250 E(VDW )=81.122 E(ELEC)=294.096 |
| E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=7.605 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 433497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 435080 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 436382 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 437490 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 438738 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 450 at 1.80000 ps --------------------------------
| E(kin)+E(total)=-2072.704 E(kin)=6547.978 temperature=500.394 |
| Etotal =-8620.683 grad(E)=33.376 E(BOND)=2002.897 E(ANGL)=1558.235 |
| E(DIHE)=978.510 E(IMPR)=153.457 E(VDW )=810.603 E(ELEC)=-14169.184 |
| E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=40.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1994.371 E(kin)=6557.125 temperature=501.093 |
| Etotal =-8551.496 grad(E)=33.922 E(BOND)=1992.494 E(ANGL)=1571.839 |
| E(DIHE)=989.786 E(IMPR)=149.094 E(VDW )=747.212 E(ELEC)=-14046.769 |
| E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=40.108 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=57.531 E(kin)=50.183 temperature=3.835 |
| Etotal =77.588 grad(E)=0.483 E(BOND)=41.271 E(ANGL)=38.614 |
| E(DIHE)=11.582 E(IMPR)=5.543 E(VDW )=49.315 E(ELEC)=88.863 |
| E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=8.450 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 450 steps -----------------------------
| E(kin)+E(total)=-1429.523 E(kin)=6563.843 temperature=501.606 |
| Etotal =-7993.367 grad(E)=34.554 E(BOND)=2060.183 E(ANGL)=1575.059 |
| E(DIHE)=1047.000 E(IMPR)=156.912 E(VDW )=778.000 E(ELEC)=-13657.730 |
| E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=42.467 |
| 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 450 steps -----------------------
| E(kin)+E(total)=444.573 E(kin)=57.036 temperature=4.359 |
| Etotal =441.571 grad(E)=0.684 E(BOND)=71.503 E(ANGL)=47.924 |
| E(DIHE)=77.782 E(IMPR)=10.220 E(VDW )=78.983 E(ELEC)=310.932 |
| E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=7.749 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 440175 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 441533 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 442646 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 443702 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 444851 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 446143 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 500 at 2.00000 ps --------------------------------
| E(kin)+E(total)=-2138.681 E(kin)=6574.284 temperature=502.404 |
| Etotal =-8712.965 grad(E)=33.433 E(BOND)=1951.848 E(ANGL)=1536.653 |
| E(DIHE)=973.675 E(IMPR)=153.699 E(VDW )=792.610 E(ELEC)=-14166.796 |
| E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=40.806 |
| 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)=-2076.694 E(kin)=6553.166 temperature=500.790 |
| Etotal =-8629.860 grad(E)=33.804 E(BOND)=1978.282 E(ANGL)=1564.655 |
| E(DIHE)=983.810 E(IMPR)=147.897 E(VDW )=801.355 E(ELEC)=-14146.709 |
| E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=37.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.569 E(kin)=40.493 temperature=3.094 |
| Etotal =52.971 grad(E)=0.357 E(BOND)=39.897 E(ANGL)=34.924 |
| E(DIHE)=10.365 E(IMPR)=6.267 E(VDW )=16.813 E(ELEC)=27.434 |
| E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=4.516 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 500 steps -----------------------------
| E(kin)+E(total)=-1494.241 E(kin)=6562.776 temperature=501.525 |
| Etotal =-8057.016 grad(E)=34.479 E(BOND)=2051.993 E(ANGL)=1574.019 |
| E(DIHE)=1040.681 E(IMPR)=156.011 E(VDW )=780.335 E(ELEC)=-13706.628 |
| E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=41.939 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 500 steps -----------------------
| E(kin)+E(total)=464.383 E(kin)=55.695 temperature=4.256 |
| Etotal =460.683 grad(E)=0.696 E(BOND)=73.241 E(ANGL)=46.891 |
| E(DIHE)=76.258 E(IMPR)=10.259 E(VDW )=75.444 E(ELEC)=329.553 |
| E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=7.654 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 447624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 449118 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 450180 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 451408 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 550 at 2.20000 ps --------------------------------
| E(kin)+E(total)=-2057.791 E(kin)=6507.622 temperature=497.310 |
| Etotal =-8565.412 grad(E)=34.191 E(BOND)=2016.240 E(ANGL)=1506.844 |
| E(DIHE)=973.021 E(IMPR)=159.344 E(VDW )=735.825 E(ELEC)=-14010.536 |
| E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=48.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2038.011 E(kin)=6531.896 temperature=499.165 |
| Etotal =-8569.907 grad(E)=33.905 E(BOND)=1992.661 E(ANGL)=1556.142 |
| E(DIHE)=970.355 E(IMPR)=154.895 E(VDW )=799.338 E(ELEC)=-14086.556 |
| E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=38.704 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=48.130 E(kin)=49.925 temperature=3.815 |
| Etotal =57.118 grad(E)=0.408 E(BOND)=40.272 E(ANGL)=42.097 |
| E(DIHE)=5.318 E(IMPR)=8.160 E(VDW )=46.378 E(ELEC)=37.583 |
| E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=6.465 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 550 steps -----------------------------
| E(kin)+E(total)=-1543.674 E(kin)=6559.968 temperature=501.310 |
| Etotal =-8103.643 grad(E)=34.427 E(BOND)=2046.599 E(ANGL)=1572.394 |
| E(DIHE)=1034.288 E(IMPR)=155.909 E(VDW )=782.063 E(ELEC)=-13741.167 |
| E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=41.645 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 550 steps -----------------------
| E(kin)+E(total)=469.781 E(kin)=55.905 temperature=4.272 |
| Etotal =463.651 grad(E)=0.695 E(BOND)=72.904 E(ANGL)=46.759 |
| E(DIHE)=75.484 E(IMPR)=10.091 E(VDW )=73.483 E(ELEC)=332.851 |
| E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=7.611 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 452488 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 453504 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 454499 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 455551 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 456329 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 600 at 2.40000 ps --------------------------------
| E(kin)+E(total)=-2047.988 E(kin)=6493.751 temperature=496.250 |
| Etotal =-8541.739 grad(E)=34.372 E(BOND)=2036.030 E(ANGL)=1559.503 |
| E(DIHE)=996.999 E(IMPR)=145.234 E(VDW )=738.615 E(ELEC)=-14076.207 |
| E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=47.970 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2050.477 E(kin)=6542.124 temperature=499.946 |
| Etotal =-8592.600 grad(E)=33.919 E(BOND)=1983.708 E(ANGL)=1523.285 |
| E(DIHE)=990.281 E(IMPR)=144.271 E(VDW )=687.219 E(ELEC)=-13968.400 |
| E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=42.325 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.242 E(kin)=38.259 temperature=2.924 |
| Etotal =39.863 grad(E)=0.358 E(BOND)=37.010 E(ANGL)=32.201 |
| E(DIHE)=8.880 E(IMPR)=6.878 E(VDW )=31.788 E(ELEC)=45.133 |
| E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=6.523 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 600 steps -----------------------------
| E(kin)+E(total)=-1585.908 E(kin)=6558.481 temperature=501.196 |
| Etotal =-8144.389 grad(E)=34.385 E(BOND)=2041.358 E(ANGL)=1568.301 |
| E(DIHE)=1030.621 E(IMPR)=154.939 E(VDW )=774.159 E(ELEC)=-13760.103 |
| E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=41.702 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 600 steps -----------------------
| E(kin)+E(total)=471.097 E(kin)=54.875 temperature=4.194 |
| Etotal =464.169 grad(E)=0.688 E(BOND)=72.721 E(ANGL)=47.695 |
| E(DIHE)=73.332 E(IMPR)=10.375 E(VDW )=75.638 E(ELEC)=325.071 |
| E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=7.528 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 457392 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 458082 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 458832 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 459686 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 650 at 2.60000 ps --------------------------------
| E(kin)+E(total)=-2125.806 E(kin)=6505.604 temperature=497.156 |
| Etotal =-8631.410 grad(E)=34.015 E(BOND)=2010.589 E(ANGL)=1524.943 |
| E(DIHE)=977.757 E(IMPR)=130.993 E(VDW )=717.189 E(ELEC)=-14042.468 |
| E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=46.351 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2117.200 E(kin)=6552.036 temperature=500.704 |
| Etotal =-8669.237 grad(E)=33.849 E(BOND)=1986.528 E(ANGL)=1522.866 |
| E(DIHE)=971.652 E(IMPR)=148.924 E(VDW )=680.487 E(ELEC)=-14037.017 |
| E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=52.942 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=51.199 E(kin)=46.772 temperature=3.574 |
| Etotal =61.822 grad(E)=0.301 E(BOND)=37.031 E(ANGL)=39.822 |
| E(DIHE)=9.350 E(IMPR)=6.744 E(VDW )=39.222 E(ELEC)=29.647 |
| E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=5.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 650 steps -----------------------------
| E(kin)+E(total)=-1626.776 E(kin)=6557.986 temperature=501.158 |
| Etotal =-8184.762 grad(E)=34.343 E(BOND)=2037.141 E(ANGL)=1564.806 |
| E(DIHE)=1026.085 E(IMPR)=154.477 E(VDW )=766.953 E(ELEC)=-13781.404 |
| E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=42.566 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 650 steps -----------------------
| E(kin)+E(total)=474.453 E(kin)=54.322 temperature=4.151 |
| Etotal =467.689 grad(E)=0.681 E(BOND)=72.115 E(ANGL)=48.666 |
| E(DIHE)=72.233 E(IMPR)=10.267 E(VDW )=77.604 E(ELEC)=321.022 |
| E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=7.986 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 460536 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 461445 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 462674 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 463180 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 464124 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 700 at 2.80000 ps --------------------------------
| E(kin)+E(total)=-2053.947 E(kin)=6519.784 temperature=498.239 |
| Etotal =-8573.732 grad(E)=34.329 E(BOND)=2056.185 E(ANGL)=1511.313 |
| E(DIHE)=969.399 E(IMPR)=136.248 E(VDW )=704.176 E(ELEC)=-14001.417 |
| E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=47.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2093.911 E(kin)=6534.390 temperature=499.355 |
| Etotal =-8628.301 grad(E)=33.967 E(BOND)=1991.870 E(ANGL)=1491.051 |
| E(DIHE)=973.163 E(IMPR)=136.336 E(VDW )=687.533 E(ELEC)=-13955.027 |
| E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=41.615 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.256 E(kin)=36.531 temperature=2.792 |
| Etotal =39.264 grad(E)=0.225 E(BOND)=39.062 E(ANGL)=27.310 |
| E(DIHE)=4.747 E(IMPR)=6.453 E(VDW )=26.710 E(ELEC)=31.300 |
| E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=5.545 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 700 steps -----------------------------
| E(kin)+E(total)=-1660.143 E(kin)=6556.300 temperature=501.030 |
| Etotal =-8216.443 grad(E)=34.317 E(BOND)=2033.907 E(ANGL)=1559.538 |
| E(DIHE)=1022.305 E(IMPR)=153.181 E(VDW )=761.281 E(ELEC)=-13793.805 |
| E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=42.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 700 steps -----------------------
| E(kin)+E(total)=472.780 E(kin)=53.594 temperature=4.096 |
| Etotal =465.046 grad(E)=0.666 E(BOND)=71.232 E(ANGL)=51.121 |
| E(DIHE)=70.938 E(IMPR)=11.077 E(VDW )=77.856 E(ELEC)=312.672 |
| E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=7.841 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 464776 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 465287 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 466088 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 466940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 750 at 3.00000 ps --------------------------------
| E(kin)+E(total)=-2108.316 E(kin)=6604.740 temperature=504.731 |
| Etotal =-8713.055 grad(E)=33.616 E(BOND)=1953.444 E(ANGL)=1518.500 |
| E(DIHE)=964.833 E(IMPR)=140.989 E(VDW )=607.730 E(ELEC)=-13957.894 |
| E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=51.605 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2099.861 E(kin)=6550.858 temperature=500.614 |
| Etotal =-8650.719 grad(E)=33.963 E(BOND)=1987.941 E(ANGL)=1513.523 |
| E(DIHE)=963.095 E(IMPR)=131.924 E(VDW )=679.469 E(ELEC)=-13978.699 |
| E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=46.170 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.500 E(kin)=36.214 temperature=2.767 |
| Etotal =37.085 grad(E)=0.264 E(BOND)=37.660 E(ANGL)=21.598 |
| E(DIHE)=7.124 E(IMPR)=4.098 E(VDW )=43.074 E(ELEC)=54.116 |
| E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=9.771 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 750 steps -----------------------------
| E(kin)+E(total)=-1689.458 E(kin)=6555.937 temperature=501.002 |
| Etotal =-8245.395 grad(E)=34.293 E(BOND)=2030.843 E(ANGL)=1556.470 |
| E(DIHE)=1018.357 E(IMPR)=151.764 E(VDW )=755.826 E(ELEC)=-13806.132 |
| E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=42.743 |
| 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 750 steps -----------------------
| E(kin)+E(total)=469.770 E(kin)=52.632 temperature=4.022 |
| Etotal =462.252 grad(E)=0.653 E(BOND)=70.440 E(ANGL)=51.009 |
| E(DIHE)=70.130 E(IMPR)=11.989 E(VDW )=78.725 E(ELEC)=305.890 |
| E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=8.036 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 467570 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468003 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468438 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469045 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 800 at 3.20000 ps --------------------------------
| E(kin)+E(total)=-2073.987 E(kin)=6552.035 temperature=500.704 |
| Etotal =-8626.022 grad(E)=34.224 E(BOND)=1998.989 E(ANGL)=1474.532 |
| E(DIHE)=958.771 E(IMPR)=154.948 E(VDW )=540.704 E(ELEC)=-13804.344 |
| E(HARM)=0.000 E(CDIH)=9.551 E(NCS )=0.000 E(NOE )=40.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2080.151 E(kin)=6538.917 temperature=499.701 |
| Etotal =-8619.068 grad(E)=33.984 E(BOND)=1995.514 E(ANGL)=1499.631 |
| E(DIHE)=974.661 E(IMPR)=139.314 E(VDW )=604.132 E(ELEC)=-13881.904 |
| E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=43.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.249 E(kin)=47.496 temperature=3.630 |
| Etotal =48.883 grad(E)=0.200 E(BOND)=44.188 E(ANGL)=44.069 |
| E(DIHE)=8.139 E(IMPR)=6.186 E(VDW )=38.259 E(ELEC)=53.080 |
| E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=3.237 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 800 steps -----------------------------
| E(kin)+E(total)=-1713.876 E(kin)=6554.874 temperature=500.921 |
| Etotal =-8268.750 grad(E)=34.274 E(BOND)=2028.635 E(ANGL)=1552.918 |
| E(DIHE)=1015.626 E(IMPR)=150.986 E(VDW )=746.346 E(ELEC)=-13810.867 |
| E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=42.766 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 800 steps -----------------------
| E(kin)+E(total)=464.634 E(kin)=52.487 temperature=4.011 |
| Etotal =456.785 grad(E)=0.639 E(BOND)=69.619 E(ANGL)=52.441 |
| E(DIHE)=68.752 E(IMPR)=12.093 E(VDW )=85.147 E(ELEC)=297.040 |
| E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=7.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 469521 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470113 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470602 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471043 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471363 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 850 at 3.40000 ps --------------------------------
| E(kin)+E(total)=-2186.294 E(kin)=6602.749 temperature=504.579 |
| Etotal =-8789.043 grad(E)=33.744 E(BOND)=1908.465 E(ANGL)=1494.923 |
| E(DIHE)=957.710 E(IMPR)=141.255 E(VDW )=731.416 E(ELEC)=-14064.628 |
| E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=34.877 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2141.258 E(kin)=6557.269 temperature=501.104 |
| Etotal =-8698.527 grad(E)=33.872 E(BOND)=1995.426 E(ANGL)=1494.073 |
| E(DIHE)=952.539 E(IMPR)=152.135 E(VDW )=651.074 E(ELEC)=-13993.099 |
| E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=42.579 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.338 E(kin)=41.650 temperature=3.183 |
| Etotal =59.047 grad(E)=0.235 E(BOND)=38.500 E(ANGL)=35.131 |
| E(DIHE)=4.615 E(IMPR)=5.194 E(VDW )=51.756 E(ELEC)=91.998 |
| E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=3.746 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 850 steps -----------------------------
| E(kin)+E(total)=-1739.016 E(kin)=6555.015 temperature=500.931 |
| Etotal =-8294.031 grad(E)=34.250 E(BOND)=2026.681 E(ANGL)=1549.456 |
| E(DIHE)=1011.915 E(IMPR)=151.053 E(VDW )=740.741 E(ELEC)=-13821.587 |
| E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=42.755 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 850 steps -----------------------
| E(kin)+E(total)=461.979 E(kin)=51.916 temperature=3.967 |
| Etotal =454.764 grad(E)=0.630 E(BOND)=68.629 E(ANGL)=53.409 |
| E(DIHE)=68.341 E(IMPR)=11.802 E(VDW )=86.508 E(ELEC)=292.197 |
| E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=7.644 |
| 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 471838 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472787 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473369 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 900 at 3.60000 ps --------------------------------
| E(kin)+E(total)=-2257.884 E(kin)=6624.212 temperature=506.219 |
| Etotal =-8882.096 grad(E)=33.769 E(BOND)=1954.427 E(ANGL)=1486.720 |
| E(DIHE)=981.607 E(IMPR)=145.402 E(VDW )=715.650 E(ELEC)=-14221.756 |
| E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=44.194 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2246.483 E(kin)=6553.026 temperature=500.779 |
| Etotal =-8799.509 grad(E)=33.702 E(BOND)=1980.617 E(ANGL)=1495.869 |
| E(DIHE)=972.552 E(IMPR)=146.658 E(VDW )=710.673 E(ELEC)=-14154.308 |
| E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=40.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.306 E(kin)=33.710 temperature=2.576 |
| Etotal =37.768 grad(E)=0.226 E(BOND)=34.910 E(ANGL)=24.353 |
| E(DIHE)=9.778 E(IMPR)=6.534 E(VDW )=33.522 E(ELEC)=57.155 |
| E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=4.098 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 900 steps -----------------------------
| E(kin)+E(total)=-1767.209 E(kin)=6554.904 temperature=500.923 |
| Etotal =-8322.113 grad(E)=34.220 E(BOND)=2024.122 E(ANGL)=1546.479 |
| E(DIHE)=1009.728 E(IMPR)=150.809 E(VDW )=739.071 E(ELEC)=-13840.071 |
| E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=42.655 |
| 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 900 steps -----------------------
| E(kin)+E(total)=463.805 E(kin)=51.077 temperature=3.903 |
| Etotal =456.953 grad(E)=0.627 E(BOND)=68.024 E(ANGL)=53.644 |
| E(DIHE)=67.064 E(IMPR)=11.616 E(VDW )=84.722 E(ELEC)=294.323 |
| E(HARM)=0.000 E(CDIH)=2.617 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 473614 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473989 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474149 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473807 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 950 at 3.80000 ps --------------------------------
| E(kin)+E(total)=-2335.331 E(kin)=6577.761 temperature=502.670 |
| Etotal =-8913.092 grad(E)=33.681 E(BOND)=1955.706 E(ANGL)=1463.731 |
| E(DIHE)=976.832 E(IMPR)=140.237 E(VDW )=660.761 E(ELEC)=-14152.897 |
| E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=40.136 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2316.503 E(kin)=6550.752 temperature=500.606 |
| Etotal =-8867.254 grad(E)=33.609 E(BOND)=1973.276 E(ANGL)=1505.252 |
| E(DIHE)=971.928 E(IMPR)=146.957 E(VDW )=703.141 E(ELEC)=-14215.556 |
| E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=40.914 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.562 E(kin)=38.242 temperature=2.922 |
| Etotal =39.262 grad(E)=0.260 E(BOND)=35.886 E(ANGL)=32.638 |
| E(DIHE)=8.303 E(IMPR)=6.602 E(VDW )=17.372 E(ELEC)=26.735 |
| E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=6.460 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 950 steps -----------------------------
| E(kin)+E(total)=-1796.119 E(kin)=6554.686 temperature=500.906 |
| Etotal =-8350.804 grad(E)=34.187 E(BOND)=2021.446 E(ANGL)=1544.310 |
| E(DIHE)=1007.739 E(IMPR)=150.606 E(VDW )=737.180 E(ELEC)=-13859.834 |
| E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=42.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 950 steps -----------------------
| E(kin)+E(total)=467.823 E(kin)=50.491 temperature=3.859 |
| Etotal =461.211 grad(E)=0.628 E(BOND)=67.679 E(ANGL)=53.545 |
| E(DIHE)=65.846 E(IMPR)=11.440 E(VDW )=82.947 E(ELEC)=298.553 |
| E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=7.462 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 474104 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474147 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474256 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474560 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1000 at 4.00000 ps --------------------------------
| E(kin)+E(total)=-2300.090 E(kin)=6534.593 temperature=499.371 |
| Etotal =-8834.683 grad(E)=33.962 E(BOND)=1920.308 E(ANGL)=1537.336 |
| E(DIHE)=989.440 E(IMPR)=140.456 E(VDW )=672.835 E(ELEC)=-14142.802 |
| E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=43.640 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-2339.267 E(kin)=6537.822 temperature=499.618 |
| Etotal =-8877.089 grad(E)=33.590 E(BOND)=1964.797 E(ANGL)=1515.025 |
| E(DIHE)=983.364 E(IMPR)=136.065 E(VDW )=622.365 E(ELEC)=-14151.740 |
| E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=47.385 |
| 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 50 steps -----------------------
| E(kin)+E(total)=24.144 E(kin)=28.775 temperature=2.199 |
| Etotal =37.762 grad(E)=0.200 E(BOND)=46.596 E(ANGL)=37.193 |
| E(DIHE)=7.979 E(IMPR)=3.871 E(VDW )=24.500 E(ELEC)=43.672 |
| E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=6.999 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1000 steps -----------------------------
| E(kin)+E(total)=-1823.276 E(kin)=6553.842 temperature=500.842 |
| Etotal =-8377.119 grad(E)=34.158 E(BOND)=2018.614 E(ANGL)=1542.845 |
| E(DIHE)=1006.520 E(IMPR)=149.879 E(VDW )=731.439 E(ELEC)=-13874.429 |
| E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=42.804 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1000 steps -----------------------
| E(kin)+E(total)=471.123 E(kin)=49.767 temperature=3.803 |
| Etotal =464.012 grad(E)=0.627 E(BOND)=67.915 E(ANGL)=53.232 |
| E(DIHE)=64.423 E(IMPR)=11.624 E(VDW )=84.808 E(ELEC)=298.027 |
| E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=7.513 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 474375 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474513 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474599 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474526 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1050 at 4.20000 ps --------------------------------
| E(kin)+E(total)=-2276.811 E(kin)=6502.060 temperature=496.885 |
| Etotal =-8778.870 grad(E)=34.123 E(BOND)=1970.049 E(ANGL)=1495.526 |
| E(DIHE)=987.056 E(IMPR)=149.200 E(VDW )=604.600 E(ELEC)=-14036.049 |
| E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=41.085 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2306.787 E(kin)=6538.821 temperature=499.694 |
| Etotal =-8845.608 grad(E)=33.697 E(BOND)=1970.372 E(ANGL)=1511.263 |
| E(DIHE)=983.334 E(IMPR)=138.161 E(VDW )=678.506 E(ELEC)=-14175.199 |
| E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=41.505 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.987 E(kin)=37.470 temperature=2.863 |
| Etotal =41.731 grad(E)=0.270 E(BOND)=53.789 E(ANGL)=27.651 |
| E(DIHE)=5.052 E(IMPR)=6.780 E(VDW )=45.237 E(ELEC)=75.348 |
| E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=5.099 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1050 steps -----------------------------
| E(kin)+E(total)=-1846.301 E(kin)=6553.127 temperature=500.787 |
| Etotal =-8399.428 grad(E)=34.136 E(BOND)=2016.316 E(ANGL)=1541.341 |
| E(DIHE)=1005.416 E(IMPR)=149.321 E(VDW )=728.918 E(ELEC)=-13888.751 |
| E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=42.743 |
| 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 1050 steps -----------------------
| E(kin)+E(total)=471.177 E(kin)=49.355 temperature=3.772 |
| Etotal =463.779 grad(E)=0.623 E(BOND)=68.089 E(ANGL)=52.729 |
| E(DIHE)=63.074 E(IMPR)=11.709 E(VDW )=84.110 E(ELEC)=298.268 |
| E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=7.421 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 474663 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474568 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474484 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474413 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474344 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1100 at 4.40000 ps --------------------------------
| E(kin)+E(total)=-2245.986 E(kin)=6549.171 temperature=500.485 |
| Etotal =-8795.157 grad(E)=33.750 E(BOND)=1900.970 E(ANGL)=1510.662 |
| E(DIHE)=976.313 E(IMPR)=140.279 E(VDW )=618.172 E(ELEC)=-13985.253 |
| E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=37.779 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2268.293 E(kin)=6540.056 temperature=499.788 |
| Etotal =-8808.349 grad(E)=33.725 E(BOND)=1971.601 E(ANGL)=1486.229 |
| E(DIHE)=968.161 E(IMPR)=141.120 E(VDW )=607.132 E(ELEC)=-14028.329 |
| E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=40.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.038 E(kin)=30.191 temperature=2.307 |
| Etotal =31.687 grad(E)=0.187 E(BOND)=42.402 E(ANGL)=23.942 |
| E(DIHE)=15.181 E(IMPR)=2.942 E(VDW )=18.311 E(ELEC)=47.639 |
| E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=6.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1100 steps -----------------------------
| E(kin)+E(total)=-1865.482 E(kin)=6552.533 temperature=500.742 |
| Etotal =-8418.015 grad(E)=34.117 E(BOND)=2014.284 E(ANGL)=1538.836 |
| E(DIHE)=1003.723 E(IMPR)=148.948 E(VDW )=723.383 E(ELEC)=-13895.096 |
| E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=42.625 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1100 steps -----------------------
| E(kin)+E(total)=468.667 E(kin)=48.724 temperature=3.723 |
| Etotal =461.102 grad(E)=0.616 E(BOND)=67.778 E(ANGL)=53.026 |
| E(DIHE)=62.195 E(IMPR)=11.584 E(VDW )=86.091 E(ELEC)=293.033 |
| E(HARM)=0.000 E(CDIH)=2.740 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 474260 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474110 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474253 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474115 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473960 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1150 at 4.60000 ps --------------------------------
| E(kin)+E(total)=-2282.498 E(kin)=6548.084 temperature=500.402 |
| Etotal =-8830.582 grad(E)=33.565 E(BOND)=1924.601 E(ANGL)=1511.484 |
| E(DIHE)=949.864 E(IMPR)=125.609 E(VDW )=705.399 E(ELEC)=-14084.660 |
| E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=32.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2274.157 E(kin)=6546.904 temperature=500.312 |
| Etotal =-8821.061 grad(E)=33.736 E(BOND)=1973.110 E(ANGL)=1489.441 |
| E(DIHE)=965.095 E(IMPR)=138.002 E(VDW )=652.121 E(ELEC)=-14083.276 |
| E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=40.033 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.206 E(kin)=28.675 temperature=2.191 |
| Etotal =31.254 grad(E)=0.275 E(BOND)=41.333 E(ANGL)=22.765 |
| E(DIHE)=9.045 E(IMPR)=4.552 E(VDW )=37.447 E(ELEC)=42.517 |
| E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=8.356 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1150 steps -----------------------------
| E(kin)+E(total)=-1883.251 E(kin)=6552.288 temperature=500.723 |
| Etotal =-8435.539 grad(E)=34.100 E(BOND)=2012.494 E(ANGL)=1536.689 |
| E(DIHE)=1002.043 E(IMPR)=148.473 E(VDW )=720.284 E(ELEC)=-13903.278 |
| E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=42.512 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1150 steps -----------------------
| E(kin)+E(total)=465.892 E(kin)=48.041 temperature=3.671 |
| Etotal =458.442 grad(E)=0.610 E(BOND)=67.371 E(ANGL)=53.043 |
| E(DIHE)=61.365 E(IMPR)=11.586 E(VDW )=85.800 E(ELEC)=289.286 |
| E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=7.452 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473609 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473232 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472722 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472717 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1200 at 4.80000 ps --------------------------------
| E(kin)+E(total)=-2228.292 E(kin)=6514.211 temperature=497.813 |
| Etotal =-8742.503 grad(E)=33.762 E(BOND)=1967.667 E(ANGL)=1509.669 |
| E(DIHE)=961.970 E(IMPR)=146.192 E(VDW )=487.879 E(ELEC)=-13863.317 |
| E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=40.614 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2317.834 E(kin)=6535.574 temperature=499.446 |
| Etotal =-8853.408 grad(E)=33.700 E(BOND)=1970.503 E(ANGL)=1459.274 |
| E(DIHE)=955.550 E(IMPR)=133.889 E(VDW )=591.496 E(ELEC)=-14007.687 |
| E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=38.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.884 E(kin)=46.402 temperature=3.546 |
| Etotal =69.064 grad(E)=0.295 E(BOND)=41.700 E(ANGL)=32.435 |
| E(DIHE)=7.635 E(IMPR)=7.820 E(VDW )=76.376 E(ELEC)=116.146 |
| E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=7.233 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1200 steps -----------------------------
| E(kin)+E(total)=-1901.358 E(kin)=6551.592 temperature=500.670 |
| Etotal =-8452.950 grad(E)=34.084 E(BOND)=2010.744 E(ANGL)=1533.463 |
| E(DIHE)=1000.106 E(IMPR)=147.865 E(VDW )=714.918 E(ELEC)=-13907.628 |
| E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=42.359 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1200 steps -----------------------
| E(kin)+E(total)=464.367 E(kin)=48.090 temperature=3.675 |
| Etotal =456.709 grad(E)=0.605 E(BOND)=67.027 E(ANGL)=54.584 |
| E(DIHE)=60.807 E(IMPR)=11.819 E(VDW )=89.220 E(ELEC)=284.950 |
| E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=7.479 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 472504 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472212 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471999 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471665 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471304 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1250 at 5.00000 ps --------------------------------
| E(kin)+E(total)=-2257.579 E(kin)=6602.515 temperature=504.561 |
| Etotal =-8860.093 grad(E)=33.230 E(BOND)=1958.602 E(ANGL)=1455.338 |
| E(DIHE)=974.161 E(IMPR)=142.150 E(VDW )=591.053 E(ELEC)=-14022.677 |
| E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=33.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2197.255 E(kin)=6548.112 temperature=500.404 |
| Etotal =-8745.367 grad(E)=33.852 E(BOND)=1978.609 E(ANGL)=1489.725 |
| E(DIHE)=981.761 E(IMPR)=136.300 E(VDW )=612.352 E(ELEC)=-13985.456 |
| E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=36.232 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.304 E(kin)=53.244 temperature=4.069 |
| Etotal =70.125 grad(E)=0.458 E(BOND)=56.279 E(ANGL)=31.691 |
| E(DIHE)=10.492 E(IMPR)=4.131 E(VDW )=47.933 E(ELEC)=69.955 |
| E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=6.052 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1250 steps -----------------------------
| E(kin)+E(total)=-1913.194 E(kin)=6551.453 temperature=500.659 |
| Etotal =-8464.647 grad(E)=34.074 E(BOND)=2009.459 E(ANGL)=1531.714 |
| E(DIHE)=999.372 E(IMPR)=147.402 E(VDW )=710.816 E(ELEC)=-13910.741 |
| E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=42.114 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1250 steps -----------------------
| E(kin)+E(total)=458.746 E(kin)=48.311 temperature=3.692 |
| Etotal =451.354 grad(E)=0.602 E(BOND)=66.927 E(ANGL)=54.533 |
| E(DIHE)=59.723 E(IMPR)=11.828 E(VDW )=90.209 E(ELEC)=279.959 |
| E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=7.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 470940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470450 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470114 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469778 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1300 at 5.20000 ps --------------------------------
| E(kin)+E(total)=-2255.185 E(kin)=6550.254 temperature=500.568 |
| Etotal =-8805.439 grad(E)=33.577 E(BOND)=2030.255 E(ANGL)=1469.807 |
| E(DIHE)=974.717 E(IMPR)=140.609 E(VDW )=590.789 E(ELEC)=-14055.626 |
| E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=40.042 |
| 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)=-2226.714 E(kin)=6541.569 temperature=499.904 |
| Etotal =-8768.283 grad(E)=33.772 E(BOND)=1969.441 E(ANGL)=1493.432 |
| E(DIHE)=976.836 E(IMPR)=136.144 E(VDW )=548.990 E(ELEC)=-13944.315 |
| E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=46.429 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.368 E(kin)=36.401 temperature=2.782 |
| Etotal =42.869 grad(E)=0.343 E(BOND)=49.572 E(ANGL)=29.666 |
| E(DIHE)=5.868 E(IMPR)=4.722 E(VDW )=40.667 E(ELEC)=74.998 |
| E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=6.289 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1300 steps -----------------------------
| E(kin)+E(total)=-1925.253 E(kin)=6551.072 temperature=500.630 |
| Etotal =-8476.325 grad(E)=34.063 E(BOND)=2007.920 E(ANGL)=1530.241 |
| E(DIHE)=998.505 E(IMPR)=146.969 E(VDW )=704.591 E(ELEC)=-13912.032 |
| E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.280 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1300 steps -----------------------
| E(kin)+E(total)=453.885 E(kin)=47.946 temperature=3.664 |
| Etotal =446.503 grad(E)=0.597 E(BOND)=66.789 E(ANGL)=54.291 |
| E(DIHE)=58.735 E(IMPR)=11.835 E(VDW )=94.110 E(ELEC)=274.992 |
| E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=7.526 |
| 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 469372 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469074 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468877 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468874 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1350 at 5.40000 ps --------------------------------
| E(kin)+E(total)=-2152.803 E(kin)=6535.878 temperature=499.469 |
| Etotal =-8688.680 grad(E)=34.086 E(BOND)=2038.653 E(ANGL)=1475.867 |
| E(DIHE)=963.766 E(IMPR)=136.010 E(VDW )=590.901 E(ELEC)=-13960.260 |
| E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=59.235 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2235.478 E(kin)=6530.892 temperature=499.088 |
| Etotal =-8766.370 grad(E)=33.861 E(BOND)=1973.217 E(ANGL)=1494.292 |
| E(DIHE)=977.336 E(IMPR)=139.421 E(VDW )=579.635 E(ELEC)=-13979.643 |
| E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=43.334 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=48.813 E(kin)=37.732 temperature=2.883 |
| Etotal =67.094 grad(E)=0.331 E(BOND)=39.299 E(ANGL)=34.267 |
| E(DIHE)=6.760 E(IMPR)=4.121 E(VDW )=15.347 E(ELEC)=54.046 |
| E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=6.536 |
| 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 1350 steps -----------------------------
| E(kin)+E(total)=-1936.742 E(kin)=6550.325 temperature=500.573 |
| Etotal =-8487.067 grad(E)=34.055 E(BOND)=2006.634 E(ANGL)=1528.910 |
| E(DIHE)=997.721 E(IMPR)=146.690 E(VDW )=699.963 E(ELEC)=-13914.537 |
| E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=42.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1350 steps -----------------------
| E(kin)+E(total)=449.336 E(kin)=47.759 temperature=3.650 |
| Etotal =441.756 grad(E)=0.590 E(BOND)=66.300 E(ANGL)=54.111 |
| E(DIHE)=57.790 E(IMPR)=11.728 E(VDW )=95.364 E(ELEC)=270.354 |
| E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=7.494 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 468769 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468822 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468994 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468990 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469466 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1400 at 5.60000 ps --------------------------------
| E(kin)+E(total)=-2099.844 E(kin)=6560.476 temperature=501.349 |
| Etotal =-8660.320 grad(E)=33.998 E(BOND)=2015.394 E(ANGL)=1497.691 |
| E(DIHE)=955.651 E(IMPR)=133.213 E(VDW )=522.733 E(ELEC)=-13835.520 |
| E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=45.441 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2141.875 E(kin)=6537.369 temperature=499.583 |
| Etotal =-8679.244 grad(E)=33.981 E(BOND)=1976.239 E(ANGL)=1499.622 |
| E(DIHE)=973.071 E(IMPR)=131.011 E(VDW )=557.675 E(ELEC)=-13865.958 |
| E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=44.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.650 E(kin)=29.765 temperature=2.275 |
| Etotal =39.294 grad(E)=0.307 E(BOND)=41.685 E(ANGL)=31.199 |
| E(DIHE)=11.308 E(IMPR)=3.812 E(VDW )=24.147 E(ELEC)=55.584 |
| E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=4.666 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1400 steps -----------------------------
| E(kin)+E(total)=-1944.069 E(kin)=6549.862 temperature=500.538 |
| Etotal =-8493.931 grad(E)=34.053 E(BOND)=2005.549 E(ANGL)=1527.864 |
| E(DIHE)=996.841 E(IMPR)=146.130 E(VDW )=694.882 E(ELEC)=-13912.802 |
| E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=42.385 |
| 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 1400 steps -----------------------
| E(kin)+E(total)=442.899 E(kin)=47.296 temperature=3.614 |
| Etotal =435.323 grad(E)=0.583 E(BOND)=65.822 E(ANGL)=53.737 |
| E(DIHE)=56.973 E(IMPR)=11.900 E(VDW )=97.404 E(ELEC)=265.843 |
| E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=7.420 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 469624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469805 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469798 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469854 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1450 at 5.80000 ps --------------------------------
| E(kin)+E(total)=-1971.040 E(kin)=6490.246 temperature=495.982 |
| Etotal =-8461.285 grad(E)=34.325 E(BOND)=2043.010 E(ANGL)=1507.906 |
| E(DIHE)=973.405 E(IMPR)=141.391 E(VDW )=584.170 E(ELEC)=-13750.810 |
| E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=32.275 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2058.524 E(kin)=6525.233 temperature=498.656 |
| Etotal =-8583.757 grad(E)=34.108 E(BOND)=1978.693 E(ANGL)=1508.905 |
| E(DIHE)=963.120 E(IMPR)=141.047 E(VDW )=519.235 E(ELEC)=-13737.817 |
| E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=38.402 |
| 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 50 steps -----------------------
| E(kin)+E(total)=40.988 E(kin)=33.320 temperature=2.546 |
| Etotal =57.963 grad(E)=0.240 E(BOND)=42.994 E(ANGL)=38.457 |
| E(DIHE)=8.178 E(IMPR)=2.656 E(VDW )=46.855 E(ELEC)=54.666 |
| E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=4.124 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1450 steps -----------------------------
| E(kin)+E(total)=-1948.015 E(kin)=6549.013 temperature=500.473 |
| Etotal =-8497.028 grad(E)=34.055 E(BOND)=2004.623 E(ANGL)=1527.210 |
| E(DIHE)=995.678 E(IMPR)=145.955 E(VDW )=688.825 E(ELEC)=-13906.768 |
| E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.248 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1450 steps -----------------------
| E(kin)+E(total)=435.763 E(kin)=47.098 temperature=3.599 |
| Etotal =428.200 grad(E)=0.575 E(BOND)=65.352 E(ANGL)=53.396 |
| E(DIHE)=56.340 E(IMPR)=11.741 E(VDW )=101.308 E(ELEC)=263.359 |
| E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=7.367 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 469864 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469704 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469393 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468993 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1500 at 6.00000 ps --------------------------------
| E(kin)+E(total)=-2046.399 E(kin)=6536.512 temperature=499.517 |
| Etotal =-8582.911 grad(E)=34.170 E(BOND)=2010.643 E(ANGL)=1528.992 |
| E(DIHE)=967.155 E(IMPR)=135.239 E(VDW )=581.130 E(ELEC)=-13850.832 |
| E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=38.358 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1997.433 E(kin)=6552.988 temperature=500.777 |
| Etotal =-8550.420 grad(E)=34.148 E(BOND)=1984.393 E(ANGL)=1537.156 |
| E(DIHE)=973.482 E(IMPR)=141.162 E(VDW )=603.463 E(ELEC)=-13832.995 |
| E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=37.442 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.390 E(kin)=33.479 temperature=2.558 |
| Etotal =46.999 grad(E)=0.246 E(BOND)=46.357 E(ANGL)=28.016 |
| E(DIHE)=3.692 E(IMPR)=3.632 E(VDW )=20.176 E(ELEC)=44.492 |
| E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=5.894 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1500 steps -----------------------------
| E(kin)+E(total)=-1949.663 E(kin)=6549.145 temperature=500.483 |
| Etotal =-8498.808 grad(E)=34.058 E(BOND)=2003.948 E(ANGL)=1527.542 |
| E(DIHE)=994.938 E(IMPR)=145.795 E(VDW )=685.980 E(ELEC)=-13904.309 |
| E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=42.087 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1500 steps -----------------------
| E(kin)+E(total)=428.574 E(kin)=46.713 temperature=3.570 |
| Etotal =421.200 grad(E)=0.567 E(BOND)=64.911 E(ANGL)=52.777 |
| E(DIHE)=55.540 E(IMPR)=11.594 E(VDW )=100.844 E(ELEC)=259.398 |
| E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=7.373 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 468846 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468602 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468561 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468280 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1550 at 6.20000 ps --------------------------------
| E(kin)+E(total)=-2153.244 E(kin)=6527.158 temperature=498.803 |
| Etotal =-8680.402 grad(E)=33.878 E(BOND)=1952.272 E(ANGL)=1487.044 |
| E(DIHE)=961.942 E(IMPR)=126.667 E(VDW )=610.092 E(ELEC)=-13863.158 |
| E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=38.987 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2135.701 E(kin)=6555.540 temperature=500.972 |
| Etotal =-8691.241 grad(E)=33.932 E(BOND)=1968.859 E(ANGL)=1518.506 |
| E(DIHE)=963.951 E(IMPR)=131.772 E(VDW )=604.025 E(ELEC)=-13923.769 |
| E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=39.123 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.315 E(kin)=33.825 temperature=2.585 |
| Etotal =44.112 grad(E)=0.218 E(BOND)=43.384 E(ANGL)=34.273 |
| E(DIHE)=4.034 E(IMPR)=4.261 E(VDW )=25.424 E(ELEC)=50.077 |
| E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=3.676 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1550 steps -----------------------------
| E(kin)+E(total)=-1955.664 E(kin)=6549.352 temperature=500.499 |
| Etotal =-8505.015 grad(E)=34.054 E(BOND)=2002.816 E(ANGL)=1527.250 |
| E(DIHE)=993.939 E(IMPR)=145.342 E(VDW )=683.336 E(ELEC)=-13904.936 |
| E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=41.992 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1550 steps -----------------------
| E(kin)+E(total)=422.962 E(kin)=46.367 temperature=3.543 |
| Etotal =415.819 grad(E)=0.560 E(BOND)=64.627 E(ANGL)=52.307 |
| E(DIHE)=54.915 E(IMPR)=11.697 E(VDW )=100.359 E(ELEC)=255.361 |
| E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=7.302 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 468295 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468125 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468116 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467877 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1600 at 6.40000 ps --------------------------------
| E(kin)+E(total)=-2046.622 E(kin)=6501.708 temperature=496.858 |
| Etotal =-8548.331 grad(E)=34.019 E(BOND)=1988.119 E(ANGL)=1505.098 |
| E(DIHE)=959.322 E(IMPR)=142.930 E(VDW )=522.910 E(ELEC)=-13712.733 |
| E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=40.357 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2053.865 E(kin)=6528.906 temperature=498.936 |
| Etotal =-8582.770 grad(E)=34.058 E(BOND)=1978.183 E(ANGL)=1511.606 |
| E(DIHE)=957.472 E(IMPR)=137.126 E(VDW )=541.008 E(ELEC)=-13752.554 |
| E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=39.584 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.077 E(kin)=42.181 temperature=3.223 |
| Etotal =48.922 grad(E)=0.148 E(BOND)=35.669 E(ANGL)=27.039 |
| E(DIHE)=5.729 E(IMPR)=5.489 E(VDW )=22.696 E(ELEC)=56.344 |
| E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=7.465 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1600 steps -----------------------------
| E(kin)+E(total)=-1958.733 E(kin)=6548.713 temperature=500.450 |
| Etotal =-8507.445 grad(E)=34.054 E(BOND)=2002.047 E(ANGL)=1526.761 |
| E(DIHE)=992.799 E(IMPR)=145.086 E(VDW )=678.888 E(ELEC)=-13900.174 |
| E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=41.917 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1600 steps -----------------------
| E(kin)+E(total)=416.735 E(kin)=46.379 temperature=3.544 |
| Etotal =409.585 grad(E)=0.551 E(BOND)=64.064 E(ANGL)=51.776 |
| E(DIHE)=54.431 E(IMPR)=11.641 E(VDW )=101.915 E(ELEC)=252.930 |
| E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=7.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 467395 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467194 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467019 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467104 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467173 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1650 at 6.60000 ps --------------------------------
| E(kin)+E(total)=-2054.334 E(kin)=6589.507 temperature=503.567 |
| Etotal =-8643.841 grad(E)=34.089 E(BOND)=1967.169 E(ANGL)=1484.908 |
| E(DIHE)=947.166 E(IMPR)=138.246 E(VDW )=459.182 E(ELEC)=-13686.093 |
| E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=41.107 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2006.761 E(kin)=6547.085 temperature=500.325 |
| Etotal =-8553.846 grad(E)=34.114 E(BOND)=1977.097 E(ANGL)=1510.536 |
| E(DIHE)=951.461 E(IMPR)=140.653 E(VDW )=498.569 E(ELEC)=-13675.084 |
| E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=38.075 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.710 E(kin)=41.219 temperature=3.150 |
| Etotal =53.142 grad(E)=0.216 E(BOND)=41.164 E(ANGL)=30.526 |
| E(DIHE)=8.204 E(IMPR)=6.666 E(VDW )=35.445 E(ELEC)=29.883 |
| E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=6.035 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1650 steps -----------------------------
| E(kin)+E(total)=-1960.188 E(kin)=6548.663 temperature=500.446 |
| Etotal =-8508.851 grad(E)=34.056 E(BOND)=2001.290 E(ANGL)=1526.270 |
| E(DIHE)=991.547 E(IMPR)=144.951 E(VDW )=673.424 E(ELEC)=-13893.353 |
| E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=41.800 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1650 steps -----------------------
| E(kin)+E(total)=410.496 E(kin)=46.232 temperature=3.533 |
| Etotal =403.516 grad(E)=0.544 E(BOND)=63.636 E(ANGL)=51.337 |
| E(DIHE)=54.085 E(IMPR)=11.547 E(VDW )=105.192 E(ELEC)=252.093 |
| E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=7.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 467176 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467532 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467753 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468129 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468600 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1700 at 6.80000 ps --------------------------------
| E(kin)+E(total)=-1982.904 E(kin)=6473.702 temperature=494.718 |
| Etotal =-8456.607 grad(E)=34.747 E(BOND)=2085.340 E(ANGL)=1507.730 |
| E(DIHE)=971.465 E(IMPR)=139.021 E(VDW )=581.194 E(ELEC)=-13782.909 |
| E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=31.028 |
| 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)=-2057.723 E(kin)=6532.531 temperature=499.213 |
| Etotal =-8590.254 grad(E)=34.043 E(BOND)=1977.355 E(ANGL)=1518.518 |
| E(DIHE)=959.614 E(IMPR)=141.387 E(VDW )=538.349 E(ELEC)=-13770.345 |
| E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=39.061 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.009 E(kin)=35.346 temperature=2.701 |
| Etotal =52.345 grad(E)=0.236 E(BOND)=38.527 E(ANGL)=33.137 |
| E(DIHE)=9.803 E(IMPR)=5.564 E(VDW )=42.828 E(ELEC)=43.671 |
| E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=4.337 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1700 steps -----------------------------
| E(kin)+E(total)=-1963.057 E(kin)=6548.189 temperature=500.410 |
| Etotal =-8511.246 grad(E)=34.055 E(BOND)=2000.587 E(ANGL)=1526.042 |
| E(DIHE)=990.607 E(IMPR)=144.847 E(VDW )=669.451 E(ELEC)=-13889.736 |
| E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=41.720 |
| 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 1700 steps -----------------------
| E(kin)+E(total)=404.787 E(kin)=46.029 temperature=3.518 |
| Etotal =397.876 grad(E)=0.538 E(BOND)=63.170 E(ANGL)=50.912 |
| E(DIHE)=53.583 E(IMPR)=11.432 E(VDW )=106.371 E(ELEC)=249.339 |
| E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=7.258 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 468961 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469456 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469992 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470481 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1750 at 7.00000 ps --------------------------------
| E(kin)+E(total)=-1998.568 E(kin)=6576.087 temperature=502.542 |
| Etotal =-8574.655 grad(E)=33.844 E(BOND)=1970.572 E(ANGL)=1498.836 |
| E(DIHE)=960.124 E(IMPR)=141.088 E(VDW )=502.041 E(ELEC)=-13685.128 |
| E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=34.144 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1962.249 E(kin)=6545.737 temperature=500.222 |
| Etotal =-8507.985 grad(E)=34.077 E(BOND)=1974.670 E(ANGL)=1539.564 |
| E(DIHE)=963.247 E(IMPR)=139.327 E(VDW )=548.726 E(ELEC)=-13719.433 |
| E(HARM)=0.000 E(CDIH)=6.898 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 50 steps -----------------------
| E(kin)+E(total)=17.931 E(kin)=35.879 temperature=2.742 |
| Etotal =41.904 grad(E)=0.328 E(BOND)=35.012 E(ANGL)=38.079 |
| E(DIHE)=11.424 E(IMPR)=3.931 E(VDW )=35.510 E(ELEC)=29.357 |
| E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.073 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1750 steps -----------------------------
| E(kin)+E(total)=-1963.034 E(kin)=6548.119 temperature=500.404 |
| Etotal =-8511.152 grad(E)=34.056 E(BOND)=1999.846 E(ANGL)=1526.428 |
| E(DIHE)=989.826 E(IMPR)=144.689 E(VDW )=666.002 E(ELEC)=-13884.870 |
| E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=41.642 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1750 steps -----------------------
| E(kin)+E(total)=398.974 E(kin)=45.772 temperature=3.498 |
| Etotal =392.216 grad(E)=0.533 E(BOND)=62.690 E(ANGL)=50.640 |
| E(DIHE)=53.043 E(IMPR)=11.325 E(VDW )=106.920 E(ELEC)=247.433 |
| E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=7.219 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 471028 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471636 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471981 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472900 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1800 at 7.20000 ps --------------------------------
| E(kin)+E(total)=-1992.521 E(kin)=6544.448 temperature=500.124 |
| Etotal =-8536.969 grad(E)=34.126 E(BOND)=1999.557 E(ANGL)=1492.860 |
| E(DIHE)=959.942 E(IMPR)=127.739 E(VDW )=666.446 E(ELEC)=-13834.766 |
| E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=43.449 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1996.391 E(kin)=6541.676 temperature=499.912 |
| Etotal =-8538.067 grad(E)=34.078 E(BOND)=1985.389 E(ANGL)=1502.561 |
| E(DIHE)=955.270 E(IMPR)=131.452 E(VDW )=586.515 E(ELEC)=-13749.454 |
| E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=44.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.680 E(kin)=29.679 temperature=2.268 |
| Etotal =32.921 grad(E)=0.177 E(BOND)=33.963 E(ANGL)=29.159 |
| E(DIHE)=7.714 E(IMPR)=5.998 E(VDW )=69.475 E(ELEC)=86.148 |
| E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=5.774 |
| 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 1800 steps -----------------------------
| E(kin)+E(total)=-1963.960 E(kin)=6547.940 temperature=500.391 |
| Etotal =-8511.900 grad(E)=34.056 E(BOND)=1999.444 E(ANGL)=1525.765 |
| E(DIHE)=988.866 E(IMPR)=144.321 E(VDW )=663.794 E(ELEC)=-13881.108 |
| E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=41.711 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1800 steps -----------------------
| E(kin)+E(total)=393.445 E(kin)=45.415 temperature=3.471 |
| Etotal =386.794 grad(E)=0.526 E(BOND)=62.117 E(ANGL)=50.321 |
| E(DIHE)=52.624 E(IMPR)=11.420 E(VDW )=106.860 E(ELEC)=245.406 |
| E(HARM)=0.000 E(CDIH)=2.675 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 473285 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473622 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474174 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474269 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1850 at 7.40000 ps --------------------------------
| E(kin)+E(total)=-2199.476 E(kin)=6507.411 temperature=497.294 |
| Etotal =-8706.887 grad(E)=33.906 E(BOND)=1935.753 E(ANGL)=1542.902 |
| E(DIHE)=952.472 E(IMPR)=142.975 E(VDW )=680.000 E(ELEC)=-14000.844 |
| E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=32.825 |
| 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)=-2119.848 E(kin)=6567.027 temperature=501.849 |
| Etotal =-8686.875 grad(E)=33.909 E(BOND)=1984.494 E(ANGL)=1496.783 |
| E(DIHE)=963.701 E(IMPR)=135.827 E(VDW )=676.371 E(ELEC)=-13981.973 |
| E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=33.132 |
| 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 50 steps -----------------------
| E(kin)+E(total)=63.969 E(kin)=36.081 temperature=2.757 |
| Etotal =60.747 grad(E)=0.222 E(BOND)=36.701 E(ANGL)=29.202 |
| E(DIHE)=6.337 E(IMPR)=5.397 E(VDW )=28.556 E(ELEC)=74.565 |
| E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=3.289 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1850 steps -----------------------------
| E(kin)+E(total)=-1968.173 E(kin)=6548.456 temperature=500.430 |
| Etotal =-8516.629 grad(E)=34.052 E(BOND)=1999.040 E(ANGL)=1524.982 |
| E(DIHE)=988.186 E(IMPR)=144.092 E(VDW )=664.134 E(ELEC)=-13883.834 |
| E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=41.480 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1850 steps -----------------------
| E(kin)+E(total)=389.056 E(kin)=45.294 temperature=3.461 |
| Etotal =382.715 grad(E)=0.521 E(BOND)=61.616 E(ANGL)=50.089 |
| E(DIHE)=52.079 E(IMPR)=11.383 E(VDW )=105.531 E(ELEC)=242.928 |
| E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=7.252 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 474361 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474564 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474695 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474553 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1900 at 7.60000 ps --------------------------------
| E(kin)+E(total)=-2111.439 E(kin)=6532.234 temperature=499.191 |
| Etotal =-8643.673 grad(E)=34.023 E(BOND)=1916.033 E(ANGL)=1518.854 |
| E(DIHE)=947.342 E(IMPR)=142.020 E(VDW )=668.736 E(ELEC)=-13883.518 |
| E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=45.132 |
| 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)=-2189.674 E(kin)=6533.705 temperature=499.303 |
| Etotal =-8723.378 grad(E)=33.788 E(BOND)=1962.956 E(ANGL)=1508.191 |
| E(DIHE)=956.321 E(IMPR)=135.480 E(VDW )=654.870 E(ELEC)=-13980.926 |
| E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=35.886 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.835 E(kin)=53.295 temperature=4.073 |
| Etotal =66.267 grad(E)=0.270 E(BOND)=35.241 E(ANGL)=28.865 |
| E(DIHE)=7.233 E(IMPR)=5.344 E(VDW )=48.798 E(ELEC)=55.393 |
| E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=3.934 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1900 steps -----------------------------
| E(kin)+E(total)=-1974.002 E(kin)=6548.068 temperature=500.401 |
| Etotal =-8522.070 grad(E)=34.045 E(BOND)=1998.091 E(ANGL)=1524.540 |
| E(DIHE)=987.347 E(IMPR)=143.865 E(VDW )=663.890 E(ELEC)=-13886.389 |
| E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=41.332 |
| 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 1900 steps -----------------------
| E(kin)+E(total)=385.588 E(kin)=45.584 temperature=3.483 |
| Etotal =379.246 grad(E)=0.518 E(BOND)=61.341 E(ANGL)=49.719 |
| E(DIHE)=51.655 E(IMPR)=11.350 E(VDW )=104.444 E(ELEC)=240.382 |
| E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=7.240 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 474638 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474591 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474345 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474433 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474024 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1950 at 7.80000 ps --------------------------------
| E(kin)+E(total)=-2173.598 E(kin)=6561.461 temperature=501.424 |
| Etotal =-8735.059 grad(E)=33.349 E(BOND)=1952.095 E(ANGL)=1485.121 |
| E(DIHE)=963.287 E(IMPR)=137.084 E(VDW )=609.099 E(ELEC)=-13935.086 |
| E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=51.556 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2187.975 E(kin)=6549.944 temperature=500.544 |
| Etotal =-8737.919 grad(E)=33.750 E(BOND)=1960.893 E(ANGL)=1494.068 |
| E(DIHE)=957.559 E(IMPR)=137.012 E(VDW )=618.864 E(ELEC)=-13950.271 |
| E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=39.183 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.781 E(kin)=51.150 temperature=3.909 |
| Etotal =51.222 grad(E)=0.301 E(BOND)=31.204 E(ANGL)=24.526 |
| E(DIHE)=13.150 E(IMPR)=6.032 E(VDW )=38.621 E(ELEC)=38.586 |
| E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=6.578 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1950 steps -----------------------------
| E(kin)+E(total)=-1979.489 E(kin)=6548.116 temperature=500.404 |
| Etotal =-8527.604 grad(E)=34.038 E(BOND)=1997.137 E(ANGL)=1523.758 |
| E(DIHE)=986.583 E(IMPR)=143.689 E(VDW )=662.736 E(ELEC)=-13888.027 |
| E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=41.277 |
| 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 1950 steps -----------------------
| E(kin)+E(total)=382.150 E(kin)=45.736 temperature=3.495 |
| Etotal =375.993 grad(E)=0.515 E(BOND)=61.039 E(ANGL)=49.470 |
| E(DIHE)=51.249 E(IMPR)=11.297 E(VDW )=103.526 E(ELEC)=237.575 |
| E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=7.231 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473721 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473412 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473207 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473032 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 2000 at 8.00000 ps --------------------------------
| E(kin)+E(total)=-1931.336 E(kin)=6568.082 temperature=501.930 |
| Etotal =-8499.418 grad(E)=33.825 E(BOND)=1995.569 E(ANGL)=1497.079 |
| E(DIHE)=963.266 E(IMPR)=130.502 E(VDW )=451.513 E(ELEC)=-13592.250 |
| E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=51.796 |
| 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)=-2066.612 E(kin)=6513.815 temperature=497.783 |
| Etotal =-8580.427 grad(E)=33.916 E(BOND)=1966.130 E(ANGL)=1509.042 |
| E(DIHE)=968.033 E(IMPR)=134.920 E(VDW )=526.570 E(ELEC)=-13735.193 |
| E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=45.357 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=82.914 E(kin)=42.040 temperature=3.213 |
| Etotal =95.025 grad(E)=0.358 E(BOND)=28.211 E(ANGL)=33.742 |
| E(DIHE)=9.330 E(IMPR)=4.199 E(VDW )=46.262 E(ELEC)=111.650 |
| E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=6.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 2000 steps -----------------------------
| E(kin)+E(total)=-1981.667 E(kin)=6547.258 temperature=500.339 |
| Etotal =-8528.925 grad(E)=34.035 E(BOND)=1996.362 E(ANGL)=1523.391 |
| E(DIHE)=986.119 E(IMPR)=143.470 E(VDW )=659.331 E(ELEC)=-13884.207 |
| E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=41.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 2000 steps -----------------------
| E(kin)+E(total)=377.816 E(kin)=45.960 temperature=3.512 |
| Etotal =371.659 grad(E)=0.512 E(BOND)=60.630 E(ANGL)=49.192 |
| E(DIHE)=50.708 E(IMPR)=11.258 E(VDW )=104.667 E(ELEC)=236.457 |
| E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=7.234 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4390
SELRPN: 0 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.01574 0.03057 0.00942
ang. mom. [amu A/ps] : 97458.91595 111176.71639 41547.76428
kin. ener. [Kcal/mol] : 0.33332
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 9163 exclusions, 2702 interactions(1-4) and 6461 GB exclusions
NBONDS: found 472773 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)=-1196.071 E(kin)=6602.630 temperature=504.570 |
| Etotal =-7798.701 grad(E)=33.436 E(BOND)=1966.823 E(ANGL)=1532.163 |
| E(DIHE)=1605.444 E(IMPR)=182.703 E(VDW )=451.513 E(ELEC)=-13592.250 |
| E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=51.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 472765 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472995 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472995 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473011 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1364.119 E(kin)=6606.239 temperature=504.846 |
| Etotal =-7970.358 grad(E)=33.645 E(BOND)=2041.192 E(ANGL)=1489.553 |
| E(DIHE)=1489.899 E(IMPR)=163.764 E(VDW )=509.882 E(ELEC)=-13718.722 |
| E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=49.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1298.856 E(kin)=6564.687 temperature=501.671 |
| Etotal =-7863.543 grad(E)=34.197 E(BOND)=1991.635 E(ANGL)=1515.632 |
| E(DIHE)=1532.452 E(IMPR)=166.290 E(VDW )=504.932 E(ELEC)=-13621.011 |
| E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=42.328 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=51.327 E(kin)=48.760 temperature=3.726 |
| Etotal =63.606 grad(E)=0.457 E(BOND)=39.724 E(ANGL)=48.327 |
| E(DIHE)=27.739 E(IMPR)=6.190 E(VDW )=49.380 E(ELEC)=54.191 |
| E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=7.457 |
| 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 473036 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472977 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472939 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472955 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1515.440 E(kin)=6560.397 temperature=501.343 |
| Etotal =-8075.836 grad(E)=33.986 E(BOND)=1988.372 E(ANGL)=1490.667 |
| E(DIHE)=1502.270 E(IMPR)=171.167 E(VDW )=551.127 E(ELEC)=-13830.716 |
| E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=44.762 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1449.888 E(kin)=6560.998 temperature=501.389 |
| Etotal =-8010.886 grad(E)=34.013 E(BOND)=1983.586 E(ANGL)=1485.936 |
| E(DIHE)=1500.128 E(IMPR)=166.333 E(VDW )=566.939 E(ELEC)=-13760.493 |
| E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=40.804 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.994 E(kin)=48.406 temperature=3.699 |
| Etotal =57.018 grad(E)=0.487 E(BOND)=38.162 E(ANGL)=36.588 |
| E(DIHE)=7.033 E(IMPR)=5.002 E(VDW )=19.849 E(ELEC)=41.972 |
| E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=4.127 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1374.372 E(kin)=6562.842 temperature=501.530 |
| Etotal =-7937.214 grad(E)=34.105 E(BOND)=1987.611 E(ANGL)=1500.784 |
| E(DIHE)=1516.290 E(IMPR)=166.312 E(VDW )=535.936 E(ELEC)=-13690.752 |
| E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=41.566 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=87.362 E(kin)=48.618 temperature=3.715 |
| Etotal =95.267 grad(E)=0.481 E(BOND)=39.158 E(ANGL)=45.360 |
| E(DIHE)=25.897 E(IMPR)=5.627 E(VDW )=48.759 E(ELEC)=84.930 |
| E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=6.074 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473053 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473461 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473490 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1459.856 E(kin)=6501.999 temperature=496.880 |
| Etotal =-7961.855 grad(E)=34.206 E(BOND)=1999.923 E(ANGL)=1558.220 |
| E(DIHE)=1495.080 E(IMPR)=160.291 E(VDW )=640.584 E(ELEC)=-13863.043 |
| E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=41.377 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1485.887 E(kin)=6535.468 temperature=499.438 |
| Etotal =-8021.355 grad(E)=33.932 E(BOND)=1966.782 E(ANGL)=1517.595 |
| E(DIHE)=1505.830 E(IMPR)=160.907 E(VDW )=556.080 E(ELEC)=-13772.649 |
| E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=39.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.657 E(kin)=41.287 temperature=3.155 |
| Etotal =59.360 grad(E)=0.386 E(BOND)=30.985 E(ANGL)=38.008 |
| E(DIHE)=10.604 E(IMPR)=4.666 E(VDW )=53.732 E(ELEC)=41.468 |
| E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=3.992 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1411.544 E(kin)=6553.717 temperature=500.832 |
| Etotal =-7965.261 grad(E)=34.047 E(BOND)=1980.668 E(ANGL)=1506.387 |
| E(DIHE)=1512.803 E(IMPR)=164.510 E(VDW )=542.650 E(ELEC)=-13718.051 |
| E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=40.837 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=91.968 E(kin)=48.068 temperature=3.673 |
| Etotal =93.799 grad(E)=0.459 E(BOND)=37.930 E(ANGL)=43.773 |
| E(DIHE)=22.559 E(IMPR)=5.904 E(VDW )=51.356 E(ELEC)=82.900 |
| E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=5.566 |
| 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 473697 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473579 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473395 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473525 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1505.914 E(kin)=6506.698 temperature=497.239 |
| Etotal =-8012.613 grad(E)=34.333 E(BOND)=1999.685 E(ANGL)=1529.218 |
| E(DIHE)=1524.424 E(IMPR)=155.221 E(VDW )=621.705 E(ELEC)=-13881.383 |
| E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=32.727 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1493.807 E(kin)=6549.604 temperature=500.518 |
| Etotal =-8043.412 grad(E)=33.928 E(BOND)=1977.666 E(ANGL)=1519.791 |
| E(DIHE)=1505.067 E(IMPR)=158.829 E(VDW )=655.045 E(ELEC)=-13904.355 |
| E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=39.959 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.421 E(kin)=48.350 temperature=3.695 |
| Etotal =64.298 grad(E)=0.418 E(BOND)=34.275 E(ANGL)=37.944 |
| E(DIHE)=8.926 E(IMPR)=11.232 E(VDW )=16.329 E(ELEC)=37.807 |
| E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=4.431 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-1432.110 E(kin)=6552.689 temperature=500.754 |
| Etotal =-7984.799 grad(E)=34.018 E(BOND)=1979.917 E(ANGL)=1509.738 |
| E(DIHE)=1510.869 E(IMPR)=163.090 E(VDW )=570.749 E(ELEC)=-13764.627 |
| E(HARM)=0.000 E(CDIH)=4.847 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)=90.284 E(kin)=48.172 temperature=3.681 |
| Etotal =93.688 grad(E)=0.452 E(BOND)=37.073 E(ANGL)=42.786 |
| E(DIHE)=20.318 E(IMPR)=7.983 E(VDW )=66.433 E(ELEC)=109.634 |
| E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=5.318 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00906 -0.01438 -0.00624
ang. mom. [amu A/ps] :-279503.31240 77993.95441 -54418.08429
kin. ener. [Kcal/mol] : 0.08598
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-1615.497 E(kin)=6323.313 temperature=483.225 |
| Etotal =-7938.809 grad(E)=33.986 E(BOND)=1973.404 E(ANGL)=1567.214 |
| E(DIHE)=1524.424 E(IMPR)=217.309 E(VDW )=621.705 E(ELEC)=-13881.383 |
| E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=32.727 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473184 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472753 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472718 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472609 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2069.408 E(kin)=6224.834 temperature=475.699 |
| Etotal =-8294.242 grad(E)=33.548 E(BOND)=1964.852 E(ANGL)=1467.310 |
| E(DIHE)=1501.081 E(IMPR)=194.712 E(VDW )=565.852 E(ELEC)=-14033.129 |
| E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=42.297 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1899.664 E(kin)=6269.757 temperature=479.132 |
| Etotal =-8169.422 grad(E)=34.112 E(BOND)=1958.279 E(ANGL)=1509.393 |
| E(DIHE)=1505.427 E(IMPR)=200.776 E(VDW )=564.066 E(ELEC)=-13954.853 |
| E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=43.121 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=146.084 E(kin)=47.037 temperature=3.595 |
| Etotal =128.009 grad(E)=0.392 E(BOND)=63.118 E(ANGL)=42.307 |
| E(DIHE)=8.062 E(IMPR)=11.082 E(VDW )=27.721 E(ELEC)=47.173 |
| E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=5.888 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 472379 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472500 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472200 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471762 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2081.227 E(kin)=6236.346 temperature=476.579 |
| Etotal =-8317.572 grad(E)=33.811 E(BOND)=1988.296 E(ANGL)=1462.039 |
| E(DIHE)=1521.726 E(IMPR)=179.278 E(VDW )=578.172 E(ELEC)=-14092.625 |
| E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=42.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2047.736 E(kin)=6218.266 temperature=475.197 |
| Etotal =-8266.002 grad(E)=33.901 E(BOND)=1940.360 E(ANGL)=1479.776 |
| E(DIHE)=1509.219 E(IMPR)=187.078 E(VDW )=606.884 E(ELEC)=-14039.235 |
| E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=45.840 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.304 E(kin)=30.860 temperature=2.358 |
| Etotal =32.669 grad(E)=0.194 E(BOND)=44.195 E(ANGL)=30.985 |
| E(DIHE)=6.060 E(IMPR)=6.231 E(VDW )=33.908 E(ELEC)=53.324 |
| E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=5.994 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1973.700 E(kin)=6244.012 temperature=477.165 |
| Etotal =-8217.712 grad(E)=34.006 E(BOND)=1949.319 E(ANGL)=1494.585 |
| E(DIHE)=1507.323 E(IMPR)=193.927 E(VDW )=585.475 E(ELEC)=-13997.044 |
| E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=44.480 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=127.259 E(kin)=47.384 temperature=3.621 |
| Etotal =105.161 grad(E)=0.327 E(BOND)=55.216 E(ANGL)=39.928 |
| E(DIHE)=7.379 E(IMPR)=11.302 E(VDW )=37.649 E(ELEC)=65.684 |
| E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=6.095 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 471652 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471621 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471334 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471442 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2152.897 E(kin)=6226.933 temperature=475.860 |
| Etotal =-8379.830 grad(E)=33.756 E(BOND)=1999.779 E(ANGL)=1469.862 |
| E(DIHE)=1485.910 E(IMPR)=194.326 E(VDW )=559.410 E(ELEC)=-14142.795 |
| E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=49.475 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2126.515 E(kin)=6224.469 temperature=475.671 |
| Etotal =-8350.983 grad(E)=33.783 E(BOND)=1931.428 E(ANGL)=1474.467 |
| E(DIHE)=1505.405 E(IMPR)=188.079 E(VDW )=601.443 E(ELEC)=-14093.635 |
| E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=38.766 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.928 E(kin)=36.476 temperature=2.787 |
| Etotal =42.483 grad(E)=0.279 E(BOND)=50.772 E(ANGL)=30.989 |
| E(DIHE)=7.235 E(IMPR)=7.451 E(VDW )=36.777 E(ELEC)=62.155 |
| E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=6.957 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2024.638 E(kin)=6237.497 temperature=476.667 |
| Etotal =-8262.136 grad(E)=33.932 E(BOND)=1943.355 E(ANGL)=1487.879 |
| E(DIHE)=1506.684 E(IMPR)=191.978 E(VDW )=590.798 E(ELEC)=-14029.241 |
| E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=42.575 |
| 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 150 steps -----------------------
| E(kin)+E(total)=127.319 E(kin)=45.002 temperature=3.439 |
| Etotal =109.183 grad(E)=0.329 E(BOND)=54.433 E(ANGL)=38.378 |
| E(DIHE)=7.387 E(IMPR)=10.548 E(VDW )=38.111 E(ELEC)=78.977 |
| E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=6.939 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 471172 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471027 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471359 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471393 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471324 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2215.460 E(kin)=6186.998 temperature=472.808 |
| Etotal =-8402.458 grad(E)=33.909 E(BOND)=2010.218 E(ANGL)=1461.501 |
| E(DIHE)=1523.808 E(IMPR)=169.159 E(VDW )=565.505 E(ELEC)=-14186.658 |
| E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=46.455 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2192.837 E(kin)=6223.015 temperature=475.560 |
| Etotal =-8415.852 grad(E)=33.673 E(BOND)=1918.923 E(ANGL)=1472.584 |
| E(DIHE)=1516.958 E(IMPR)=178.263 E(VDW )=566.526 E(ELEC)=-14112.627 |
| E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=40.321 |
| 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)=30.185 E(kin)=41.564 temperature=3.176 |
| Etotal =47.991 grad(E)=0.295 E(BOND)=56.468 E(ANGL)=43.253 |
| E(DIHE)=13.323 E(IMPR)=12.161 E(VDW )=18.599 E(ELEC)=49.473 |
| E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=6.724 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-2066.688 E(kin)=6233.877 temperature=476.390 |
| Etotal =-8300.565 grad(E)=33.867 E(BOND)=1937.247 E(ANGL)=1484.055 |
| E(DIHE)=1509.252 E(IMPR)=188.549 E(VDW )=584.730 E(ELEC)=-14050.087 |
| E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=42.012 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=133.003 E(kin)=44.611 temperature=3.409 |
| Etotal =118.097 grad(E)=0.340 E(BOND)=55.958 E(ANGL)=40.202 |
| E(DIHE)=10.251 E(IMPR)=12.478 E(VDW )=35.865 E(ELEC)=81.201 |
| E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=6.955 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : 0.02789 -0.00095 -0.00300
ang. mom. [amu A/ps] : 166666.73861-149136.87696-186439.01056
kin. ener. [Kcal/mol] : 0.20665
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-2452.775 E(kin)=5873.389 temperature=448.842 |
| Etotal =-8326.165 grad(E)=33.614 E(BOND)=1982.914 E(ANGL)=1497.435 |
| E(DIHE)=1523.808 E(IMPR)=236.823 E(VDW )=565.505 E(ELEC)=-14186.658 |
| E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=46.455 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 471320 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471328 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471342 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471522 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2785.452 E(kin)=5954.360 temperature=455.030 |
| Etotal =-8739.812 grad(E)=32.862 E(BOND)=1873.701 E(ANGL)=1446.044 |
| E(DIHE)=1518.810 E(IMPR)=212.377 E(VDW )=672.636 E(ELEC)=-14509.580 |
| E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=41.538 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2604.475 E(kin)=5931.165 temperature=453.257 |
| Etotal =-8535.640 grad(E)=33.085 E(BOND)=1888.876 E(ANGL)=1454.662 |
| E(DIHE)=1524.393 E(IMPR)=214.679 E(VDW )=573.024 E(ELEC)=-14232.233 |
| E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=37.654 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=91.572 E(kin)=40.772 temperature=3.116 |
| Etotal =105.662 grad(E)=0.241 E(BOND)=51.701 E(ANGL)=35.145 |
| E(DIHE)=10.218 E(IMPR)=15.489 E(VDW )=42.426 E(ELEC)=115.437 |
| E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=6.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 471851 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472460 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472590 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2880.573 E(kin)=5854.771 temperature=447.419 |
| Etotal =-8735.344 grad(E)=32.849 E(BOND)=1886.409 E(ANGL)=1482.302 |
| E(DIHE)=1518.813 E(IMPR)=205.700 E(VDW )=667.245 E(ELEC)=-14546.388 |
| E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=40.709 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2877.491 E(kin)=5897.939 temperature=450.718 |
| Etotal =-8775.430 grad(E)=32.667 E(BOND)=1859.398 E(ANGL)=1442.917 |
| E(DIHE)=1521.023 E(IMPR)=208.871 E(VDW )=692.519 E(ELEC)=-14544.979 |
| E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=40.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.579 E(kin)=37.372 temperature=2.856 |
| Etotal =40.814 grad(E)=0.258 E(BOND)=41.854 E(ANGL)=23.670 |
| E(DIHE)=12.688 E(IMPR)=9.008 E(VDW )=17.065 E(ELEC)=35.578 |
| E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=4.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2740.983 E(kin)=5914.552 temperature=451.988 |
| Etotal =-8655.535 grad(E)=32.876 E(BOND)=1874.137 E(ANGL)=1448.790 |
| E(DIHE)=1522.708 E(IMPR)=211.775 E(VDW )=632.772 E(ELEC)=-14388.606 |
| E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=39.280 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=153.052 E(kin)=42.491 temperature=3.247 |
| Etotal =144.187 grad(E)=0.325 E(BOND)=49.291 E(ANGL)=30.532 |
| E(DIHE)=11.642 E(IMPR)=12.998 E(VDW )=67.936 E(ELEC)=178.180 |
| E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=5.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474096 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474619 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475053 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2992.909 E(kin)=5894.827 temperature=450.480 |
| Etotal =-8887.736 grad(E)=32.288 E(BOND)=1851.317 E(ANGL)=1421.347 |
| E(DIHE)=1501.208 E(IMPR)=196.843 E(VDW )=785.372 E(ELEC)=-14691.144 |
| E(HARM)=0.000 E(CDIH)=1.224 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2898.015 E(kin)=5902.870 temperature=451.095 |
| Etotal =-8800.885 grad(E)=32.614 E(BOND)=1857.845 E(ANGL)=1433.644 |
| E(DIHE)=1508.911 E(IMPR)=209.849 E(VDW )=771.063 E(ELEC)=-14630.421 |
| E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=43.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.883 E(kin)=40.592 temperature=3.102 |
| Etotal =67.346 grad(E)=0.269 E(BOND)=45.735 E(ANGL)=35.214 |
| E(DIHE)=7.962 E(IMPR)=6.446 E(VDW )=57.929 E(ELEC)=93.462 |
| E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=3.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2793.327 E(kin)=5910.658 temperature=451.690 |
| Etotal =-8703.985 grad(E)=32.789 E(BOND)=1868.706 E(ANGL)=1443.741 |
| E(DIHE)=1518.109 E(IMPR)=211.133 E(VDW )=678.869 E(ELEC)=-14469.211 |
| E(HARM)=0.000 E(CDIH)=3.869 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 150 steps -----------------------
| E(kin)+E(total)=147.642 E(kin)=42.228 temperature=3.227 |
| Etotal =141.656 grad(E)=0.332 E(BOND)=48.744 E(ANGL)=32.951 |
| E(DIHE)=12.401 E(IMPR)=11.283 E(VDW )=91.899 E(ELEC)=192.540 |
| E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=5.499 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 475414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475605 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476057 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476345 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2915.524 E(kin)=5961.195 temperature=455.552 |
| Etotal =-8876.719 grad(E)=32.421 E(BOND)=1840.975 E(ANGL)=1391.506 |
| E(DIHE)=1490.387 E(IMPR)=215.512 E(VDW )=723.718 E(ELEC)=-14582.560 |
| E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=39.524 |
| 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)=-2969.931 E(kin)=5880.630 temperature=449.395 |
| Etotal =-8850.561 grad(E)=32.520 E(BOND)=1853.125 E(ANGL)=1419.993 |
| E(DIHE)=1501.977 E(IMPR)=199.359 E(VDW )=718.599 E(ELEC)=-14590.488 |
| E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=42.615 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.438 E(kin)=45.654 temperature=3.489 |
| Etotal =62.855 grad(E)=0.155 E(BOND)=36.845 E(ANGL)=30.697 |
| E(DIHE)=5.856 E(IMPR)=8.257 E(VDW )=29.793 E(ELEC)=31.405 |
| E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=5.437 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2837.478 E(kin)=5903.151 temperature=451.116 |
| Etotal =-8740.629 grad(E)=32.721 E(BOND)=1864.811 E(ANGL)=1437.804 |
| E(DIHE)=1514.076 E(IMPR)=208.189 E(VDW )=688.801 E(ELEC)=-14499.530 |
| E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=41.253 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=150.861 E(kin)=45.028 temperature=3.441 |
| Etotal =141.654 grad(E)=0.319 E(BOND)=46.550 E(ANGL)=33.995 |
| E(DIHE)=13.142 E(IMPR)=11.770 E(VDW )=82.776 E(ELEC)=175.522 |
| E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=5.539 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.04227 0.09544 -0.03491
ang. mom. [amu A/ps] : 46432.69187 23079.66832 -55601.50741
kin. ener. [Kcal/mol] : 3.17764
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-3210.112 E(kin)=5572.095 temperature=425.817 |
| Etotal =-8782.206 grad(E)=32.209 E(BOND)=1816.479 E(ANGL)=1424.309 |
| E(DIHE)=1490.387 E(IMPR)=301.717 E(VDW )=723.718 E(ELEC)=-14582.560 |
| E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=39.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476553 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476743 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476741 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476766 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-3528.100 E(kin)=5527.215 temperature=422.387 |
| Etotal =-9055.315 grad(E)=31.537 E(BOND)=1780.498 E(ANGL)=1358.220 |
| E(DIHE)=1508.430 E(IMPR)=207.748 E(VDW )=743.487 E(ELEC)=-14697.410 |
| E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=43.211 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3394.168 E(kin)=5599.402 temperature=427.904 |
| Etotal =-8993.570 grad(E)=31.495 E(BOND)=1761.830 E(ANGL)=1368.440 |
| E(DIHE)=1510.834 E(IMPR)=229.839 E(VDW )=659.992 E(ELEC)=-14572.516 |
| E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=44.662 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=96.219 E(kin)=38.488 temperature=2.941 |
| Etotal =92.878 grad(E)=0.396 E(BOND)=37.056 E(ANGL)=35.094 |
| E(DIHE)=4.767 E(IMPR)=25.487 E(VDW )=33.024 E(ELEC)=41.822 |
| E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=3.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476494 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476544 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476489 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476587 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-3621.026 E(kin)=5488.229 temperature=419.408 |
| Etotal =-9109.255 grad(E)=31.694 E(BOND)=1765.984 E(ANGL)=1374.827 |
| E(DIHE)=1489.046 E(IMPR)=219.004 E(VDW )=636.043 E(ELEC)=-14649.914 |
| E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=50.492 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3556.495 E(kin)=5572.869 temperature=425.876 |
| Etotal =-9129.364 grad(E)=31.259 E(BOND)=1752.103 E(ANGL)=1318.772 |
| E(DIHE)=1504.773 E(IMPR)=212.393 E(VDW )=685.500 E(ELEC)=-14651.944 |
| E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=45.552 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.953 E(kin)=35.259 temperature=2.694 |
| Etotal =60.438 grad(E)=0.341 E(BOND)=28.514 E(ANGL)=22.247 |
| E(DIHE)=9.508 E(IMPR)=6.155 E(VDW )=69.171 E(ELEC)=31.546 |
| E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=11.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-3475.332 E(kin)=5586.136 temperature=426.890 |
| Etotal =-9061.467 grad(E)=31.377 E(BOND)=1756.966 E(ANGL)=1343.606 |
| E(DIHE)=1507.804 E(IMPR)=221.116 E(VDW )=672.746 E(ELEC)=-14612.230 |
| E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=45.107 |
| E(COUP)=0.000 E(CARB)=0.000 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)=110.781 E(kin)=39.220 temperature=2.997 |
| Etotal =103.680 grad(E)=0.388 E(BOND)=33.418 E(ANGL)=38.470 |
| E(DIHE)=8.109 E(IMPR)=20.490 E(VDW )=55.680 E(ELEC)=54.307 |
| E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=8.278 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476752 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476844 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476962 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 477477 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3607.223 E(kin)=5575.874 temperature=426.106 |
| Etotal =-9183.097 grad(E)=31.414 E(BOND)=1726.978 E(ANGL)=1320.112 |
| E(DIHE)=1500.328 E(IMPR)=234.095 E(VDW )=651.848 E(ELEC)=-14670.229 |
| E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=51.329 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3597.164 E(kin)=5560.902 temperature=424.962 |
| Etotal =-9158.066 grad(E)=31.234 E(BOND)=1742.849 E(ANGL)=1326.300 |
| E(DIHE)=1499.050 E(IMPR)=222.385 E(VDW )=628.071 E(ELEC)=-14624.071 |
| E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=43.949 |
| 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)=12.637 E(kin)=36.056 temperature=2.755 |
| Etotal =35.801 grad(E)=0.293 E(BOND)=33.220 E(ANGL)=40.240 |
| E(DIHE)=5.314 E(IMPR)=8.685 E(VDW )=32.809 E(ELEC)=43.278 |
| E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=7.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-3515.942 E(kin)=5577.725 temperature=426.247 |
| Etotal =-9093.667 grad(E)=31.329 E(BOND)=1752.261 E(ANGL)=1337.837 |
| E(DIHE)=1504.886 E(IMPR)=221.539 E(VDW )=657.854 E(ELEC)=-14616.177 |
| E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=44.721 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=107.393 E(kin)=40.004 temperature=3.057 |
| Etotal =98.322 grad(E)=0.365 E(BOND)=34.009 E(ANGL)=39.912 |
| E(DIHE)=8.383 E(IMPR)=17.475 E(VDW )=53.565 E(ELEC)=51.202 |
| E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=7.952 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 478073 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478819 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479681 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480451 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3652.623 E(kin)=5534.447 temperature=422.940 |
| Etotal =-9187.069 grad(E)=31.350 E(BOND)=1771.940 E(ANGL)=1266.593 |
| E(DIHE)=1522.912 E(IMPR)=205.050 E(VDW )=711.964 E(ELEC)=-14719.298 |
| E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=52.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3664.502 E(kin)=5565.844 temperature=425.339 |
| Etotal =-9230.346 grad(E)=31.192 E(BOND)=1742.864 E(ANGL)=1308.960 |
| E(DIHE)=1512.896 E(IMPR)=216.483 E(VDW )=692.759 E(ELEC)=-14747.603 |
| E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=40.867 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.297 E(kin)=33.219 temperature=2.539 |
| Etotal =34.976 grad(E)=0.348 E(BOND)=25.559 E(ANGL)=32.005 |
| E(DIHE)=7.387 E(IMPR)=9.173 E(VDW )=46.016 E(ELEC)=35.759 |
| E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=7.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3553.082 E(kin)=5574.754 temperature=426.020 |
| Etotal =-9127.837 grad(E)=31.295 E(BOND)=1749.912 E(ANGL)=1330.618 |
| E(DIHE)=1506.888 E(IMPR)=220.275 E(VDW )=666.581 E(ELEC)=-14649.034 |
| E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=43.757 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=113.539 E(kin)=38.763 temperature=2.962 |
| Etotal =105.162 grad(E)=0.366 E(BOND)=32.363 E(ANGL)=40.089 |
| E(DIHE)=8.853 E(IMPR)=15.965 E(VDW )=53.942 E(ELEC)=74.327 |
| E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=7.985 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : 0.10875 0.02096 -0.04452
ang. mom. [amu A/ps] :-116350.68181 185668.01968 -31285.79369
kin. ener. [Kcal/mol] : 3.73747
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-3824.472 E(kin)=5274.554 temperature=403.079 |
| Etotal =-9099.026 grad(E)=31.169 E(BOND)=1747.574 E(ANGL)=1296.982 |
| E(DIHE)=1522.912 E(IMPR)=287.070 E(VDW )=711.964 E(ELEC)=-14719.298 |
| E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=52.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480907 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480708 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480784 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480816 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4181.916 E(kin)=5294.368 temperature=404.593 |
| Etotal =-9476.284 grad(E)=31.074 E(BOND)=1713.861 E(ANGL)=1260.394 |
| E(DIHE)=1510.687 E(IMPR)=240.619 E(VDW )=659.441 E(ELEC)=-14901.794 |
| E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=38.975 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4008.775 E(kin)=5279.740 temperature=403.475 |
| Etotal =-9288.515 grad(E)=31.300 E(BOND)=1725.662 E(ANGL)=1311.462 |
| E(DIHE)=1514.947 E(IMPR)=245.191 E(VDW )=673.119 E(ELEC)=-14802.039 |
| E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=40.507 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=116.078 E(kin)=28.718 temperature=2.195 |
| Etotal =117.472 grad(E)=0.327 E(BOND)=34.642 E(ANGL)=27.161 |
| E(DIHE)=6.792 E(IMPR)=14.614 E(VDW )=20.680 E(ELEC)=62.945 |
| E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=4.241 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 481212 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481724 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482199 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4303.354 E(kin)=5241.641 temperature=400.564 |
| Etotal =-9544.995 grad(E)=30.690 E(BOND)=1702.699 E(ANGL)=1253.646 |
| E(DIHE)=1495.789 E(IMPR)=243.121 E(VDW )=705.952 E(ELEC)=-15002.051 |
| E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=55.391 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-4242.498 E(kin)=5247.440 temperature=401.007 |
| Etotal =-9489.937 grad(E)=30.910 E(BOND)=1701.471 E(ANGL)=1277.382 |
| E(DIHE)=1507.374 E(IMPR)=233.333 E(VDW )=710.803 E(ELEC)=-14969.617 |
| E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=46.806 |
| 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 50 steps -----------------------
| E(kin)+E(total)=28.794 E(kin)=28.430 temperature=2.173 |
| Etotal =40.605 grad(E)=0.218 E(BOND)=30.231 E(ANGL)=22.970 |
| E(DIHE)=6.982 E(IMPR)=8.569 E(VDW )=36.287 E(ELEC)=39.759 |
| E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=5.732 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4125.636 E(kin)=5263.590 temperature=402.241 |
| Etotal =-9389.226 grad(E)=31.105 E(BOND)=1713.566 E(ANGL)=1294.422 |
| E(DIHE)=1511.161 E(IMPR)=239.262 E(VDW )=691.961 E(ELEC)=-14885.828 |
| E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=43.656 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=144.250 E(kin)=32.822 temperature=2.508 |
| Etotal =133.667 grad(E)=0.340 E(BOND)=34.688 E(ANGL)=30.382 |
| E(DIHE)=7.860 E(IMPR)=13.366 E(VDW )=35.032 E(ELEC)=98.955 |
| E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=5.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 482599 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483342 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483847 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484499 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4368.776 E(kin)=5217.640 temperature=398.730 |
| Etotal =-9586.415 grad(E)=30.835 E(BOND)=1716.084 E(ANGL)=1262.452 |
| E(DIHE)=1528.112 E(IMPR)=229.190 E(VDW )=763.610 E(ELEC)=-15137.931 |
| E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=49.888 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4348.853 E(kin)=5241.958 temperature=400.588 |
| Etotal =-9590.811 grad(E)=30.719 E(BOND)=1680.301 E(ANGL)=1261.530 |
| E(DIHE)=1517.483 E(IMPR)=224.499 E(VDW )=750.786 E(ELEC)=-15074.914 |
| E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=46.798 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.009 E(kin)=33.029 temperature=2.524 |
| Etotal =41.614 grad(E)=0.301 E(BOND)=35.873 E(ANGL)=26.862 |
| E(DIHE)=9.164 E(IMPR)=11.645 E(VDW )=18.260 E(ELEC)=57.986 |
| E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=6.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4200.042 E(kin)=5256.379 temperature=401.690 |
| Etotal =-9456.421 grad(E)=30.977 E(BOND)=1702.478 E(ANGL)=1283.458 |
| E(DIHE)=1513.268 E(IMPR)=234.341 E(VDW )=711.570 E(ELEC)=-14948.857 |
| E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=44.704 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=158.949 E(kin)=34.436 temperature=2.632 |
| Etotal =146.693 grad(E)=0.375 E(BOND)=38.432 E(ANGL)=33.110 |
| E(DIHE)=8.835 E(IMPR)=14.585 E(VDW )=41.210 E(ELEC)=124.876 |
| E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=6.280 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 485088 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485410 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486568 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4407.471 E(kin)=5216.082 temperature=398.611 |
| Etotal =-9623.553 grad(E)=31.115 E(BOND)=1735.245 E(ANGL)=1284.068 |
| E(DIHE)=1511.336 E(IMPR)=230.583 E(VDW )=783.283 E(ELEC)=-15210.883 |
| E(HARM)=0.000 E(CDIH)=4.031 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4370.461 E(kin)=5240.178 temperature=400.452 |
| Etotal =-9610.639 grad(E)=30.661 E(BOND)=1676.596 E(ANGL)=1280.168 |
| E(DIHE)=1509.996 E(IMPR)=226.451 E(VDW )=792.963 E(ELEC)=-15142.646 |
| E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=42.980 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.372 E(kin)=42.108 temperature=3.218 |
| Etotal =61.309 grad(E)=0.277 E(BOND)=25.202 E(ANGL)=30.966 |
| E(DIHE)=8.335 E(IMPR)=9.108 E(VDW )=19.103 E(ELEC)=70.651 |
| E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=6.247 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-4242.647 E(kin)=5252.329 temperature=401.381 |
| Etotal =-9494.976 grad(E)=30.898 E(BOND)=1696.007 E(ANGL)=1282.636 |
| E(DIHE)=1512.450 E(IMPR)=232.368 E(VDW )=731.918 E(ELEC)=-14997.304 |
| E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=44.273 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=157.898 E(kin)=37.173 temperature=2.841 |
| Etotal =146.759 grad(E)=0.378 E(BOND)=37.312 E(ANGL)=32.619 |
| E(DIHE)=8.827 E(IMPR)=13.855 E(VDW )=51.060 E(ELEC)=141.368 |
| E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=6.316 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.02056 -0.00747 -0.01752
ang. mom. [amu A/ps] :-362711.84325 151569.01375 213823.70818
kin. ener. [Kcal/mol] : 0.20607
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-4525.935 E(kin)=4997.405 temperature=381.900 |
| Etotal =-9523.340 grad(E)=31.005 E(BOND)=1712.720 E(ANGL)=1314.572 |
| E(DIHE)=1511.336 E(IMPR)=322.817 E(VDW )=783.283 E(ELEC)=-15210.883 |
| E(HARM)=0.000 E(CDIH)=4.031 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 |
-------------------------------------------------------------------------------
NBONDS: found 486748 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486674 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486525 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5032.503 E(kin)=4947.389 temperature=378.077 |
| Etotal =-9979.892 grad(E)=29.848 E(BOND)=1661.484 E(ANGL)=1163.580 |
| E(DIHE)=1523.159 E(IMPR)=210.308 E(VDW )=777.072 E(ELEC)=-15358.843 |
| E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=41.682 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4787.659 E(kin)=4968.447 temperature=379.687 |
| Etotal =-9756.107 grad(E)=30.516 E(BOND)=1650.817 E(ANGL)=1245.467 |
| E(DIHE)=1509.644 E(IMPR)=243.908 E(VDW )=758.514 E(ELEC)=-15209.873 |
| E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=42.344 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=143.612 E(kin)=32.762 temperature=2.504 |
| Etotal =144.360 grad(E)=0.429 E(BOND)=37.666 E(ANGL)=44.759 |
| E(DIHE)=5.733 E(IMPR)=20.735 E(VDW )=36.990 E(ELEC)=60.705 |
| E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=5.222 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 486311 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486420 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486413 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486599 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5091.478 E(kin)=4957.226 temperature=378.829 |
| Etotal =-10048.705 grad(E)=29.621 E(BOND)=1669.429 E(ANGL)=1144.893 |
| E(DIHE)=1507.011 E(IMPR)=231.797 E(VDW )=861.002 E(ELEC)=-15513.381 |
| E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=47.198 |
| 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)=-5021.553 E(kin)=4913.850 temperature=375.514 |
| Etotal =-9935.403 grad(E)=30.226 E(BOND)=1629.590 E(ANGL)=1191.321 |
| E(DIHE)=1520.229 E(IMPR)=235.335 E(VDW )=790.874 E(ELEC)=-15353.545 |
| E(HARM)=0.000 E(CDIH)=4.486 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.823 E(kin)=41.847 temperature=3.198 |
| Etotal =53.090 grad(E)=0.440 E(BOND)=37.983 E(ANGL)=35.778 |
| E(DIHE)=7.394 E(IMPR)=10.536 E(VDW )=38.943 E(ELEC)=67.133 |
| E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=2.889 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4904.606 E(kin)=4941.149 temperature=377.600 |
| Etotal =-9845.755 grad(E)=30.371 E(BOND)=1640.203 E(ANGL)=1218.394 |
| E(DIHE)=1514.937 E(IMPR)=239.622 E(VDW )=774.694 E(ELEC)=-15281.709 |
| E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=44.325 |
| 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 100 steps -----------------------
| E(kin)+E(total)=155.650 E(kin)=46.449 temperature=3.550 |
| Etotal =140.947 grad(E)=0.458 E(BOND)=39.286 E(ANGL)=48.730 |
| E(DIHE)=8.472 E(IMPR)=16.995 E(VDW )=41.282 E(ELEC)=96.210 |
| E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=4.662 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 487172 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 487289 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 487773 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 488162 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5167.871 E(kin)=4953.457 temperature=378.541 |
| Etotal =-10121.328 grad(E)=29.593 E(BOND)=1630.404 E(ANGL)=1149.264 |
| E(DIHE)=1523.348 E(IMPR)=217.125 E(VDW )=937.393 E(ELEC)=-15625.252 |
| E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=41.876 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5147.152 E(kin)=4916.766 temperature=375.737 |
| Etotal =-10063.918 grad(E)=30.052 E(BOND)=1620.806 E(ANGL)=1175.611 |
| E(DIHE)=1531.204 E(IMPR)=219.944 E(VDW )=870.749 E(ELEC)=-15533.415 |
| E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=48.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.129 E(kin)=35.862 temperature=2.741 |
| Etotal =51.910 grad(E)=0.309 E(BOND)=35.159 E(ANGL)=27.743 |
| E(DIHE)=8.374 E(IMPR)=7.633 E(VDW )=30.035 E(ELEC)=37.004 |
| E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=6.173 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-4985.455 E(kin)=4933.021 temperature=376.979 |
| Etotal =-9918.476 grad(E)=30.264 E(BOND)=1633.738 E(ANGL)=1204.133 |
| E(DIHE)=1520.359 E(IMPR)=233.063 E(VDW )=806.712 E(ELEC)=-15365.611 |
| E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=45.753 |
| 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 150 steps -----------------------
| E(kin)+E(total)=172.755 E(kin)=44.712 temperature=3.417 |
| Etotal =157.223 grad(E)=0.441 E(BOND)=39.046 E(ANGL)=47.396 |
| E(DIHE)=11.403 E(IMPR)=17.263 E(VDW )=59.052 E(ELEC)=143.898 |
| E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=5.592 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 488578 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 488975 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489408 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489847 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-5270.423 E(kin)=4919.962 temperature=375.981 |
| Etotal =-10190.385 grad(E)=29.471 E(BOND)=1625.895 E(ANGL)=1113.231 |
| E(DIHE)=1527.548 E(IMPR)=201.493 E(VDW )=805.587 E(ELEC)=-15506.754 |
| E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=37.317 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5240.993 E(kin)=4919.143 temperature=375.919 |
| Etotal =-10160.136 grad(E)=29.865 E(BOND)=1610.737 E(ANGL)=1171.383 |
| E(DIHE)=1516.907 E(IMPR)=217.990 E(VDW )=860.867 E(ELEC)=-15587.789 |
| E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=46.125 |
| 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 50 steps -----------------------
| E(kin)+E(total)=28.259 E(kin)=29.096 temperature=2.223 |
| Etotal =32.251 grad(E)=0.287 E(BOND)=36.216 E(ANGL)=27.795 |
| E(DIHE)=3.900 E(IMPR)=8.390 E(VDW )=38.140 E(ELEC)=51.242 |
| E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=5.413 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-5049.339 E(kin)=4929.552 temperature=376.714 |
| Etotal =-9978.891 grad(E)=30.164 E(BOND)=1627.988 E(ANGL)=1195.945 |
| E(DIHE)=1519.496 E(IMPR)=229.294 E(VDW )=820.251 E(ELEC)=-15421.155 |
| E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=45.846 |
| 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 200 steps -----------------------
| E(kin)+E(total)=186.619 E(kin)=41.798 temperature=3.194 |
| Etotal =172.479 grad(E)=0.443 E(BOND)=39.630 E(ANGL)=45.596 |
| E(DIHE)=10.177 E(IMPR)=16.844 E(VDW )=59.405 E(ELEC)=159.505 |
| E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=5.550 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00838 -0.01446 0.06758
ang. mom. [amu A/ps] : 129523.43658 137663.37890 252266.92454
kin. ener. [Kcal/mol] : 1.27117
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-5488.193 E(kin)=4613.275 temperature=352.544 |
| Etotal =-10101.467 grad(E)=29.447 E(BOND)=1607.578 E(ANGL)=1139.868 |
| E(DIHE)=1527.548 E(IMPR)=282.090 E(VDW )=805.587 E(ELEC)=-15506.754 |
| E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=37.317 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 490039 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 490186 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 490637 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5930.933 E(kin)=4572.923 temperature=349.461 |
| Etotal =-10503.855 grad(E)=28.783 E(BOND)=1564.038 E(ANGL)=1122.809 |
| E(DIHE)=1512.218 E(IMPR)=220.027 E(VDW )=803.757 E(ELEC)=-15780.925 |
| E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=53.511 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5746.951 E(kin)=4634.076 temperature=354.134 |
| Etotal =-10381.028 grad(E)=28.819 E(BOND)=1563.275 E(ANGL)=1106.609 |
| E(DIHE)=1521.712 E(IMPR)=233.350 E(VDW )=829.026 E(ELEC)=-15683.231 |
| E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=45.470 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=134.244 E(kin)=35.837 temperature=2.739 |
| Etotal =122.663 grad(E)=0.339 E(BOND)=47.674 E(ANGL)=27.856 |
| E(DIHE)=4.817 E(IMPR)=17.441 E(VDW )=24.674 E(ELEC)=79.944 |
| E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=2.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 490970 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 491435 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 492302 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 493027 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-6089.721 E(kin)=4628.903 temperature=353.739 |
| Etotal =-10718.624 grad(E)=28.204 E(BOND)=1569.853 E(ANGL)=1037.648 |
| E(DIHE)=1524.462 E(IMPR)=211.355 E(VDW )=921.719 E(ELEC)=-16035.629 |
| E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=50.700 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5992.567 E(kin)=4600.102 temperature=351.538 |
| Etotal =-10592.669 grad(E)=28.449 E(BOND)=1541.774 E(ANGL)=1076.651 |
| E(DIHE)=1525.387 E(IMPR)=208.219 E(VDW )=911.816 E(ELEC)=-15904.371 |
| E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=45.693 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.030 E(kin)=26.232 temperature=2.005 |
| Etotal =59.139 grad(E)=0.233 E(BOND)=45.770 E(ANGL)=26.176 |
| E(DIHE)=7.876 E(IMPR)=9.796 E(VDW )=45.651 E(ELEC)=80.124 |
| E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=5.472 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-5869.759 E(kin)=4617.089 temperature=352.836 |
| Etotal =-10486.848 grad(E)=28.634 E(BOND)=1552.524 E(ANGL)=1091.630 |
| E(DIHE)=1523.549 E(IMPR)=220.785 E(VDW )=870.421 E(ELEC)=-15793.801 |
| E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=45.581 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=158.309 E(kin)=35.704 temperature=2.728 |
| Etotal =143.073 grad(E)=0.345 E(BOND)=47.952 E(ANGL)=30.902 |
| E(DIHE)=6.782 E(IMPR)=18.920 E(VDW )=55.317 E(ELEC)=136.496 |
| E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=4.270 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 493826 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 494776 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 495930 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 497005 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6195.473 E(kin)=4570.172 temperature=349.251 |
| Etotal =-10765.645 grad(E)=28.178 E(BOND)=1590.285 E(ANGL)=1062.909 |
| E(DIHE)=1518.250 E(IMPR)=216.745 E(VDW )=1022.564 E(ELEC)=-16216.138 |
| E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=37.056 |
| 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)=-6152.614 E(kin)=4591.730 temperature=350.898 |
| Etotal =-10744.343 grad(E)=28.161 E(BOND)=1526.293 E(ANGL)=1069.608 |
| E(DIHE)=1520.834 E(IMPR)=211.907 E(VDW )=974.560 E(ELEC)=-16095.666 |
| E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=44.631 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.832 E(kin)=21.415 temperature=1.637 |
| Etotal =28.859 grad(E)=0.197 E(BOND)=51.878 E(ANGL)=26.078 |
| E(DIHE)=3.008 E(IMPR)=9.195 E(VDW )=42.151 E(ELEC)=71.159 |
| E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=4.239 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5964.044 E(kin)=4608.636 temperature=352.190 |
| Etotal =-10572.680 grad(E)=28.476 E(BOND)=1543.781 E(ANGL)=1084.289 |
| E(DIHE)=1522.644 E(IMPR)=217.825 E(VDW )=905.134 E(ELEC)=-15894.422 |
| E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=45.265 |
| 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 150 steps -----------------------
| E(kin)+E(total)=186.216 E(kin)=33.847 temperature=2.587 |
| Etotal =169.288 grad(E)=0.377 E(BOND)=50.823 E(ANGL)=31.162 |
| E(DIHE)=5.943 E(IMPR)=16.862 E(VDW )=71.008 E(ELEC)=185.359 |
| E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=4.283 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 498177 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498943 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 499959 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-6162.743 E(kin)=4568.638 temperature=349.133 |
| Etotal =-10731.381 grad(E)=28.057 E(BOND)=1597.811 E(ANGL)=1073.075 |
| E(DIHE)=1492.621 E(IMPR)=218.551 E(VDW )=1062.283 E(ELEC)=-16238.981 |
| E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=58.658 |
| 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)=-6175.280 E(kin)=4576.017 temperature=349.697 |
| Etotal =-10751.297 grad(E)=28.098 E(BOND)=1527.606 E(ANGL)=1091.569 |
| E(DIHE)=1511.249 E(IMPR)=217.791 E(VDW )=1087.798 E(ELEC)=-16235.505 |
| E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=44.811 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.099 E(kin)=28.049 temperature=2.144 |
| Etotal =34.535 grad(E)=0.189 E(BOND)=45.413 E(ANGL)=19.456 |
| E(DIHE)=7.203 E(IMPR)=11.915 E(VDW )=48.097 E(ELEC)=47.258 |
| E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=6.332 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-6016.853 E(kin)=4600.481 temperature=351.567 |
| Etotal =-10617.334 grad(E)=28.382 E(BOND)=1539.737 E(ANGL)=1086.109 |
| E(DIHE)=1519.795 E(IMPR)=217.817 E(VDW )=950.800 E(ELEC)=-15979.693 |
| E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=45.151 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=185.793 E(kin)=35.432 temperature=2.708 |
| Etotal =166.655 grad(E)=0.377 E(BOND)=50.018 E(ANGL)=28.860 |
| E(DIHE)=7.988 E(IMPR)=15.772 E(VDW )=103.035 E(ELEC)=219.409 |
| E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=4.881 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : 0.01075 0.02039 0.03319
ang. mom. [amu A/ps] :-258396.13338-100638.70428 -17872.16908
kin. ener. [Kcal/mol] : 0.42840
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-6390.303 E(kin)=4241.717 temperature=324.150 |
| Etotal =-10632.020 grad(E)=28.096 E(BOND)=1579.984 E(ANGL)=1102.842 |
| E(DIHE)=1492.621 E(IMPR)=305.971 E(VDW )=1062.283 E(ELEC)=-16238.981 |
| E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=58.658 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 500580 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500580 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500688 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-6716.495 E(kin)=4323.054 temperature=330.366 |
| Etotal =-11039.549 grad(E)=27.070 E(BOND)=1525.609 E(ANGL)=1026.100 |
| E(DIHE)=1514.816 E(IMPR)=205.549 E(VDW )=1031.507 E(ELEC)=-16391.152 |
| E(HARM)=0.000 E(CDIH)=1.534 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6574.084 E(kin)=4294.047 temperature=328.149 |
| Etotal =-10868.132 grad(E)=27.564 E(BOND)=1488.594 E(ANGL)=1072.750 |
| E(DIHE)=1518.732 E(IMPR)=227.026 E(VDW )=1041.327 E(ELEC)=-16269.676 |
| E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=50.755 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.384 E(kin)=30.721 temperature=2.348 |
| Etotal =103.067 grad(E)=0.260 E(BOND)=41.706 E(ANGL)=33.242 |
| E(DIHE)=11.023 E(IMPR)=20.870 E(VDW )=18.724 E(ELEC)=66.614 |
| E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=3.610 |
| 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 500863 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500851 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501232 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501292 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-6788.483 E(kin)=4214.202 temperature=322.048 |
| Etotal =-11002.685 grad(E)=27.278 E(BOND)=1495.791 E(ANGL)=1057.326 |
| E(DIHE)=1515.321 E(IMPR)=199.922 E(VDW )=1009.513 E(ELEC)=-16328.884 |
| E(HARM)=0.000 E(CDIH)=1.541 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6773.374 E(kin)=4259.230 temperature=325.489 |
| Etotal =-11032.604 grad(E)=27.306 E(BOND)=1468.464 E(ANGL)=1038.332 |
| E(DIHE)=1512.326 E(IMPR)=210.208 E(VDW )=1006.937 E(ELEC)=-16320.850 |
| E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=49.990 |
| 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 50 steps -----------------------
| E(kin)+E(total)=16.444 E(kin)=26.109 temperature=1.995 |
| Etotal =24.374 grad(E)=0.211 E(BOND)=43.229 E(ANGL)=21.247 |
| E(DIHE)=6.442 E(IMPR)=9.884 E(VDW )=34.038 E(ELEC)=44.947 |
| E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=4.399 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-6673.729 E(kin)=4276.639 temperature=326.819 |
| Etotal =-10950.368 grad(E)=27.435 E(BOND)=1478.529 E(ANGL)=1055.541 |
| E(DIHE)=1515.529 E(IMPR)=218.617 E(VDW )=1024.132 E(ELEC)=-16295.263 |
| E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=50.372 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=125.817 E(kin)=33.403 temperature=2.553 |
| Etotal =111.226 grad(E)=0.270 E(BOND)=43.651 E(ANGL)=32.778 |
| E(DIHE)=9.579 E(IMPR)=18.367 E(VDW )=32.407 E(ELEC)=62.318 |
| E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=4.042 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 501403 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501623 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502072 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6842.935 E(kin)=4271.442 temperature=326.422 |
| Etotal =-11114.377 grad(E)=27.162 E(BOND)=1471.797 E(ANGL)=1041.424 |
| E(DIHE)=1523.701 E(IMPR)=205.002 E(VDW )=1009.724 E(ELEC)=-16421.177 |
| E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=51.986 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6822.124 E(kin)=4261.102 temperature=325.632 |
| Etotal =-11083.226 grad(E)=27.219 E(BOND)=1467.562 E(ANGL)=1030.616 |
| E(DIHE)=1519.573 E(IMPR)=203.668 E(VDW )=1057.736 E(ELEC)=-16412.733 |
| E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=48.177 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.929 E(kin)=24.301 temperature=1.857 |
| Etotal =34.834 grad(E)=0.197 E(BOND)=38.445 E(ANGL)=23.958 |
| E(DIHE)=5.160 E(IMPR)=7.773 E(VDW )=24.772 E(ELEC)=55.989 |
| E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=3.852 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-6723.194 E(kin)=4271.460 temperature=326.423 |
| Etotal =-10994.654 grad(E)=27.363 E(BOND)=1474.873 E(ANGL)=1047.233 |
| E(DIHE)=1516.877 E(IMPR)=213.634 E(VDW )=1035.333 E(ELEC)=-16334.420 |
| E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=49.640 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=125.481 E(kin)=31.533 temperature=2.410 |
| Etotal =112.136 grad(E)=0.268 E(BOND)=42.304 E(ANGL)=32.336 |
| E(DIHE)=8.584 E(IMPR)=17.166 E(VDW )=33.995 E(ELEC)=81.856 |
| E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=4.112 |
| 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 502555 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502997 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503640 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503714 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-6871.663 E(kin)=4279.922 temperature=327.070 |
| Etotal =-11151.585 grad(E)=27.238 E(BOND)=1498.595 E(ANGL)=1018.564 |
| E(DIHE)=1512.520 E(IMPR)=199.508 E(VDW )=927.465 E(ELEC)=-16349.878 |
| E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=38.183 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6891.302 E(kin)=4256.907 temperature=325.311 |
| Etotal =-11148.209 grad(E)=27.076 E(BOND)=1466.523 E(ANGL)=1024.113 |
| E(DIHE)=1515.315 E(IMPR)=201.136 E(VDW )=968.374 E(ELEC)=-16372.910 |
| E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=47.280 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.018 E(kin)=24.971 temperature=1.908 |
| Etotal =27.636 grad(E)=0.198 E(BOND)=38.877 E(ANGL)=19.719 |
| E(DIHE)=6.131 E(IMPR)=8.408 E(VDW )=19.914 E(ELEC)=37.216 |
| E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=5.212 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-6765.221 E(kin)=4267.822 temperature=326.145 |
| Etotal =-11033.043 grad(E)=27.291 E(BOND)=1472.786 E(ANGL)=1041.453 |
| E(DIHE)=1516.487 E(IMPR)=210.510 E(VDW )=1018.593 E(ELEC)=-16344.042 |
| E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=49.050 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=131.260 E(kin)=30.681 temperature=2.345 |
| Etotal =118.503 grad(E)=0.281 E(BOND)=41.631 E(ANGL)=31.332 |
| E(DIHE)=8.070 E(IMPR)=16.370 E(VDW )=42.504 E(ELEC)=75.162 |
| E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=4.530 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.05296 0.01135 -0.03154
ang. mom. [amu A/ps] : 12037.77397 380619.13586 171618.67646
kin. ener. [Kcal/mol] : 1.03046
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-7170.034 E(kin)=3893.679 temperature=297.553 |
| Etotal =-11063.714 grad(E)=27.321 E(BOND)=1480.921 E(ANGL)=1045.714 |
| E(DIHE)=1512.520 E(IMPR)=277.904 E(VDW )=927.465 E(ELEC)=-16349.878 |
| E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=38.183 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 504059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504278 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504412 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7482.190 E(kin)=3972.181 temperature=303.552 |
| Etotal =-11454.371 grad(E)=26.492 E(BOND)=1409.761 E(ANGL)=988.330 |
| E(DIHE)=1521.422 E(IMPR)=195.013 E(VDW )=942.730 E(ELEC)=-16556.427 |
| E(HARM)=0.000 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=44.451 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7353.409 E(kin)=3965.439 temperature=303.037 |
| Etotal =-11318.848 grad(E)=26.741 E(BOND)=1419.519 E(ANGL)=1005.272 |
| E(DIHE)=1526.521 E(IMPR)=208.742 E(VDW )=946.552 E(ELEC)=-16472.343 |
| E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=45.029 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=102.952 E(kin)=29.033 temperature=2.219 |
| Etotal =94.306 grad(E)=0.214 E(BOND)=30.951 E(ANGL)=17.441 |
| E(DIHE)=5.958 E(IMPR)=21.281 E(VDW )=30.411 E(ELEC)=65.096 |
| E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=5.062 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504797 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504970 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505373 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7592.141 E(kin)=3982.097 temperature=304.310 |
| Etotal =-11574.238 grad(E)=26.233 E(BOND)=1393.967 E(ANGL)=946.471 |
| E(DIHE)=1513.378 E(IMPR)=194.990 E(VDW )=1079.271 E(ELEC)=-16756.450 |
| E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=51.816 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7550.196 E(kin)=3939.406 temperature=301.048 |
| Etotal =-11489.601 grad(E)=26.412 E(BOND)=1399.225 E(ANGL)=979.603 |
| E(DIHE)=1519.120 E(IMPR)=197.156 E(VDW )=1050.886 E(ELEC)=-16687.311 |
| E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=49.251 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.890 E(kin)=24.843 temperature=1.899 |
| Etotal =39.750 grad(E)=0.151 E(BOND)=26.151 E(ANGL)=20.949 |
| E(DIHE)=4.248 E(IMPR)=8.713 E(VDW )=45.578 E(ELEC)=77.707 |
| E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=6.709 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7451.802 E(kin)=3952.422 temperature=302.042 |
| Etotal =-11404.225 grad(E)=26.577 E(BOND)=1409.372 E(ANGL)=992.437 |
| E(DIHE)=1522.820 E(IMPR)=202.949 E(VDW )=998.719 E(ELEC)=-16579.827 |
| E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=47.140 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=124.858 E(kin)=29.991 temperature=2.292 |
| Etotal =111.920 grad(E)=0.248 E(BOND)=30.395 E(ANGL)=23.157 |
| E(DIHE)=6.361 E(IMPR)=17.261 E(VDW )=64.981 E(ELEC)=129.193 |
| E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=6.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 506001 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506782 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507546 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 508175 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7686.465 E(kin)=3947.201 temperature=301.643 |
| Etotal =-11633.665 grad(E)=25.949 E(BOND)=1387.780 E(ANGL)=957.164 |
| E(DIHE)=1517.056 E(IMPR)=201.821 E(VDW )=1109.768 E(ELEC)=-16863.257 |
| E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=55.566 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7671.216 E(kin)=3936.129 temperature=300.797 |
| Etotal =-11607.345 grad(E)=26.194 E(BOND)=1394.268 E(ANGL)=961.792 |
| E(DIHE)=1521.774 E(IMPR)=203.851 E(VDW )=1116.477 E(ELEC)=-16858.773 |
| E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=51.511 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.730 E(kin)=22.744 temperature=1.738 |
| Etotal =18.019 grad(E)=0.174 E(BOND)=25.965 E(ANGL)=19.830 |
| E(DIHE)=4.270 E(IMPR)=8.337 E(VDW )=24.255 E(ELEC)=46.708 |
| E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=9.307 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-7524.940 E(kin)=3946.991 temperature=301.627 |
| Etotal =-11471.931 grad(E)=26.449 E(BOND)=1404.338 E(ANGL)=982.222 |
| E(DIHE)=1522.472 E(IMPR)=203.250 E(VDW )=1037.972 E(ELEC)=-16672.809 |
| E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=48.597 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=145.769 E(kin)=28.829 temperature=2.203 |
| Etotal =132.768 grad(E)=0.289 E(BOND)=29.856 E(ANGL)=26.406 |
| E(DIHE)=5.771 E(IMPR)=14.899 E(VDW )=78.055 E(ELEC)=170.721 |
| E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=7.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 508904 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509593 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510467 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7706.799 E(kin)=3937.705 temperature=300.918 |
| Etotal =-11644.503 grad(E)=26.040 E(BOND)=1405.739 E(ANGL)=994.244 |
| E(DIHE)=1516.316 E(IMPR)=208.674 E(VDW )=1132.336 E(ELEC)=-16954.268 |
| E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=47.895 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7699.295 E(kin)=3928.078 temperature=300.182 |
| Etotal =-11627.373 grad(E)=26.168 E(BOND)=1385.243 E(ANGL)=988.139 |
| E(DIHE)=1519.052 E(IMPR)=197.166 E(VDW )=1105.993 E(ELEC)=-16874.933 |
| E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=49.310 |
| 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)=13.930 E(kin)=18.697 temperature=1.429 |
| Etotal =22.859 grad(E)=0.199 E(BOND)=25.026 E(ANGL)=18.317 |
| E(DIHE)=5.634 E(IMPR)=6.759 E(VDW )=34.397 E(ELEC)=52.085 |
| E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=5.603 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7568.529 E(kin)=3942.263 temperature=301.266 |
| Etotal =-11510.792 grad(E)=26.379 E(BOND)=1399.564 E(ANGL)=983.701 |
| E(DIHE)=1521.617 E(IMPR)=201.729 E(VDW )=1054.977 E(ELEC)=-16723.340 |
| E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=48.775 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=147.258 E(kin)=27.889 temperature=2.131 |
| Etotal =133.722 grad(E)=0.296 E(BOND)=29.891 E(ANGL)=24.767 |
| E(DIHE)=5.925 E(IMPR)=13.596 E(VDW )=75.715 E(ELEC)=173.775 |
| E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=7.257 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00383 -0.01933 0.00072
ang. mom. [amu A/ps] : 43412.19956-140845.99247 170683.77475
kin. ener. [Kcal/mol] : 0.10200
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-7863.247 E(kin)=3705.026 temperature=283.137 |
| Etotal =-11568.273 grad(E)=26.215 E(BOND)=1390.106 E(ANGL)=1020.761 |
| E(DIHE)=1516.316 E(IMPR)=274.021 E(VDW )=1132.336 E(ELEC)=-16954.268 |
| E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=47.895 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 510674 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510612 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510490 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-8329.672 E(kin)=3575.857 temperature=273.265 |
| Etotal =-11905.529 grad(E)=26.022 E(BOND)=1414.480 E(ANGL)=934.390 |
| E(DIHE)=1513.823 E(IMPR)=211.403 E(VDW )=1126.782 E(ELEC)=-17170.763 |
| E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=61.224 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8162.677 E(kin)=3654.229 temperature=279.255 |
| Etotal =-11816.906 grad(E)=26.046 E(BOND)=1379.244 E(ANGL)=968.205 |
| E(DIHE)=1522.314 E(IMPR)=204.754 E(VDW )=1106.072 E(ELEC)=-17050.865 |
| E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=51.237 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=149.197 E(kin)=37.416 temperature=2.859 |
| Etotal =124.944 grad(E)=0.317 E(BOND)=24.466 E(ANGL)=29.244 |
| E(DIHE)=6.879 E(IMPR)=13.807 E(VDW )=16.770 E(ELEC)=90.065 |
| E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=5.105 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 510537 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510508 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510633 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-8395.298 E(kin)=3652.865 temperature=279.150 |
| Etotal =-12048.163 grad(E)=25.286 E(BOND)=1349.398 E(ANGL)=929.325 |
| E(DIHE)=1513.150 E(IMPR)=182.590 E(VDW )=1141.562 E(ELEC)=-17223.501 |
| E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=56.301 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8379.950 E(kin)=3607.445 temperature=275.679 |
| Etotal =-11987.396 grad(E)=25.666 E(BOND)=1350.319 E(ANGL)=919.100 |
| E(DIHE)=1522.695 E(IMPR)=197.287 E(VDW )=1110.865 E(ELEC)=-17143.641 |
| E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=53.437 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.562 E(kin)=22.034 temperature=1.684 |
| Etotal =26.454 grad(E)=0.165 E(BOND)=18.083 E(ANGL)=16.917 |
| E(DIHE)=7.247 E(IMPR)=12.482 E(VDW )=20.739 E(ELEC)=28.962 |
| E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=7.611 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8271.314 E(kin)=3630.837 temperature=277.467 |
| Etotal =-11902.151 grad(E)=25.856 E(BOND)=1364.781 E(ANGL)=943.652 |
| E(DIHE)=1522.505 E(IMPR)=201.020 E(VDW )=1108.468 E(ELEC)=-17097.253 |
| E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=52.337 |
| 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 100 steps -----------------------
| E(kin)+E(total)=152.346 E(kin)=38.600 temperature=2.950 |
| Etotal =124.186 grad(E)=0.316 E(BOND)=25.922 E(ANGL)=34.257 |
| E(DIHE)=7.068 E(IMPR)=13.681 E(VDW )=19.011 E(ELEC)=81.407 |
| E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=6.573 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 511016 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511491 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 512118 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8546.699 E(kin)=3604.393 temperature=275.446 |
| Etotal =-12151.092 grad(E)=25.130 E(BOND)=1367.960 E(ANGL)=889.890 |
| E(DIHE)=1526.012 E(IMPR)=194.454 E(VDW )=1240.789 E(ELEC)=-17416.616 |
| E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=45.337 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8498.744 E(kin)=3616.288 temperature=276.355 |
| Etotal =-12115.032 grad(E)=25.421 E(BOND)=1347.286 E(ANGL)=930.738 |
| E(DIHE)=1516.164 E(IMPR)=192.467 E(VDW )=1200.886 E(ELEC)=-17357.938 |
| E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=52.928 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.718 E(kin)=26.230 temperature=2.004 |
| Etotal =40.879 grad(E)=0.193 E(BOND)=24.650 E(ANGL)=18.735 |
| E(DIHE)=6.776 E(IMPR)=10.578 E(VDW )=57.941 E(ELEC)=79.244 |
| E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=5.294 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8347.124 E(kin)=3625.987 temperature=277.096 |
| Etotal =-11973.111 grad(E)=25.711 E(BOND)=1358.949 E(ANGL)=939.348 |
| E(DIHE)=1520.391 E(IMPR)=198.169 E(VDW )=1139.274 E(ELEC)=-17184.148 |
| E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=52.534 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=166.325 E(kin)=35.632 temperature=2.723 |
| Etotal =144.600 grad(E)=0.348 E(BOND)=26.805 E(ANGL)=30.601 |
| E(DIHE)=7.586 E(IMPR)=13.354 E(VDW )=57.079 E(ELEC)=147.013 |
| E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=6.182 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 512999 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 513840 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 514551 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-8529.105 E(kin)=3611.132 temperature=275.961 |
| Etotal =-12140.236 grad(E)=25.476 E(BOND)=1329.307 E(ANGL)=912.164 |
| E(DIHE)=1527.468 E(IMPR)=190.953 E(VDW )=1151.257 E(ELEC)=-17299.593 |
| E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=45.268 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8532.829 E(kin)=3596.852 temperature=274.870 |
| Etotal =-12129.681 grad(E)=25.351 E(BOND)=1346.012 E(ANGL)=913.831 |
| E(DIHE)=1529.923 E(IMPR)=195.925 E(VDW )=1210.001 E(ELEC)=-17376.600 |
| E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=48.846 |
| 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)=9.805 E(kin)=26.387 temperature=2.016 |
| Etotal =27.247 grad(E)=0.293 E(BOND)=21.710 E(ANGL)=19.597 |
| E(DIHE)=5.153 E(IMPR)=10.077 E(VDW )=34.293 E(ELEC)=38.897 |
| E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=3.730 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8393.550 E(kin)=3618.704 temperature=276.540 |
| Etotal =-12012.254 grad(E)=25.621 E(BOND)=1355.715 E(ANGL)=932.968 |
| E(DIHE)=1522.774 E(IMPR)=197.608 E(VDW )=1156.956 E(ELEC)=-17232.261 |
| E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=51.612 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=165.040 E(kin)=35.853 temperature=2.740 |
| Etotal =143.052 grad(E)=0.369 E(BOND)=26.232 E(ANGL)=30.338 |
| E(DIHE)=8.175 E(IMPR)=12.652 E(VDW )=60.626 E(ELEC)=153.403 |
| E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=5.890 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00355 -0.03270 0.01008
ang. mom. [amu A/ps] : -46878.72152 128597.31932 -31357.25658
kin. ener. [Kcal/mol] : 0.31049
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-8821.104 E(kin)=3249.357 temperature=248.314 |
| Etotal =-12070.461 grad(E)=25.846 E(BOND)=1312.203 E(ANGL)=937.457 |
| E(DIHE)=1527.468 E(IMPR)=252.540 E(VDW )=1151.257 E(ELEC)=-17299.593 |
| E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=45.268 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 515216 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 515037 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 515158 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-9173.134 E(kin)=3310.135 temperature=252.959 |
| Etotal =-12483.269 grad(E)=24.747 E(BOND)=1241.716 E(ANGL)=854.823 |
| E(DIHE)=1533.000 E(IMPR)=195.199 E(VDW )=1218.814 E(ELEC)=-17579.018 |
| E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=50.995 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-9032.508 E(kin)=3315.710 temperature=253.385 |
| Etotal =-12348.218 grad(E)=24.794 E(BOND)=1294.059 E(ANGL)=866.649 |
| E(DIHE)=1534.405 E(IMPR)=198.060 E(VDW )=1206.743 E(ELEC)=-17503.284 |
| E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=53.066 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.589 E(kin)=29.190 temperature=2.231 |
| Etotal =96.920 grad(E)=0.364 E(BOND)=22.567 E(ANGL)=24.999 |
| E(DIHE)=5.349 E(IMPR)=13.878 E(VDW )=16.972 E(ELEC)=83.708 |
| E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=4.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 515260 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 515506 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 516004 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-9254.714 E(kin)=3317.975 temperature=253.558 |
| Etotal =-12572.689 grad(E)=24.371 E(BOND)=1241.137 E(ANGL)=834.328 |
| E(DIHE)=1508.786 E(IMPR)=193.234 E(VDW )=1231.368 E(ELEC)=-17643.772 |
| E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=60.438 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9223.332 E(kin)=3281.212 temperature=250.749 |
| Etotal =-12504.545 grad(E)=24.439 E(BOND)=1274.465 E(ANGL)=848.794 |
| E(DIHE)=1524.850 E(IMPR)=181.629 E(VDW )=1198.428 E(ELEC)=-17590.512 |
| E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=55.545 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.837 E(kin)=25.355 temperature=1.938 |
| Etotal =30.583 grad(E)=0.254 E(BOND)=20.338 E(ANGL)=17.918 |
| E(DIHE)=7.903 E(IMPR)=9.563 E(VDW )=26.470 E(ELEC)=34.046 |
| E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=5.778 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-9127.920 E(kin)=3298.461 temperature=252.067 |
| Etotal =-12426.381 grad(E)=24.617 E(BOND)=1284.262 E(ANGL)=857.722 |
| E(DIHE)=1529.628 E(IMPR)=189.844 E(VDW )=1202.585 E(ELEC)=-17546.898 |
| E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=54.305 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=122.754 E(kin)=32.326 temperature=2.470 |
| Etotal =106.179 grad(E)=0.360 E(BOND)=23.610 E(ANGL)=23.510 |
| E(DIHE)=8.268 E(IMPR)=14.475 E(VDW )=22.620 E(ELEC)=77.364 |
| E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=5.428 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 516551 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 517446 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 518283 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-9417.496 E(kin)=3271.659 temperature=250.019 |
| Etotal =-12689.155 grad(E)=23.927 E(BOND)=1253.403 E(ANGL)=848.923 |
| E(DIHE)=1511.446 E(IMPR)=173.115 E(VDW )=1363.444 E(ELEC)=-17884.881 |
| E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=41.512 |
| 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)=-9341.830 E(kin)=3289.796 temperature=251.405 |
| Etotal =-12631.626 grad(E)=24.244 E(BOND)=1266.364 E(ANGL)=825.797 |
| E(DIHE)=1513.496 E(IMPR)=173.895 E(VDW )=1300.610 E(ELEC)=-17766.542 |
| E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=53.139 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=49.277 E(kin)=18.896 temperature=1.444 |
| Etotal =50.660 grad(E)=0.190 E(BOND)=18.612 E(ANGL)=18.235 |
| E(DIHE)=3.652 E(IMPR)=8.094 E(VDW )=47.223 E(ELEC)=84.789 |
| E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=3.055 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-9199.223 E(kin)=3295.573 temperature=251.846 |
| Etotal =-12494.796 grad(E)=24.492 E(BOND)=1278.296 E(ANGL)=847.080 |
| E(DIHE)=1524.251 E(IMPR)=184.528 E(VDW )=1235.260 E(ELEC)=-17620.113 |
| E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=53.917 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=144.995 E(kin)=28.851 temperature=2.205 |
| Etotal =133.164 grad(E)=0.360 E(BOND)=23.628 E(ANGL)=26.567 |
| E(DIHE)=10.385 E(IMPR)=14.766 E(VDW )=56.743 E(ELEC)=130.795 |
| E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=4.802 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 519029 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 519555 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520403 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-9424.341 E(kin)=3258.269 temperature=248.996 |
| Etotal =-12682.611 grad(E)=24.183 E(BOND)=1264.140 E(ANGL)=830.909 |
| E(DIHE)=1519.759 E(IMPR)=181.138 E(VDW )=1382.896 E(ELEC)=-17904.700 |
| E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=41.288 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9408.634 E(kin)=3271.990 temperature=250.044 |
| Etotal =-12680.624 grad(E)=24.191 E(BOND)=1267.157 E(ANGL)=832.927 |
| E(DIHE)=1511.223 E(IMPR)=174.173 E(VDW )=1376.498 E(ELEC)=-17886.606 |
| E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=41.646 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.855 E(kin)=23.239 temperature=1.776 |
| Etotal =27.711 grad(E)=0.165 E(BOND)=19.136 E(ANGL)=16.241 |
| E(DIHE)=3.244 E(IMPR)=11.766 E(VDW )=23.247 E(ELEC)=36.658 |
| E(HARM)=0.000 E(CDIH)=1.009 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-9251.576 E(kin)=3289.677 temperature=251.396 |
| Etotal =-12541.253 grad(E)=24.417 E(BOND)=1275.512 E(ANGL)=843.542 |
| E(DIHE)=1520.994 E(IMPR)=181.939 E(VDW )=1270.570 E(ELEC)=-17686.736 |
| E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=50.849 |
| 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)=155.144 E(kin)=29.387 temperature=2.246 |
| Etotal =141.302 grad(E)=0.348 E(BOND)=23.098 E(ANGL)=25.156 |
| E(DIHE)=10.740 E(IMPR)=14.773 E(VDW )=79.311 E(ELEC)=162.734 |
| E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=7.074 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : 0.06442 0.04448 0.01562
ang. mom. [amu A/ps] : -15975.23063-155096.43626 -57999.42931
kin. ener. [Kcal/mol] : 1.67161
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-9675.888 E(kin)=2936.567 temperature=224.411 |
| Etotal =-12612.455 grad(E)=24.795 E(BOND)=1250.022 E(ANGL)=854.910 |
| E(DIHE)=1519.759 E(IMPR)=241.411 E(VDW )=1382.896 E(ELEC)=-17904.700 |
| E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=41.288 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 520767 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520961 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521031 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10023.076 E(kin)=3010.203 temperature=230.038 |
| Etotal =-13033.280 grad(E)=23.228 E(BOND)=1190.778 E(ANGL)=763.312 |
| E(DIHE)=1524.678 E(IMPR)=166.844 E(VDW )=1343.948 E(ELEC)=-18070.414 |
| E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=46.607 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9863.642 E(kin)=2987.883 temperature=228.333 |
| Etotal =-12851.524 grad(E)=23.812 E(BOND)=1232.726 E(ANGL)=792.643 |
| E(DIHE)=1518.560 E(IMPR)=182.308 E(VDW )=1360.075 E(ELEC)=-17986.643 |
| E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=46.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=91.975 E(kin)=30.172 temperature=2.306 |
| Etotal =91.113 grad(E)=0.425 E(BOND)=21.305 E(ANGL)=25.814 |
| E(DIHE)=4.627 E(IMPR)=11.900 E(VDW )=14.047 E(ELEC)=54.951 |
| E(HARM)=0.000 E(CDIH)=1.055 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 |
-------------------------------------------------------------------------------
NBONDS: found 521317 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521665 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10066.779 E(kin)=2995.432 temperature=228.910 |
| Etotal =-13062.211 grad(E)=22.761 E(BOND)=1174.608 E(ANGL)=748.546 |
| E(DIHE)=1527.268 E(IMPR)=170.812 E(VDW )=1303.279 E(ELEC)=-18048.289 |
| E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=59.711 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10048.125 E(kin)=2948.651 temperature=225.335 |
| Etotal =-12996.776 grad(E)=23.439 E(BOND)=1212.538 E(ANGL)=765.593 |
| E(DIHE)=1517.720 E(IMPR)=177.515 E(VDW )=1348.457 E(ELEC)=-18077.734 |
| E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=57.698 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.447 E(kin)=30.132 temperature=2.303 |
| Etotal =31.975 grad(E)=0.418 E(BOND)=22.256 E(ANGL)=24.152 |
| E(DIHE)=5.689 E(IMPR)=7.289 E(VDW )=18.579 E(ELEC)=21.070 |
| E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=3.545 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-9955.883 E(kin)=2968.267 temperature=226.834 |
| Etotal =-12924.150 grad(E)=23.626 E(BOND)=1222.632 E(ANGL)=779.118 |
| E(DIHE)=1518.140 E(IMPR)=179.912 E(VDW )=1354.266 E(ELEC)=-18032.189 |
| E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=52.240 |
| 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 100 steps -----------------------
| E(kin)+E(total)=113.061 E(kin)=35.971 temperature=2.749 |
| Etotal =99.682 grad(E)=0.461 E(BOND)=24.011 E(ANGL)=28.421 |
| E(DIHE)=5.202 E(IMPR)=10.155 E(VDW )=17.464 E(ELEC)=61.694 |
| E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=6.418 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 522007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522256 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522495 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10101.344 E(kin)=2929.303 temperature=223.856 |
| Etotal =-13030.647 grad(E)=23.513 E(BOND)=1221.219 E(ANGL)=765.067 |
| E(DIHE)=1527.672 E(IMPR)=177.599 E(VDW )=1377.723 E(ELEC)=-18153.041 |
| E(HARM)=0.000 E(CDIH)=0.150 E(NCS )=0.000 E(NOE )=52.964 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-10092.824 E(kin)=2948.016 temperature=225.286 |
| Etotal =-13040.840 grad(E)=23.330 E(BOND)=1207.189 E(ANGL)=768.057 |
| E(DIHE)=1528.579 E(IMPR)=176.695 E(VDW )=1300.223 E(ELEC)=-18073.566 |
| E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=50.166 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.708 E(kin)=21.923 temperature=1.675 |
| Etotal =25.724 grad(E)=0.341 E(BOND)=19.223 E(ANGL)=21.056 |
| E(DIHE)=3.734 E(IMPR)=7.801 E(VDW )=49.315 E(ELEC)=55.719 |
| E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=3.500 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10001.530 E(kin)=2961.516 temperature=226.318 |
| Etotal =-12963.047 grad(E)=23.527 E(BOND)=1217.484 E(ANGL)=775.431 |
| E(DIHE)=1521.619 E(IMPR)=178.839 E(VDW )=1336.252 E(ELEC)=-18045.981 |
| E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=51.549 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=112.966 E(kin)=33.376 temperature=2.551 |
| Etotal =99.352 grad(E)=0.447 E(BOND)=23.675 E(ANGL)=26.711 |
| E(DIHE)=6.849 E(IMPR)=9.557 E(VDW )=40.780 E(ELEC)=62.871 |
| E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=5.701 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 522943 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 523469 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 523940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10138.904 E(kin)=2910.702 temperature=222.435 |
| Etotal =-13049.606 grad(E)=23.443 E(BOND)=1230.486 E(ANGL)=769.836 |
| E(DIHE)=1523.631 E(IMPR)=191.218 E(VDW )=1290.516 E(ELEC)=-18111.260 |
| E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=53.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10135.883 E(kin)=2948.608 temperature=225.331 |
| Etotal =-13084.491 grad(E)=23.250 E(BOND)=1208.852 E(ANGL)=762.101 |
| E(DIHE)=1525.987 E(IMPR)=174.759 E(VDW )=1353.792 E(ELEC)=-18166.033 |
| E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=54.049 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.117 E(kin)=20.575 temperature=1.572 |
| Etotal =25.680 grad(E)=0.259 E(BOND)=24.504 E(ANGL)=16.061 |
| E(DIHE)=3.237 E(IMPR)=7.629 E(VDW )=31.872 E(ELEC)=42.095 |
| E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.762 |
| E(COUP)=0.000 E(CARB)=0.000 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)=-10035.118 E(kin)=2958.289 temperature=226.071 |
| Etotal =-12993.408 grad(E)=23.458 E(BOND)=1215.326 E(ANGL)=772.099 |
| E(DIHE)=1522.711 E(IMPR)=177.819 E(VDW )=1340.637 E(ELEC)=-18075.994 |
| E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=52.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=114.311 E(kin)=31.186 temperature=2.383 |
| Etotal =101.653 grad(E)=0.425 E(BOND)=24.176 E(ANGL)=25.158 |
| E(DIHE)=6.432 E(IMPR)=9.283 E(VDW )=39.483 E(ELEC)=78.166 |
| E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=5.240 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00480 -0.02078 0.01469
ang. mom. [amu A/ps] : -73234.29467 -7722.19995 38245.58640
kin. ener. [Kcal/mol] : 0.17593
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-10432.186 E(kin)=2594.228 temperature=198.250 |
| Etotal =-13026.414 grad(E)=23.565 E(BOND)=1217.045 E(ANGL)=793.082 |
| E(DIHE)=1523.631 E(IMPR)=204.605 E(VDW )=1290.516 E(ELEC)=-18111.260 |
| E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=53.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 523986 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 523992 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10773.077 E(kin)=2634.971 temperature=201.363 |
| Etotal =-13408.047 grad(E)=21.971 E(BOND)=1167.077 E(ANGL)=699.598 |
| E(DIHE)=1533.667 E(IMPR)=154.860 E(VDW )=1353.511 E(ELEC)=-18363.269 |
| E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=45.325 |
| 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)=-10622.794 E(kin)=2659.046 temperature=203.203 |
| Etotal =-13281.841 grad(E)=22.494 E(BOND)=1162.705 E(ANGL)=733.181 |
| E(DIHE)=1529.738 E(IMPR)=162.182 E(VDW )=1329.962 E(ELEC)=-18249.901 |
| E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=48.555 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=111.993 E(kin)=23.071 temperature=1.763 |
| Etotal =104.958 grad(E)=0.322 E(BOND)=16.982 E(ANGL)=24.291 |
| E(DIHE)=3.508 E(IMPR)=7.472 E(VDW )=16.447 E(ELEC)=84.369 |
| E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=4.245 |
| 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 523933 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 524029 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 524177 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10849.440 E(kin)=2628.978 temperature=200.905 |
| Etotal =-13478.418 grad(E)=22.181 E(BOND)=1148.167 E(ANGL)=707.148 |
| E(DIHE)=1518.220 E(IMPR)=155.929 E(VDW )=1353.134 E(ELEC)=-18419.453 |
| E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=56.052 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10817.360 E(kin)=2626.673 temperature=200.729 |
| Etotal =-13444.032 grad(E)=22.053 E(BOND)=1143.634 E(ANGL)=705.554 |
| E(DIHE)=1524.570 E(IMPR)=156.464 E(VDW )=1367.798 E(ELEC)=-18397.891 |
| E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=53.910 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.829 E(kin)=20.347 temperature=1.555 |
| Etotal =30.772 grad(E)=0.187 E(BOND)=18.489 E(ANGL)=15.813 |
| E(DIHE)=3.547 E(IMPR)=6.217 E(VDW )=11.839 E(ELEC)=29.546 |
| E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=2.935 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10720.077 E(kin)=2642.859 temperature=201.966 |
| Etotal =-13362.936 grad(E)=22.274 E(BOND)=1153.169 E(ANGL)=719.368 |
| E(DIHE)=1527.154 E(IMPR)=159.323 E(VDW )=1348.880 E(ELEC)=-18323.896 |
| E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=51.232 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=126.762 E(kin)=27.114 temperature=2.072 |
| Etotal =112.063 grad(E)=0.343 E(BOND)=20.150 E(ANGL)=24.715 |
| E(DIHE)=4.373 E(IMPR)=7.444 E(VDW )=23.732 E(ELEC)=97.318 |
| E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=4.526 |
| 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 524549 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 525428 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 526067 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10914.159 E(kin)=2605.456 temperature=199.108 |
| Etotal =-13519.615 grad(E)=21.902 E(BOND)=1111.587 E(ANGL)=715.012 |
| E(DIHE)=1522.937 E(IMPR)=149.494 E(VDW )=1398.507 E(ELEC)=-18469.631 |
| E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=51.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10898.205 E(kin)=2624.230 temperature=200.543 |
| Etotal =-13522.435 grad(E)=21.857 E(BOND)=1137.586 E(ANGL)=708.970 |
| E(DIHE)=1527.310 E(IMPR)=150.877 E(VDW )=1374.674 E(ELEC)=-18478.531 |
| E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=54.765 |
| 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)=20.859 E(kin)=20.518 temperature=1.568 |
| Etotal =24.548 grad(E)=0.263 E(BOND)=14.483 E(ANGL)=16.230 |
| E(DIHE)=2.943 E(IMPR)=5.359 E(VDW )=23.409 E(ELEC)=40.724 |
| E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=3.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10779.453 E(kin)=2636.650 temperature=201.492 |
| Etotal =-13416.103 grad(E)=22.135 E(BOND)=1147.975 E(ANGL)=715.902 |
| E(DIHE)=1527.206 E(IMPR)=156.508 E(VDW )=1357.478 E(ELEC)=-18375.441 |
| E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=52.410 |
| 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)=133.823 E(kin)=26.600 temperature=2.033 |
| Etotal =119.274 grad(E)=0.374 E(BOND)=19.864 E(ANGL)=22.783 |
| E(DIHE)=3.955 E(IMPR)=7.897 E(VDW )=26.571 E(ELEC)=110.365 |
| E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=4.552 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 526908 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527779 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10958.412 E(kin)=2591.838 temperature=198.067 |
| Etotal =-13550.250 grad(E)=22.078 E(BOND)=1129.267 E(ANGL)=719.267 |
| E(DIHE)=1523.953 E(IMPR)=160.925 E(VDW )=1445.446 E(ELEC)=-18578.694 |
| E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=48.816 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10930.439 E(kin)=2622.716 temperature=200.427 |
| Etotal =-13553.154 grad(E)=21.820 E(BOND)=1138.729 E(ANGL)=703.663 |
| E(DIHE)=1518.741 E(IMPR)=157.269 E(VDW )=1416.434 E(ELEC)=-18538.560 |
| E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=48.566 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.007 E(kin)=25.613 temperature=1.957 |
| Etotal =41.194 grad(E)=0.290 E(BOND)=12.359 E(ANGL)=18.224 |
| E(DIHE)=2.527 E(IMPR)=6.082 E(VDW )=13.618 E(ELEC)=34.286 |
| E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.985 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10817.199 E(kin)=2633.166 temperature=201.225 |
| Etotal =-13450.366 grad(E)=22.056 E(BOND)=1145.663 E(ANGL)=712.842 |
| E(DIHE)=1525.090 E(IMPR)=156.698 E(VDW )=1372.217 E(ELEC)=-18416.221 |
| E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=51.449 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=134.083 E(kin)=27.039 temperature=2.066 |
| Etotal =120.895 grad(E)=0.380 E(BOND)=18.712 E(ANGL)=22.370 |
| E(DIHE)=5.173 E(IMPR)=7.492 E(VDW )=35.037 E(ELEC)=120.076 |
| E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=4.532 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : 0.00241 -0.00661 -0.00899
ang. mom. [amu A/ps] : 111366.71938 -34946.38894-107470.28525
kin. ener. [Kcal/mol] : 0.03420
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-11183.555 E(kin)=2350.945 temperature=179.658 |
| Etotal =-13534.500 grad(E)=22.121 E(BOND)=1117.150 E(ANGL)=742.041 |
| E(DIHE)=1523.953 E(IMPR)=166.017 E(VDW )=1445.446 E(ELEC)=-18578.694 |
| E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=48.816 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 528194 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527953 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527566 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-11623.286 E(kin)=2316.690 temperature=177.040 |
| Etotal =-13939.977 grad(E)=20.562 E(BOND)=1043.618 E(ANGL)=651.111 |
| E(DIHE)=1518.628 E(IMPR)=146.593 E(VDW )=1420.317 E(ELEC)=-18776.082 |
| E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=53.720 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11441.117 E(kin)=2342.665 temperature=179.025 |
| Etotal =-13783.782 grad(E)=21.227 E(BOND)=1084.030 E(ANGL)=675.140 |
| E(DIHE)=1520.956 E(IMPR)=152.942 E(VDW )=1419.601 E(ELEC)=-18688.537 |
| E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=50.295 |
| 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)=123.867 E(kin)=22.798 temperature=1.742 |
| Etotal =108.207 grad(E)=0.310 E(BOND)=19.666 E(ANGL)=21.751 |
| E(DIHE)=2.382 E(IMPR)=8.029 E(VDW )=7.652 E(ELEC)=69.011 |
| E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=2.850 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 527703 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527834 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-11652.851 E(kin)=2283.237 temperature=174.484 |
| Etotal =-13936.088 grad(E)=20.988 E(BOND)=1079.347 E(ANGL)=649.372 |
| E(DIHE)=1512.457 E(IMPR)=149.523 E(VDW )=1442.239 E(ELEC)=-18824.707 |
| E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=50.651 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11631.636 E(kin)=2293.489 temperature=175.267 |
| Etotal =-13925.124 grad(E)=20.826 E(BOND)=1061.294 E(ANGL)=654.333 |
| E(DIHE)=1522.369 E(IMPR)=143.994 E(VDW )=1475.945 E(ELEC)=-18836.165 |
| E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=51.189 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.840 E(kin)=15.434 temperature=1.179 |
| Etotal =20.898 grad(E)=0.126 E(BOND)=14.203 E(ANGL)=13.586 |
| E(DIHE)=4.638 E(IMPR)=7.703 E(VDW )=31.297 E(ELEC)=42.137 |
| E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.347 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-11536.377 E(kin)=2318.077 temperature=177.146 |
| Etotal =-13854.453 grad(E)=21.027 E(BOND)=1072.662 E(ANGL)=664.736 |
| E(DIHE)=1521.662 E(IMPR)=148.468 E(VDW )=1447.773 E(ELEC)=-18762.351 |
| E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=50.742 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=129.775 E(kin)=31.362 temperature=2.397 |
| Etotal =105.201 grad(E)=0.310 E(BOND)=20.578 E(ANGL)=20.907 |
| E(DIHE)=3.754 E(IMPR)=9.051 E(VDW )=36.231 E(ELEC)=93.368 |
| E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.648 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 528218 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 528768 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 529407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-11709.723 E(kin)=2326.022 temperature=177.754 |
| Etotal =-14035.745 grad(E)=20.558 E(BOND)=1042.274 E(ANGL)=637.841 |
| E(DIHE)=1521.643 E(IMPR)=153.042 E(VDW )=1420.686 E(ELEC)=-18868.426 |
| E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=55.859 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11686.476 E(kin)=2297.726 temperature=175.591 |
| Etotal =-13984.202 grad(E)=20.679 E(BOND)=1053.643 E(ANGL)=653.174 |
| E(DIHE)=1516.576 E(IMPR)=146.882 E(VDW )=1435.272 E(ELEC)=-18846.396 |
| E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=55.005 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.644 E(kin)=16.036 temperature=1.225 |
| Etotal =20.225 grad(E)=0.138 E(BOND)=14.969 E(ANGL)=14.611 |
| E(DIHE)=3.536 E(IMPR)=6.726 E(VDW )=11.822 E(ELEC)=21.026 |
| E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=1.572 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-11586.410 E(kin)=2311.293 temperature=176.628 |
| Etotal =-13897.703 grad(E)=20.911 E(BOND)=1066.322 E(ANGL)=660.882 |
| E(DIHE)=1519.967 E(IMPR)=147.939 E(VDW )=1443.606 E(ELEC)=-18790.366 |
| E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=52.163 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=127.695 E(kin)=28.870 temperature=2.206 |
| Etotal =106.092 grad(E)=0.312 E(BOND)=20.914 E(ANGL)=19.806 |
| E(DIHE)=4.394 E(IMPR)=8.382 E(VDW )=30.926 E(ELEC)=86.768 |
| E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=3.088 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 530215 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531011 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-11757.539 E(kin)=2289.171 temperature=174.937 |
| Etotal =-14046.709 grad(E)=20.431 E(BOND)=1064.535 E(ANGL)=633.917 |
| E(DIHE)=1508.946 E(IMPR)=152.317 E(VDW )=1556.915 E(ELEC)=-19018.419 |
| E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=53.090 |
| 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)=-11742.708 E(kin)=2294.995 temperature=175.383 |
| Etotal =-14037.703 grad(E)=20.515 E(BOND)=1054.866 E(ANGL)=646.527 |
| E(DIHE)=1515.585 E(IMPR)=142.216 E(VDW )=1495.120 E(ELEC)=-18947.654 |
| E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=53.911 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.625 E(kin)=16.970 temperature=1.297 |
| Etotal =17.781 grad(E)=0.149 E(BOND)=12.437 E(ANGL)=12.769 |
| E(DIHE)=3.263 E(IMPR)=7.190 E(VDW )=50.684 E(ELEC)=67.772 |
| E(HARM)=0.000 E(CDIH)=0.706 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)=-11625.484 E(kin)=2307.219 temperature=176.317 |
| Etotal =-13932.703 grad(E)=20.812 E(BOND)=1063.458 E(ANGL)=657.293 |
| E(DIHE)=1518.871 E(IMPR)=146.509 E(VDW )=1456.485 E(ELEC)=-18829.688 |
| E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=52.600 |
| 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)=129.783 E(kin)=27.329 temperature=2.088 |
| Etotal =110.434 grad(E)=0.329 E(BOND)=19.782 E(ANGL)=19.329 |
| E(DIHE)=4.555 E(IMPR)=8.471 E(VDW )=43.094 E(ELEC)=106.928 |
| E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=3.287 |
| E(COUP)=0.000 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] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00479 -0.00973 0.01089
ang. mom. [amu A/ps] : -46332.04767 -12000.48909 -18542.92346
kin. ener. [Kcal/mol] : 0.06197
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-12090.220 E(kin)=1936.394 temperature=147.978 |
| Etotal =-14026.614 grad(E)=20.549 E(BOND)=1057.934 E(ANGL)=655.662 |
| E(DIHE)=1508.946 E(IMPR)=157.268 E(VDW )=1556.915 E(ELEC)=-19018.419 |
| E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=53.090 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 531654 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531643 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-12365.215 E(kin)=1987.236 temperature=151.864 |
| Etotal =-14352.450 grad(E)=19.187 E(BOND)=961.352 E(ANGL)=573.506 |
| E(DIHE)=1509.651 E(IMPR)=138.282 E(VDW )=1515.477 E(ELEC)=-19109.535 |
| E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=57.576 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12265.472 E(kin)=1997.136 temperature=152.620 |
| Etotal =-14262.608 grad(E)=19.312 E(BOND)=1010.350 E(ANGL)=587.655 |
| E(DIHE)=1511.501 E(IMPR)=140.414 E(VDW )=1525.781 E(ELEC)=-19092.903 |
| E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=52.943 |
| 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)=80.022 E(kin)=27.566 temperature=2.107 |
| Etotal =66.683 grad(E)=0.369 E(BOND)=22.978 E(ANGL)=18.358 |
| E(DIHE)=3.682 E(IMPR)=7.384 E(VDW )=16.372 E(ELEC)=38.195 |
| E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=3.940 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 531793 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 532192 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 532925 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-12447.948 E(kin)=1966.704 temperature=150.295 |
| Etotal =-14414.652 grad(E)=18.914 E(BOND)=992.428 E(ANGL)=574.651 |
| E(DIHE)=1514.389 E(IMPR)=137.676 E(VDW )=1538.750 E(ELEC)=-19224.460 |
| E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=48.663 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12408.472 E(kin)=1972.336 temperature=150.725 |
| Etotal =-14380.808 grad(E)=18.985 E(BOND)=997.189 E(ANGL)=578.748 |
| E(DIHE)=1512.592 E(IMPR)=137.076 E(VDW )=1512.803 E(ELEC)=-19176.924 |
| E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=56.622 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.237 E(kin)=16.796 temperature=1.284 |
| Etotal =26.606 grad(E)=0.213 E(BOND)=16.620 E(ANGL)=12.689 |
| E(DIHE)=3.921 E(IMPR)=5.842 E(VDW )=18.943 E(ELEC)=45.108 |
| E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=3.744 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-12336.972 E(kin)=1984.736 temperature=151.673 |
| Etotal =-14321.708 grad(E)=19.149 E(BOND)=1003.769 E(ANGL)=583.202 |
| E(DIHE)=1512.046 E(IMPR)=138.745 E(VDW )=1519.292 E(ELEC)=-19134.914 |
| E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=54.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=92.409 E(kin)=25.976 temperature=1.985 |
| Etotal =77.911 grad(E)=0.343 E(BOND)=21.105 E(ANGL)=16.396 |
| E(DIHE)=3.842 E(IMPR)=6.864 E(VDW )=18.856 E(ELEC)=59.259 |
| E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=4.261 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 533518 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 534415 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12493.136 E(kin)=1995.674 temperature=152.509 |
| Etotal =-14488.810 grad(E)=18.650 E(BOND)=963.034 E(ANGL)=568.913 |
| E(DIHE)=1513.175 E(IMPR)=132.155 E(VDW )=1540.609 E(ELEC)=-19265.596 |
| E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=55.735 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12473.294 E(kin)=1969.135 temperature=150.480 |
| Etotal =-14442.429 grad(E)=18.852 E(BOND)=987.559 E(ANGL)=563.310 |
| E(DIHE)=1512.953 E(IMPR)=135.688 E(VDW )=1563.405 E(ELEC)=-19259.191 |
| E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=52.555 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.311 E(kin)=15.488 temperature=1.184 |
| Etotal =20.180 grad(E)=0.216 E(BOND)=16.401 E(ANGL)=12.718 |
| E(DIHE)=2.854 E(IMPR)=4.448 E(VDW )=13.426 E(ELEC)=18.953 |
| E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=4.638 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12382.413 E(kin)=1979.536 temperature=151.275 |
| Etotal =-14361.948 grad(E)=19.050 E(BOND)=998.366 E(ANGL)=576.571 |
| E(DIHE)=1512.349 E(IMPR)=137.726 E(VDW )=1533.996 E(ELEC)=-19176.339 |
| E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=54.040 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=99.407 E(kin)=24.163 temperature=1.847 |
| Etotal =86.145 grad(E)=0.337 E(BOND)=21.095 E(ANGL)=17.919 |
| E(DIHE)=3.569 E(IMPR)=6.331 E(VDW )=27.010 E(ELEC)=76.766 |
| E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=4.514 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 535283 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536149 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-12581.718 E(kin)=1942.177 temperature=148.420 |
| Etotal =-14523.895 grad(E)=18.655 E(BOND)=987.588 E(ANGL)=565.781 |
| E(DIHE)=1509.933 E(IMPR)=138.023 E(VDW )=1624.590 E(ELEC)=-19401.248 |
| E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=50.325 |
| 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)=-12540.497 E(kin)=1972.498 temperature=150.737 |
| Etotal =-14512.996 grad(E)=18.694 E(BOND)=985.855 E(ANGL)=558.496 |
| E(DIHE)=1509.781 E(IMPR)=137.627 E(VDW )=1584.030 E(ELEC)=-19342.537 |
| E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=52.218 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.350 E(kin)=15.310 temperature=1.170 |
| Etotal =31.481 grad(E)=0.166 E(BOND)=18.005 E(ANGL)=13.415 |
| E(DIHE)=2.361 E(IMPR)=5.651 E(VDW )=22.658 E(ELEC)=50.096 |
| E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=2.757 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-12421.934 E(kin)=1977.776 temperature=151.141 |
| Etotal =-14399.710 grad(E)=18.961 E(BOND)=995.238 E(ANGL)=572.052 |
| E(DIHE)=1511.707 E(IMPR)=137.701 E(VDW )=1546.505 E(ELEC)=-19217.889 |
| E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=53.585 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=110.961 E(kin)=22.490 temperature=1.719 |
| Etotal =100.456 grad(E)=0.340 E(BOND)=21.075 E(ANGL)=18.629 |
| E(DIHE)=3.491 E(IMPR)=6.168 E(VDW )=33.836 E(ELEC)=101.125 |
| E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=4.220 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : 0.01953 0.01370 -0.00150
ang. mom. [amu A/ps] : -69455.47147-132208.04687 16658.68829
kin. ener. [Kcal/mol] : 0.14988
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-12903.810 E(kin)=1598.352 temperature=122.145 |
| Etotal =-14502.162 grad(E)=18.788 E(BOND)=987.588 E(ANGL)=585.263 |
| E(DIHE)=1509.933 E(IMPR)=140.275 E(VDW )=1624.590 E(ELEC)=-19401.248 |
| E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=50.325 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 537035 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 537170 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13222.667 E(kin)=1674.082 temperature=127.933 |
| Etotal =-14896.749 grad(E)=16.962 E(BOND)=898.427 E(ANGL)=509.472 |
| E(DIHE)=1512.629 E(IMPR)=117.284 E(VDW )=1663.471 E(ELEC)=-19654.722 |
| E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=56.050 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13090.044 E(kin)=1675.672 temperature=128.054 |
| Etotal =-14765.716 grad(E)=17.660 E(BOND)=944.444 E(ANGL)=529.119 |
| E(DIHE)=1509.068 E(IMPR)=127.347 E(VDW )=1631.103 E(ELEC)=-19560.284 |
| E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=52.220 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=108.144 E(kin)=25.937 temperature=1.982 |
| Etotal =98.689 grad(E)=0.327 E(BOND)=29.999 E(ANGL)=15.554 |
| E(DIHE)=3.301 E(IMPR)=6.813 E(VDW )=11.005 E(ELEC)=76.007 |
| E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=3.088 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 537305 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 537660 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13273.912 E(kin)=1649.038 temperature=126.019 |
| Etotal =-14922.950 grad(E)=17.086 E(BOND)=912.946 E(ANGL)=488.847 |
| E(DIHE)=1518.031 E(IMPR)=132.938 E(VDW )=1669.568 E(ELEC)=-19693.674 |
| E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=46.918 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13247.209 E(kin)=1641.669 temperature=125.456 |
| Etotal =-14888.878 grad(E)=17.280 E(BOND)=931.414 E(ANGL)=501.669 |
| E(DIHE)=1511.699 E(IMPR)=127.881 E(VDW )=1683.701 E(ELEC)=-19697.946 |
| E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=51.739 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.658 E(kin)=15.822 temperature=1.209 |
| Etotal =19.983 grad(E)=0.219 E(BOND)=27.808 E(ANGL)=11.113 |
| E(DIHE)=2.641 E(IMPR)=5.026 E(VDW )=22.511 E(ELEC)=30.724 |
| E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=4.762 |
| E(COUP)=0.000 E(CARB)=0.000 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)=-13168.626 E(kin)=1658.671 temperature=126.755 |
| Etotal =-14827.297 grad(E)=17.470 E(BOND)=937.929 E(ANGL)=515.394 |
| E(DIHE)=1510.383 E(IMPR)=127.614 E(VDW )=1657.402 E(ELEC)=-19629.115 |
| E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=51.979 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=109.958 E(kin)=27.397 temperature=2.094 |
| Etotal =94.136 grad(E)=0.337 E(BOND)=29.649 E(ANGL)=19.264 |
| E(DIHE)=3.266 E(IMPR)=5.992 E(VDW )=31.710 E(ELEC)=89.990 |
| E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=4.021 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 537941 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 538263 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 539051 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13300.727 E(kin)=1632.313 temperature=124.741 |
| Etotal =-14933.040 grad(E)=16.916 E(BOND)=920.772 E(ANGL)=504.472 |
| E(DIHE)=1516.001 E(IMPR)=126.202 E(VDW )=1608.933 E(ELEC)=-19665.735 |
| E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=54.915 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13284.153 E(kin)=1638.335 temperature=125.201 |
| Etotal =-14922.489 grad(E)=17.178 E(BOND)=924.774 E(ANGL)=503.333 |
| E(DIHE)=1515.467 E(IMPR)=125.056 E(VDW )=1636.816 E(ELEC)=-19684.181 |
| E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=55.066 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.843 E(kin)=11.682 temperature=0.893 |
| Etotal =14.888 grad(E)=0.201 E(BOND)=22.946 E(ANGL)=10.012 |
| E(DIHE)=3.402 E(IMPR)=5.231 E(VDW )=20.182 E(ELEC)=28.026 |
| E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=5.448 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13207.135 E(kin)=1651.892 temperature=126.237 |
| Etotal =-14859.027 grad(E)=17.373 E(BOND)=933.544 E(ANGL)=511.374 |
| E(DIHE)=1512.078 E(IMPR)=126.761 E(VDW )=1650.540 E(ELEC)=-19647.470 |
| E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=53.008 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=105.130 E(kin)=25.254 temperature=1.930 |
| Etotal =89.416 grad(E)=0.329 E(BOND)=28.284 E(ANGL)=17.696 |
| E(DIHE)=4.088 E(IMPR)=5.875 E(VDW )=30.005 E(ELEC)=79.589 |
| E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=4.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 539644 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 540506 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13290.367 E(kin)=1633.231 temperature=124.811 |
| Etotal =-14923.597 grad(E)=17.368 E(BOND)=942.274 E(ANGL)=509.051 |
| E(DIHE)=1514.040 E(IMPR)=134.354 E(VDW )=1672.360 E(ELEC)=-19746.680 |
| E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=50.489 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13284.590 E(kin)=1635.016 temperature=124.947 |
| Etotal =-14919.607 grad(E)=17.167 E(BOND)=930.019 E(ANGL)=492.534 |
| E(DIHE)=1519.084 E(IMPR)=127.353 E(VDW )=1654.267 E(ELEC)=-19695.754 |
| E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=51.497 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.768 E(kin)=11.213 temperature=0.857 |
| Etotal =12.122 grad(E)=0.175 E(BOND)=19.048 E(ANGL)=13.206 |
| E(DIHE)=3.933 E(IMPR)=6.529 E(VDW )=18.053 E(ELEC)=23.335 |
| E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=2.743 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13226.499 E(kin)=1647.673 temperature=125.914 |
| Etotal =-14874.172 grad(E)=17.321 E(BOND)=932.663 E(ANGL)=506.664 |
| E(DIHE)=1513.829 E(IMPR)=126.909 E(VDW )=1651.472 E(ELEC)=-19659.541 |
| E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=52.630 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=97.086 E(kin)=23.731 temperature=1.814 |
| Etotal =81.984 grad(E)=0.311 E(BOND)=26.326 E(ANGL)=18.574 |
| E(DIHE)=5.060 E(IMPR)=6.050 E(VDW )=27.556 E(ELEC)=72.966 |
| E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=4.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00425 -0.00160 0.01555
ang. mom. [amu A/ps] : 83583.72816 13435.71456 -23121.83189
kin. ener. [Kcal/mol] : 0.06884
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-13601.857 E(kin)=1305.936 temperature=99.799 |
| Etotal =-14907.793 grad(E)=17.463 E(BOND)=942.274 E(ANGL)=524.855 |
| E(DIHE)=1514.040 E(IMPR)=134.354 E(VDW )=1672.360 E(ELEC)=-19746.680 |
| E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=50.489 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 540607 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13961.265 E(kin)=1323.733 temperature=101.159 |
| Etotal =-15284.998 grad(E)=15.888 E(BOND)=910.136 E(ANGL)=451.406 |
| E(DIHE)=1509.359 E(IMPR)=111.641 E(VDW )=1674.782 E(ELEC)=-19995.782 |
| E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=52.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13807.204 E(kin)=1352.705 temperature=103.373 |
| Etotal =-15159.909 grad(E)=16.239 E(BOND)=893.051 E(ANGL)=462.369 |
| E(DIHE)=1514.785 E(IMPR)=115.796 E(VDW )=1655.348 E(ELEC)=-19854.913 |
| E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=52.624 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=113.263 E(kin)=18.325 temperature=1.400 |
| Etotal =103.234 grad(E)=0.401 E(BOND)=16.757 E(ANGL)=13.012 |
| E(DIHE)=3.422 E(IMPR)=6.336 E(VDW )=12.419 E(ELEC)=83.055 |
| E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=2.047 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 540720 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 541118 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-14016.069 E(kin)=1321.281 temperature=100.972 |
| Etotal =-15337.351 grad(E)=15.580 E(BOND)=889.316 E(ANGL)=433.665 |
| E(DIHE)=1509.494 E(IMPR)=116.254 E(VDW )=1800.609 E(ELEC)=-20144.340 |
| E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=56.090 |
| 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)=-13981.021 E(kin)=1314.937 temperature=100.487 |
| Etotal =-15295.958 grad(E)=15.756 E(BOND)=876.366 E(ANGL)=445.769 |
| E(DIHE)=1508.442 E(IMPR)=113.572 E(VDW )=1761.885 E(ELEC)=-20060.394 |
| E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=57.744 |
| 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)=13.946 E(kin)=13.321 temperature=1.018 |
| Etotal =21.893 grad(E)=0.212 E(BOND)=16.691 E(ANGL)=12.529 |
| E(DIHE)=2.636 E(IMPR)=4.470 E(VDW )=34.077 E(ELEC)=50.066 |
| E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=2.350 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13894.113 E(kin)=1333.821 temperature=101.930 |
| Etotal =-15227.933 grad(E)=15.997 E(BOND)=884.709 E(ANGL)=454.069 |
| E(DIHE)=1511.614 E(IMPR)=114.684 E(VDW )=1708.616 E(ELEC)=-19957.653 |
| E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=55.184 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=118.594 E(kin)=24.764 temperature=1.892 |
| Etotal =100.973 grad(E)=0.402 E(BOND)=18.689 E(ANGL)=15.232 |
| E(DIHE)=4.404 E(IMPR)=5.595 E(VDW )=59.121 E(ELEC)=123.523 |
| E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=3.378 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 541461 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 542166 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-14035.169 E(kin)=1308.259 temperature=99.977 |
| Etotal =-15343.428 grad(E)=15.691 E(BOND)=888.115 E(ANGL)=439.607 |
| E(DIHE)=1508.046 E(IMPR)=102.846 E(VDW )=1775.725 E(ELEC)=-20112.871 |
| E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=54.380 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14039.564 E(kin)=1310.789 temperature=100.170 |
| Etotal =-15350.353 grad(E)=15.598 E(BOND)=871.129 E(ANGL)=440.532 |
| E(DIHE)=1508.803 E(IMPR)=113.926 E(VDW )=1781.166 E(ELEC)=-20118.393 |
| E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=51.669 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.085 E(kin)=10.433 temperature=0.797 |
| Etotal =9.804 grad(E)=0.117 E(BOND)=13.777 E(ANGL)=7.948 |
| E(DIHE)=2.232 E(IMPR)=5.102 E(VDW )=8.437 E(ELEC)=14.068 |
| E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=6.764 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13942.597 E(kin)=1326.143 temperature=101.343 |
| Etotal =-15268.740 grad(E)=15.864 E(BOND)=880.182 E(ANGL)=449.556 |
| E(DIHE)=1510.677 E(IMPR)=114.432 E(VDW )=1732.800 E(ELEC)=-20011.233 |
| E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=54.012 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=118.741 E(kin)=23.727 temperature=1.813 |
| Etotal =100.794 grad(E)=0.384 E(BOND)=18.361 E(ANGL)=14.713 |
| E(DIHE)=4.043 E(IMPR)=5.447 E(VDW )=59.360 E(ELEC)=126.410 |
| E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=5.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 542797 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 543354 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-14039.030 E(kin)=1293.855 temperature=98.876 |
| Etotal =-15332.885 grad(E)=15.858 E(BOND)=888.813 E(ANGL)=447.474 |
| E(DIHE)=1507.059 E(IMPR)=117.113 E(VDW )=1793.460 E(ELEC)=-20137.958 |
| E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=50.685 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14035.337 E(kin)=1308.850 temperature=100.022 |
| Etotal =-15344.186 grad(E)=15.619 E(BOND)=875.234 E(ANGL)=449.740 |
| E(DIHE)=1505.382 E(IMPR)=113.210 E(VDW )=1794.806 E(ELEC)=-20135.141 |
| E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=51.364 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=4.510 E(kin)=7.965 temperature=0.609 |
| Etotal =9.001 grad(E)=0.148 E(BOND)=16.551 E(ANGL)=8.442 |
| E(DIHE)=2.244 E(IMPR)=3.217 E(VDW )=12.054 E(ELEC)=16.287 |
| E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.832 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13965.782 E(kin)=1321.820 temperature=101.013 |
| Etotal =-15287.601 grad(E)=15.803 E(BOND)=878.945 E(ANGL)=449.602 |
| E(DIHE)=1509.353 E(IMPR)=114.126 E(VDW )=1748.301 E(ELEC)=-20042.210 |
| E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=53.350 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=110.419 E(kin)=22.230 temperature=1.699 |
| Etotal =93.312 grad(E)=0.357 E(BOND)=18.053 E(ANGL)=13.423 |
| E(DIHE)=4.333 E(IMPR)=5.012 E(VDW )=58.309 E(ELEC)=122.187 |
| E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=4.621 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : 0.01765 0.00181 0.00522
ang. mom. [amu A/ps] : 10456.71154 -32791.82273 64910.22545
kin. ener. [Kcal/mol] : 0.08977
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-14336.725 E(kin)=996.161 temperature=76.126 |
| Etotal =-15332.885 grad(E)=15.858 E(BOND)=888.813 E(ANGL)=447.474 |
| E(DIHE)=1507.059 E(IMPR)=117.113 E(VDW )=1793.460 E(ELEC)=-20137.958 |
| E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=50.685 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 543391 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-14687.182 E(kin)=1012.339 temperature=77.363 |
| Etotal =-15699.521 grad(E)=13.555 E(BOND)=795.471 E(ANGL)=386.187 |
| E(DIHE)=1506.599 E(IMPR)=91.433 E(VDW )=1776.331 E(ELEC)=-20309.072 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=52.711 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14564.734 E(kin)=1024.115 temperature=78.262 |
| Etotal =-15588.850 grad(E)=14.082 E(BOND)=808.930 E(ANGL)=399.932 |
| E(DIHE)=1506.476 E(IMPR)=104.448 E(VDW )=1763.739 E(ELEC)=-20221.954 |
| E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=48.704 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.219 E(kin)=27.445 temperature=2.097 |
| Etotal =87.739 grad(E)=0.467 E(BOND)=20.487 E(ANGL)=15.586 |
| E(DIHE)=2.396 E(IMPR)=5.413 E(VDW )=11.276 E(ELEC)=58.012 |
| E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=2.498 |
| 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 543307 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 543919 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-14756.927 E(kin)=984.536 temperature=75.238 |
| Etotal =-15741.464 grad(E)=13.417 E(BOND)=800.900 E(ANGL)=376.479 |
| E(DIHE)=1506.734 E(IMPR)=97.744 E(VDW )=1857.055 E(ELEC)=-20442.756 |
| E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=61.283 |
| 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)=-14731.859 E(kin)=989.188 temperature=75.593 |
| Etotal =-15721.046 grad(E)=13.543 E(BOND)=794.787 E(ANGL)=384.578 |
| E(DIHE)=1504.948 E(IMPR)=98.392 E(VDW )=1794.081 E(ELEC)=-20349.872 |
| E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=51.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.529 E(kin)=11.027 temperature=0.843 |
| Etotal =16.993 grad(E)=0.194 E(BOND)=16.367 E(ANGL)=8.204 |
| E(DIHE)=2.513 E(IMPR)=3.717 E(VDW )=23.150 E(ELEC)=42.772 |
| E(HARM)=0.000 E(CDIH)=0.322 E(NCS )=0.000 E(NOE )=4.349 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-14648.296 E(kin)=1006.652 temperature=76.928 |
| Etotal =-15654.948 grad(E)=13.812 E(BOND)=801.859 E(ANGL)=392.255 |
| E(DIHE)=1505.712 E(IMPR)=101.420 E(VDW )=1778.910 E(ELEC)=-20285.913 |
| E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=50.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=113.509 E(kin)=27.247 temperature=2.082 |
| Etotal =91.447 grad(E)=0.448 E(BOND)=19.844 E(ANGL)=14.631 |
| E(DIHE)=2.571 E(IMPR)=5.543 E(VDW )=23.700 E(ELEC)=81.781 |
| E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=3.786 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 544440 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 545094 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-14748.120 E(kin)=986.502 temperature=75.388 |
| Etotal =-15734.622 grad(E)=13.454 E(BOND)=805.375 E(ANGL)=387.792 |
| E(DIHE)=1502.495 E(IMPR)=103.509 E(VDW )=1813.331 E(ELEC)=-20403.245 |
| E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=54.725 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14756.900 E(kin)=980.613 temperature=74.938 |
| Etotal =-15737.513 grad(E)=13.451 E(BOND)=795.636 E(ANGL)=382.470 |
| E(DIHE)=1503.903 E(IMPR)=100.697 E(VDW )=1832.901 E(ELEC)=-20410.173 |
| E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=56.395 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.774 E(kin)=8.465 temperature=0.647 |
| Etotal =10.517 grad(E)=0.103 E(BOND)=15.734 E(ANGL)=4.947 |
| E(DIHE)=1.250 E(IMPR)=4.294 E(VDW )=12.689 E(ELEC)=15.530 |
| E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=2.862 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-14684.498 E(kin)=997.972 temperature=76.265 |
| Etotal =-15682.470 grad(E)=13.692 E(BOND)=799.784 E(ANGL)=388.994 |
| E(DIHE)=1505.109 E(IMPR)=101.179 E(VDW )=1796.907 E(ELEC)=-20327.333 |
| E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=52.151 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=105.952 E(kin)=25.875 temperature=1.977 |
| Etotal =84.420 grad(E)=0.408 E(BOND)=18.806 E(ANGL)=13.120 |
| E(DIHE)=2.378 E(IMPR)=5.172 E(VDW )=32.801 E(ELEC)=89.277 |
| E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=4.614 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 545879 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 546697 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-14763.506 E(kin)=979.961 temperature=74.888 |
| Etotal =-15743.467 grad(E)=13.395 E(BOND)=790.683 E(ANGL)=382.298 |
| E(DIHE)=1502.648 E(IMPR)=111.116 E(VDW )=1791.575 E(ELEC)=-20374.119 |
| E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=51.973 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14760.252 E(kin)=983.099 temperature=75.128 |
| Etotal =-15743.351 grad(E)=13.440 E(BOND)=796.828 E(ANGL)=382.691 |
| E(DIHE)=1507.580 E(IMPR)=96.838 E(VDW )=1805.865 E(ELEC)=-20385.223 |
| E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=51.356 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.530 E(kin)=7.417 temperature=0.567 |
| Etotal =8.444 grad(E)=0.084 E(BOND)=15.328 E(ANGL)=6.925 |
| E(DIHE)=3.172 E(IMPR)=4.532 E(VDW )=8.617 E(ELEC)=12.618 |
| E(HARM)=0.000 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=1.365 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-14703.436 E(kin)=994.254 temperature=75.980 |
| Etotal =-15697.690 grad(E)=13.629 E(BOND)=799.045 E(ANGL)=387.418 |
| E(DIHE)=1505.727 E(IMPR)=100.094 E(VDW )=1799.147 E(ELEC)=-20341.805 |
| E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=51.952 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=97.499 E(kin)=23.608 temperature=1.804 |
| Etotal =77.832 grad(E)=0.372 E(BOND)=18.045 E(ANGL)=12.188 |
| E(DIHE)=2.811 E(IMPR)=5.360 E(VDW )=28.992 E(ELEC)=81.523 |
| E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=4.068 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00667 0.00109 0.00380
ang. mom. [amu A/ps] : -19983.74902 11734.69621 29738.28655
kin. ener. [Kcal/mol] : 0.01577
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-15088.232 E(kin)=655.235 temperature=50.073 |
| Etotal =-15743.467 grad(E)=13.395 E(BOND)=790.683 E(ANGL)=382.298 |
| E(DIHE)=1502.648 E(IMPR)=111.116 E(VDW )=1791.575 E(ELEC)=-20374.119 |
| E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=51.973 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 547220 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-15420.961 E(kin)=666.024 temperature=50.897 |
| Etotal =-16086.985 grad(E)=11.125 E(BOND)=723.956 E(ANGL)=322.791 |
| E(DIHE)=1506.394 E(IMPR)=89.359 E(VDW )=1851.868 E(ELEC)=-20635.069 |
| E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=52.989 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15297.149 E(kin)=694.895 temperature=53.104 |
| Etotal =-15992.044 grad(E)=11.598 E(BOND)=735.281 E(ANGL)=332.110 |
| E(DIHE)=1507.040 E(IMPR)=89.471 E(VDW )=1794.618 E(ELEC)=-20501.903 |
| E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=50.564 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=104.110 E(kin)=22.999 temperature=1.758 |
| Etotal =87.530 grad(E)=0.517 E(BOND)=13.738 E(ANGL)=13.946 |
| E(DIHE)=1.516 E(IMPR)=6.549 E(VDW )=25.494 E(ELEC)=80.565 |
| E(HARM)=0.000 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=2.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 547702 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-15480.690 E(kin)=659.712 temperature=50.415 |
| Etotal =-16140.402 grad(E)=10.626 E(BOND)=719.183 E(ANGL)=316.908 |
| E(DIHE)=1502.725 E(IMPR)=85.690 E(VDW )=1947.139 E(ELEC)=-20763.904 |
| E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=50.901 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15453.680 E(kin)=661.162 temperature=50.526 |
| Etotal =-16114.842 grad(E)=10.978 E(BOND)=726.645 E(ANGL)=324.052 |
| E(DIHE)=1501.766 E(IMPR)=88.709 E(VDW )=1919.503 E(ELEC)=-20728.487 |
| E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=52.446 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.797 E(kin)=7.871 temperature=0.602 |
| Etotal =17.637 grad(E)=0.240 E(BOND)=8.325 E(ANGL)=6.889 |
| E(DIHE)=2.401 E(IMPR)=3.810 E(VDW )=29.436 E(ELEC)=41.717 |
| E(HARM)=0.000 E(CDIH)=0.255 E(NCS )=0.000 E(NOE )=2.789 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-15375.414 E(kin)=678.029 temperature=51.815 |
| Etotal =-16053.443 grad(E)=11.288 E(BOND)=730.963 E(ANGL)=328.081 |
| E(DIHE)=1504.403 E(IMPR)=89.090 E(VDW )=1857.061 E(ELEC)=-20615.195 |
| E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=51.505 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=108.102 E(kin)=24.082 temperature=1.840 |
| Etotal =88.069 grad(E)=0.508 E(BOND)=12.152 E(ANGL)=11.714 |
| E(DIHE)=3.314 E(IMPR)=5.371 E(VDW )=68.244 E(ELEC)=130.194 |
| E(HARM)=0.000 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=2.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 548182 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 548475 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-15484.235 E(kin)=666.203 temperature=50.911 |
| Etotal =-16150.438 grad(E)=10.672 E(BOND)=721.116 E(ANGL)=316.952 |
| E(DIHE)=1503.325 E(IMPR)=82.755 E(VDW )=1882.577 E(ELEC)=-20710.052 |
| E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=52.064 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15477.566 E(kin)=655.029 temperature=50.057 |
| Etotal =-16132.595 grad(E)=10.883 E(BOND)=723.552 E(ANGL)=317.565 |
| E(DIHE)=1503.410 E(IMPR)=85.370 E(VDW )=1908.953 E(ELEC)=-20720.230 |
| E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=48.171 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=4.358 E(kin)=6.678 temperature=0.510 |
| Etotal =8.215 grad(E)=0.168 E(BOND)=7.036 E(ANGL)=5.337 |
| E(DIHE)=1.618 E(IMPR)=2.283 E(VDW )=14.655 E(ELEC)=22.018 |
| E(HARM)=0.000 E(CDIH)=0.242 E(NCS )=0.000 E(NOE )=3.288 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-15409.465 E(kin)=670.362 temperature=51.229 |
| Etotal =-16079.827 grad(E)=11.153 E(BOND)=728.493 E(ANGL)=324.576 |
| E(DIHE)=1504.072 E(IMPR)=87.850 E(VDW )=1874.358 E(ELEC)=-20650.207 |
| E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=50.393 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=100.578 E(kin)=22.783 temperature=1.741 |
| Etotal =81.151 grad(E)=0.467 E(BOND)=11.276 E(ANGL)=11.204 |
| E(DIHE)=2.901 E(IMPR)=4.904 E(VDW )=61.439 E(ELEC)=117.956 |
| E(HARM)=0.000 E(CDIH)=0.274 E(NCS )=0.000 E(NOE )=3.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 548773 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-15453.766 E(kin)=653.230 temperature=49.920 |
| Etotal =-16106.996 grad(E)=11.069 E(BOND)=734.731 E(ANGL)=328.808 |
| E(DIHE)=1500.274 E(IMPR)=88.922 E(VDW )=1857.042 E(ELEC)=-20668.820 |
| E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=51.715 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15471.168 E(kin)=650.423 temperature=49.705 |
| Etotal =-16121.592 grad(E)=10.907 E(BOND)=718.884 E(ANGL)=321.997 |
| E(DIHE)=1503.214 E(IMPR)=88.908 E(VDW )=1853.845 E(ELEC)=-20658.954 |
| E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=49.852 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.971 E(kin)=4.972 temperature=0.380 |
| Etotal =13.860 grad(E)=0.102 E(BOND)=7.532 E(ANGL)=7.480 |
| E(DIHE)=2.257 E(IMPR)=2.971 E(VDW )=16.939 E(ELEC)=25.667 |
| E(HARM)=0.000 E(CDIH)=0.309 E(NCS )=0.000 E(NOE )=1.399 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-15424.891 E(kin)=665.377 temperature=50.848 |
| Etotal =-16090.268 grad(E)=11.091 E(BOND)=726.091 E(ANGL)=323.931 |
| E(DIHE)=1503.858 E(IMPR)=88.114 E(VDW )=1869.230 E(ELEC)=-20652.394 |
| E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=50.258 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=91.339 E(kin)=21.680 temperature=1.657 |
| Etotal =72.898 grad(E)=0.421 E(BOND)=11.263 E(ANGL)=10.459 |
| E(DIHE)=2.779 E(IMPR)=4.522 E(VDW )=54.605 E(ELEC)=103.026 |
| E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=2.967 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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 4390
SELRPN: 532 atoms have been selected out of 4390
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 4390
SELRPN: 532 atoms have been selected out of 4390
SELRPN: 532 atoms have been selected out of 4390
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
SELRPN: 4390 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
SELRPN: 2 atoms have been selected out of 4390
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 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
SELRPN: 6 atoms have been selected out of 4390
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 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
SELRPN: 1 atoms have been selected out of 4390
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 62 atoms have been selected out of 4390
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
SELRPN: 67 atoms have been selected out of 4390
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4390 atoms have been selected out of 4390
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= 13170
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
velocity [A/ps] : -0.00797 -0.00216 -0.01016
ang. mom. [amu A/ps] : -20906.04779 -49276.48277 30617.33554
kin. ener. [Kcal/mol] : 0.04496
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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)=-15784.294 E(kin)=322.702 temperature=24.661 |
| Etotal =-16106.996 grad(E)=11.069 E(BOND)=734.731 E(ANGL)=328.808 |
| E(DIHE)=1500.274 E(IMPR)=88.922 E(VDW )=1857.042 E(ELEC)=-20668.820 |
| E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=51.715 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 549517 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-16131.969 E(kin)=340.578 temperature=26.027 |
| Etotal =-16472.547 grad(E)=7.839 E(BOND)=657.274 E(ANGL)=269.682 |
| E(DIHE)=1500.547 E(IMPR)=74.800 E(VDW )=1893.822 E(ELEC)=-20918.912 |
| E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=49.308 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16004.077 E(kin)=369.751 temperature=28.256 |
| Etotal =-16373.828 grad(E)=8.427 E(BOND)=661.495 E(ANGL)=273.816 |
| E(DIHE)=1501.370 E(IMPR)=79.328 E(VDW )=1854.456 E(ELEC)=-20793.022 |
| E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=48.134 |
| 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)=107.247 E(kin)=24.067 temperature=1.839 |
| Etotal =88.999 grad(E)=0.713 E(BOND)=14.651 E(ANGL)=13.238 |
| E(DIHE)=1.454 E(IMPR)=2.735 E(VDW )=15.194 E(ELEC)=76.142 |
| E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=1.391 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 550380 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-16180.017 E(kin)=332.609 temperature=25.418 |
| Etotal =-16512.627 grad(E)=7.225 E(BOND)=651.047 E(ANGL)=248.627 |
| E(DIHE)=1502.285 E(IMPR)=77.656 E(VDW )=1972.283 E(ELEC)=-21014.356 |
| E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=49.295 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16160.201 E(kin)=332.656 temperature=25.421 |
| Etotal =-16492.857 grad(E)=7.583 E(BOND)=648.940 E(ANGL)=255.763 |
| E(DIHE)=1501.046 E(IMPR)=74.674 E(VDW )=1944.127 E(ELEC)=-20964.734 |
| E(HARM)=0.000 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=46.928 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.781 E(kin)=7.669 temperature=0.586 |
| Etotal =12.728 grad(E)=0.292 E(BOND)=9.374 E(ANGL)=6.851 |
| E(DIHE)=0.924 E(IMPR)=1.759 E(VDW )=19.270 E(ELEC)=29.300 |
| E(HARM)=0.000 E(CDIH)=0.151 E(NCS )=0.000 E(NOE )=1.970 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-16082.139 E(kin)=351.203 temperature=26.839 |
| Etotal =-16433.342 grad(E)=8.005 E(BOND)=655.217 E(ANGL)=264.790 |
| E(DIHE)=1501.208 E(IMPR)=77.001 E(VDW )=1899.292 E(ELEC)=-20878.878 |
| E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=47.531 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=109.152 E(kin)=25.749 temperature=1.968 |
| Etotal =87.083 grad(E)=0.689 E(BOND)=13.808 E(ANGL)=13.877 |
| E(DIHE)=1.229 E(IMPR)=3.271 E(VDW )=48.076 E(ELEC)=103.437 |
| E(HARM)=0.000 E(CDIH)=0.301 E(NCS )=0.000 E(NOE )=1.809 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 550743 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-16180.055 E(kin)=333.815 temperature=25.510 |
| Etotal =-16513.870 grad(E)=7.321 E(BOND)=643.456 E(ANGL)=241.731 |
| E(DIHE)=1502.171 E(IMPR)=75.049 E(VDW )=1928.064 E(ELEC)=-20954.795 |
| E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=49.881 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16182.222 E(kin)=327.261 temperature=25.009 |
| Etotal =-16509.482 grad(E)=7.462 E(BOND)=647.807 E(ANGL)=255.691 |
| E(DIHE)=1500.394 E(IMPR)=75.204 E(VDW )=1951.803 E(ELEC)=-20991.339 |
| E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=50.465 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1.629 E(kin)=5.332 temperature=0.407 |
| Etotal =5.449 grad(E)=0.195 E(BOND)=8.398 E(ANGL)=5.702 |
| E(DIHE)=1.133 E(IMPR)=2.052 E(VDW )=15.633 E(ELEC)=20.218 |
| E(HARM)=0.000 E(CDIH)=0.116 E(NCS )=0.000 E(NOE )=1.581 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-16115.500 E(kin)=343.222 temperature=26.229 |
| Etotal =-16458.722 grad(E)=7.824 E(BOND)=652.747 E(ANGL)=261.757 |
| E(DIHE)=1500.937 E(IMPR)=76.402 E(VDW )=1916.795 E(ELEC)=-20916.365 |
| E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=48.509 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=100.844 E(kin)=24.060 temperature=1.839 |
| Etotal =79.711 grad(E)=0.628 E(BOND)=12.760 E(ANGL)=12.554 |
| E(DIHE)=1.258 E(IMPR)=3.042 E(VDW )=47.277 E(ELEC)=100.397 |
| E(HARM)=0.000 E(CDIH)=0.255 E(NCS )=0.000 E(NOE )=2.220 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 551078 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-16173.045 E(kin)=317.864 temperature=24.291 |
| Etotal =-16490.909 grad(E)=7.678 E(BOND)=650.777 E(ANGL)=261.161 |
| E(DIHE)=1498.475 E(IMPR)=80.451 E(VDW )=1878.966 E(ELEC)=-20912.450 |
| E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=50.720 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16180.985 E(kin)=326.056 temperature=24.917 |
| Etotal =-16507.041 grad(E)=7.470 E(BOND)=646.142 E(ANGL)=253.509 |
| E(DIHE)=1502.812 E(IMPR)=72.702 E(VDW )=1894.194 E(ELEC)=-20926.351 |
| E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=49.397 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=2.632 E(kin)=3.789 temperature=0.290 |
| Etotal =5.433 grad(E)=0.104 E(BOND)=8.603 E(ANGL)=4.799 |
| E(DIHE)=1.344 E(IMPR)=3.373 E(VDW )=16.628 E(ELEC)=21.481 |
| E(HARM)=0.000 E(CDIH)=0.215 E(NCS )=0.000 E(NOE )=1.747 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-16131.871 E(kin)=338.931 temperature=25.901 |
| Etotal =-16470.802 grad(E)=7.735 E(BOND)=651.096 E(ANGL)=259.695 |
| E(DIHE)=1501.406 E(IMPR)=75.477 E(VDW )=1911.145 E(ELEC)=-20918.862 |
| E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=48.731 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=91.831 E(kin)=22.204 temperature=1.697 |
| Etotal =72.184 grad(E)=0.568 E(BOND)=12.199 E(ANGL)=11.693 |
| E(DIHE)=1.516 E(IMPR)=3.515 E(VDW )=42.909 E(ELEC)=87.714 |
| E(HARM)=0.000 E(CDIH)=0.247 E(NCS )=0.000 E(NOE )=2.146 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -10.51462 -3.26595 -30.78750
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= 13170
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-16490.909 grad(E)=7.678 E(BOND)=650.777 E(ANGL)=261.161 |
| E(DIHE)=1498.475 E(IMPR)=80.451 E(VDW )=1878.966 E(ELEC)=-20912.450 |
| E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=50.720 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-16498.429 grad(E)=7.363 E(BOND)=647.493 E(ANGL)=257.759 |
| E(DIHE)=1498.497 E(IMPR)=79.918 E(VDW )=1878.880 E(ELEC)=-20912.655 |
| E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=50.701 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0001 -----------------------
| Etotal =-16551.830 grad(E)=4.802 E(BOND)=622.970 E(ANGL)=234.593 |
| E(DIHE)=1498.748 E(IMPR)=76.711 E(VDW )=1878.218 E(ELEC)=-20914.507 |
| E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=50.530 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0001 -----------------------
| Etotal =-16583.852 grad(E)=4.015 E(BOND)=602.716 E(ANGL)=225.341 |
| E(DIHE)=1499.343 E(IMPR)=77.470 E(VDW )=1877.600 E(ELEC)=-20917.434 |
| E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=50.278 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-16605.623 grad(E)=4.904 E(BOND)=584.182 E(ANGL)=219.284 |
| E(DIHE)=1499.767 E(IMPR)=80.886 E(VDW )=1876.550 E(ELEC)=-20917.283 |
| E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=50.184 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0000 -----------------------
| Etotal =-16606.081 grad(E)=4.259 E(BOND)=585.745 E(ANGL)=219.880 |
| E(DIHE)=1499.704 E(IMPR)=78.223 E(VDW )=1876.665 E(ELEC)=-20917.303 |
| E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=50.194 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0002 -----------------------
| Etotal =-16628.930 grad(E)=2.445 E(BOND)=575.456 E(ANGL)=213.322 |
| E(DIHE)=1499.655 E(IMPR)=72.834 E(VDW )=1875.355 E(ELEC)=-20916.516 |
| E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=50.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0000 -----------------------
| Etotal =-16628.948 grad(E)=2.512 E(BOND)=575.422 E(ANGL)=213.243 |
| E(DIHE)=1499.656 E(IMPR)=72.937 E(VDW )=1875.324 E(ELEC)=-20916.494 |
| E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=50.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0002 -----------------------
| Etotal =-16637.069 grad(E)=2.392 E(BOND)=572.450 E(ANGL)=211.878 |
| E(DIHE)=1499.693 E(IMPR)=71.468 E(VDW )=1874.089 E(ELEC)=-20917.547 |
| E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=50.129 |
| 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= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-16637.073 grad(E)=2.443 E(BOND)=572.409 E(ANGL)=211.865 |
| E(DIHE)=1499.695 E(IMPR)=71.565 E(VDW )=1874.064 E(ELEC)=-20917.570 |
| E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=50.128 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0002 -----------------------
| Etotal =-16647.516 grad(E)=1.925 E(BOND)=569.868 E(ANGL)=210.364 |
| E(DIHE)=1499.901 E(IMPR)=70.121 E(VDW )=1872.301 E(ELEC)=-20920.840 |
| E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=50.027 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0001 -----------------------
| Etotal =-16649.066 grad(E)=2.674 E(BOND)=569.722 E(ANGL)=210.118 |
| E(DIHE)=1500.039 E(IMPR)=71.637 E(VDW )=1871.381 E(ELEC)=-20922.672 |
| E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=49.981 |
| 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= 13 ------ stepsize= 0.0003 -----------------------
| Etotal =-16662.529 grad(E)=1.950 E(BOND)=571.300 E(ANGL)=207.571 |
| E(DIHE)=1499.867 E(IMPR)=69.710 E(VDW )=1868.651 E(ELEC)=-20930.144 |
| E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=49.833 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-16662.733 grad(E)=2.190 E(BOND)=571.999 E(ANGL)=207.487 |
| E(DIHE)=1499.859 E(IMPR)=70.290 E(VDW )=1868.316 E(ELEC)=-20931.180 |
| E(HARM)=0.000 E(CDIH)=0.678 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 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-16673.422 grad(E)=2.318 E(BOND)=572.762 E(ANGL)=205.183 |
| E(DIHE)=1499.837 E(IMPR)=70.218 E(VDW )=1866.372 E(ELEC)=-20938.273 |
| E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=49.818 |
| 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= 16 ------ stepsize= 0.0001 -----------------------
| Etotal =-16673.728 grad(E)=2.746 E(BOND)=573.384 E(ANGL)=205.011 |
| E(DIHE)=1499.841 E(IMPR)=71.200 E(VDW )=1866.037 E(ELEC)=-20939.685 |
| E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=49.823 |
| 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= 17 ------ stepsize= 0.0002 -----------------------
| Etotal =-16685.882 grad(E)=2.809 E(BOND)=574.780 E(ANGL)=203.393 |
| E(DIHE)=1500.052 E(IMPR)=70.115 E(VDW )=1864.150 E(ELEC)=-20948.904 |
| E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=49.887 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0000 -----------------------
| Etotal =-16686.018 grad(E)=3.122 E(BOND)=575.186 E(ANGL)=203.378 |
| E(DIHE)=1500.083 E(IMPR)=70.799 E(VDW )=1863.975 E(ELEC)=-20949.983 |
| E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=49.899 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0002 -----------------------
| Etotal =-16699.531 grad(E)=2.278 E(BOND)=575.922 E(ANGL)=202.903 |
| E(DIHE)=1500.322 E(IMPR)=69.055 E(VDW )=1862.609 E(ELEC)=-20960.922 |
| E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=49.985 |
| 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= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =-16699.665 grad(E)=2.505 E(BOND)=576.289 E(ANGL)=203.059 |
| E(DIHE)=1500.353 E(IMPR)=69.644 E(VDW )=1862.519 E(ELEC)=-20962.119 |
| E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=49.998 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0002 -----------------------
| Etotal =-16710.647 grad(E)=1.610 E(BOND)=575.999 E(ANGL)=202.858 |
| E(DIHE)=1500.699 E(IMPR)=67.189 E(VDW )=1862.265 E(ELEC)=-20970.196 |
| E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=50.018 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0001 -----------------------
| Etotal =-16711.379 grad(E)=1.978 E(BOND)=576.918 E(ANGL)=203.231 |
| E(DIHE)=1500.829 E(IMPR)=67.681 E(VDW )=1862.308 E(ELEC)=-20972.880 |
| E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=50.031 |
| 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= 23 ------ stepsize= 0.0003 -----------------------
| Etotal =-16717.047 grad(E)=2.104 E(BOND)=577.246 E(ANGL)=204.278 |
| E(DIHE)=1500.714 E(IMPR)=66.703 E(VDW )=1862.006 E(ELEC)=-20978.373 |
| E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=49.937 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= -0.0001 -----------------------
| Etotal =-16717.345 grad(E)=1.682 E(BOND)=576.841 E(ANGL)=203.877 |
| E(DIHE)=1500.725 E(IMPR)=66.151 E(VDW )=1862.028 E(ELEC)=-20977.372 |
| E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=49.952 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0002 -----------------------
| Etotal =-16721.786 grad(E)=1.703 E(BOND)=576.109 E(ANGL)=203.903 |
| E(DIHE)=1500.596 E(IMPR)=65.338 E(VDW )=1861.623 E(ELEC)=-20979.567 |
| E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=49.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0000 -----------------------
| Etotal =-16721.790 grad(E)=1.753 E(BOND)=576.114 E(ANGL)=203.920 |
| E(DIHE)=1500.593 E(IMPR)=65.396 E(VDW )=1861.614 E(ELEC)=-20979.633 |
| E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=49.783 |
| 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= 27 ------ stepsize= 0.0002 -----------------------
| Etotal =-16727.867 grad(E)=1.428 E(BOND)=574.655 E(ANGL)=202.993 |
| E(DIHE)=1500.541 E(IMPR)=65.009 E(VDW )=1861.222 E(ELEC)=-20982.219 |
| E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=49.516 |
| 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= 28 ------ stepsize= 0.0001 -----------------------
| Etotal =-16728.814 grad(E)=2.014 E(BOND)=574.451 E(ANGL)=202.871 |
| E(DIHE)=1500.530 E(IMPR)=66.176 E(VDW )=1861.089 E(ELEC)=-20983.716 |
| E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=49.369 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0003 -----------------------
| Etotal =-16734.354 grad(E)=2.463 E(BOND)=573.016 E(ANGL)=203.541 |
| E(DIHE)=1500.979 E(IMPR)=66.604 E(VDW )=1860.832 E(ELEC)=-20988.710 |
| E(HARM)=0.000 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=48.938 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =-16734.613 grad(E)=2.002 E(BOND)=573.024 E(ANGL)=203.264 |
| E(DIHE)=1500.895 E(IMPR)=65.755 E(VDW )=1860.839 E(ELEC)=-20987.840 |
| E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=49.009 |
| 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= 31 ------ stepsize= 0.0002 -----------------------
| Etotal =-16739.558 grad(E)=1.617 E(BOND)=572.318 E(ANGL)=204.777 |
| E(DIHE)=1501.264 E(IMPR)=64.481 E(VDW )=1860.856 E(ELEC)=-20992.361 |
| E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=48.643 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0000 -----------------------
| Etotal =-16739.650 grad(E)=1.404 E(BOND)=572.241 E(ANGL)=204.512 |
| E(DIHE)=1501.214 E(IMPR)=64.226 E(VDW )=1860.834 E(ELEC)=-20991.824 |
| E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=48.685 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-16743.357 grad(E)=0.959 E(BOND)=571.310 E(ANGL)=204.462 |
| E(DIHE)=1501.217 E(IMPR)=63.535 E(VDW )=1861.209 E(ELEC)=-20994.060 |
| E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=48.522 |
| 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= 34 ------ stepsize= 0.0002 -----------------------
| Etotal =-16744.557 grad(E)=1.309 E(BOND)=571.311 E(ANGL)=204.987 |
| E(DIHE)=1501.239 E(IMPR)=63.693 E(VDW )=1861.649 E(ELEC)=-20996.242 |
| E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=48.371 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0004 -----------------------
| Etotal =-16748.978 grad(E)=1.912 E(BOND)=571.078 E(ANGL)=204.446 |
| E(DIHE)=1501.170 E(IMPR)=64.567 E(VDW )=1863.235 E(ELEC)=-21001.964 |
| E(HARM)=0.000 E(CDIH)=0.397 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 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-16748.983 grad(E)=1.982 E(BOND)=571.105 E(ANGL)=204.450 |
| E(DIHE)=1501.169 E(IMPR)=64.690 E(VDW )=1863.298 E(ELEC)=-21002.173 |
| E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=48.083 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-16753.695 grad(E)=1.477 E(BOND)=572.748 E(ANGL)=204.248 |
| E(DIHE)=1501.201 E(IMPR)=63.969 E(VDW )=1865.250 E(ELEC)=-21009.295 |
| E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=47.799 |
| 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= 38 ------ stepsize= 0.0000 -----------------------
| Etotal =-16753.715 grad(E)=1.573 E(BOND)=572.931 E(ANGL)=204.280 |
| E(DIHE)=1501.204 E(IMPR)=64.094 E(VDW )=1865.395 E(ELEC)=-21009.785 |
| E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=47.781 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0002 -----------------------
| Etotal =-16757.896 grad(E)=1.116 E(BOND)=574.100 E(ANGL)=203.794 |
| E(DIHE)=1500.927 E(IMPR)=63.830 E(VDW )=1866.767 E(ELEC)=-21015.348 |
| E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=47.619 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-16758.692 grad(E)=1.536 E(BOND)=575.379 E(ANGL)=203.804 |
| E(DIHE)=1500.759 E(IMPR)=64.693 E(VDW )=1867.754 E(ELEC)=-21019.040 |
| E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=47.519 |
| 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= 41 ------ stepsize= 0.0003 -----------------------
| Etotal =-16762.813 grad(E)=1.666 E(BOND)=577.425 E(ANGL)=203.163 |
| E(DIHE)=1500.576 E(IMPR)=65.143 E(VDW )=1870.227 E(ELEC)=-21027.362 |
| E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=47.527 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 42 ------ stepsize= 0.0000 -----------------------
| Etotal =-16762.884 grad(E)=1.463 E(BOND)=577.047 E(ANGL)=203.154 |
| E(DIHE)=1500.593 E(IMPR)=64.796 E(VDW )=1869.923 E(ELEC)=-21026.403 |
| E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=47.525 |
| 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= 43 ------ stepsize= 0.0003 -----------------------
| Etotal =-16766.123 grad(E)=1.660 E(BOND)=577.246 E(ANGL)=202.585 |
| E(DIHE)=1500.373 E(IMPR)=65.061 E(VDW )=1871.983 E(ELEC)=-21031.559 |
| E(HARM)=0.000 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=47.736 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 44 ------ stepsize= 0.0000 -----------------------
| Etotal =-16766.196 grad(E)=1.433 E(BOND)=577.119 E(ANGL)=202.595 |
| E(DIHE)=1500.398 E(IMPR)=64.721 E(VDW )=1871.704 E(ELEC)=-21030.896 |
| E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=47.707 |
| 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= 45 ------ stepsize= 0.0002 -----------------------
| Etotal =-16769.815 grad(E)=1.035 E(BOND)=577.028 E(ANGL)=202.157 |
| E(DIHE)=1500.115 E(IMPR)=63.681 E(VDW )=1873.544 E(ELEC)=-21034.680 |
| E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=47.933 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 46 ------ stepsize= 0.0000 -----------------------
| Etotal =-16769.886 grad(E)=1.180 E(BOND)=577.170 E(ANGL)=202.183 |
| E(DIHE)=1500.072 E(IMPR)=63.746 E(VDW )=1873.859 E(ELEC)=-21035.288 |
| E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=47.971 |
| 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= 47 ------ stepsize= 0.0003 -----------------------
| Etotal =-16772.464 grad(E)=1.327 E(BOND)=577.359 E(ANGL)=201.612 |
| E(DIHE)=1500.144 E(IMPR)=64.152 E(VDW )=1875.216 E(ELEC)=-21039.404 |
| E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=48.074 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 48 ------ stepsize= 0.0000 -----------------------
| Etotal =-16772.466 grad(E)=1.367 E(BOND)=577.383 E(ANGL)=201.605 |
| E(DIHE)=1500.146 E(IMPR)=64.210 E(VDW )=1875.260 E(ELEC)=-21039.531 |
| E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=48.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 49 ------ stepsize= 0.0002 -----------------------
| Etotal =-16774.615 grad(E)=1.397 E(BOND)=577.588 E(ANGL)=201.513 |
| E(DIHE)=1500.457 E(IMPR)=64.330 E(VDW )=1876.901 E(ELEC)=-21043.957 |
| E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=48.170 |
| 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= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =-16774.677 grad(E)=1.181 E(BOND)=577.487 E(ANGL)=201.478 |
| E(DIHE)=1500.411 E(IMPR)=64.076 E(VDW )=1876.658 E(ELEC)=-21043.324 |
| E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=48.156 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 51 ------ stepsize= 0.0002 -----------------------
| Etotal =-16777.171 grad(E)=0.846 E(BOND)=576.307 E(ANGL)=201.423 |
| E(DIHE)=1500.445 E(IMPR)=63.614 E(VDW )=1877.952 E(ELEC)=-21045.540 |
| E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=48.245 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 52 ------ stepsize= 0.0002 -----------------------
| Etotal =-16778.063 grad(E)=1.214 E(BOND)=575.542 E(ANGL)=201.678 |
| E(DIHE)=1500.491 E(IMPR)=63.984 E(VDW )=1879.378 E(ELEC)=-21047.868 |
| E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=48.346 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 53 ------ stepsize= 0.0003 -----------------------
| Etotal =-16780.774 grad(E)=1.234 E(BOND)=573.365 E(ANGL)=201.240 |
| E(DIHE)=1500.222 E(IMPR)=64.372 E(VDW )=1882.354 E(ELEC)=-21051.343 |
| E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=48.629 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 54 ------ stepsize= -0.0001 -----------------------
| Etotal =-16780.886 grad(E)=1.009 E(BOND)=573.580 E(ANGL)=201.211 |
| E(DIHE)=1500.262 E(IMPR)=64.020 E(VDW )=1881.842 E(ELEC)=-21050.768 |
| E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=48.580 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 55 ------ stepsize= 0.0003 -----------------------
| Etotal =-16783.074 grad(E)=0.932 E(BOND)=572.989 E(ANGL)=200.847 |
| E(DIHE)=1500.141 E(IMPR)=63.820 E(VDW )=1883.470 E(ELEC)=-21053.435 |
| E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=48.707 |
| 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= 56 ------ stepsize= 0.0000 -----------------------
| Etotal =-16783.107 grad(E)=1.051 E(BOND)=572.987 E(ANGL)=200.844 |
| E(DIHE)=1500.126 E(IMPR)=63.923 E(VDW )=1883.702 E(ELEC)=-21053.802 |
| E(HARM)=0.000 E(CDIH)=0.389 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 |
-------------------------------------------------------------------------------
--------------- cycle= 57 ------ stepsize= 0.0003 -----------------------
| Etotal =-16784.122 grad(E)=1.795 E(BOND)=574.012 E(ANGL)=200.872 |
| E(DIHE)=1500.050 E(IMPR)=64.385 E(VDW )=1885.672 E(ELEC)=-21058.309 |
| E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=48.812 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 58 ------ stepsize= -0.0001 -----------------------
| Etotal =-16784.546 grad(E)=1.104 E(BOND)=573.518 E(ANGL)=200.777 |
| E(DIHE)=1500.073 E(IMPR)=63.681 E(VDW )=1884.964 E(ELEC)=-21056.724 |
| E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=48.780 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 59 ------ stepsize= 0.0002 -----------------------
| Etotal =-16786.385 grad(E)=0.759 E(BOND)=574.521 E(ANGL)=200.685 |
| E(DIHE)=1499.978 E(IMPR)=63.361 E(VDW )=1886.282 E(ELEC)=-21060.382 |
| E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=48.795 |
| 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= 60 ------ stepsize= 0.0001 -----------------------
| Etotal =-16786.538 grad(E)=0.961 E(BOND)=575.043 E(ANGL)=200.739 |
| E(DIHE)=1499.943 E(IMPR)=63.544 E(VDW )=1886.804 E(ELEC)=-21061.785 |
| E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=48.802 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 61 ------ stepsize= 0.0002 -----------------------
| Etotal =-16788.697 grad(E)=0.740 E(BOND)=575.720 E(ANGL)=200.231 |
| E(DIHE)=1499.916 E(IMPR)=63.534 E(VDW )=1888.300 E(ELEC)=-21065.578 |
| E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=48.798 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 62 ------ stepsize= 0.0002 -----------------------
| Etotal =-16789.189 grad(E)=1.077 E(BOND)=576.604 E(ANGL)=200.062 |
| E(DIHE)=1499.904 E(IMPR)=64.017 E(VDW )=1889.478 E(ELEC)=-21068.446 |
| E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=48.799 |
| 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= 63 ------ stepsize= 0.0003 -----------------------
| Etotal =-16790.574 grad(E)=1.663 E(BOND)=577.869 E(ANGL)=199.576 |
| E(DIHE)=1499.990 E(IMPR)=64.709 E(VDW )=1892.290 E(ELEC)=-21074.231 |
| E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=48.797 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 64 ------ stepsize= -0.0001 -----------------------
| Etotal =-16790.983 grad(E)=1.071 E(BOND)=577.297 E(ANGL)=199.622 |
| E(DIHE)=1499.959 E(IMPR)=63.935 E(VDW )=1891.357 E(ELEC)=-21072.362 |
| E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=48.796 |
| 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= 65 ------ stepsize= 0.0002 -----------------------
| Etotal =-16792.709 grad(E)=0.948 E(BOND)=577.773 E(ANGL)=199.371 |
| E(DIHE)=1500.067 E(IMPR)=63.685 E(VDW )=1893.280 E(ELEC)=-21076.075 |
| E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=48.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 66 ------ stepsize= 0.0000 -----------------------
| Etotal =-16792.710 grad(E)=0.923 E(BOND)=577.749 E(ANGL)=199.370 |
| E(DIHE)=1500.064 E(IMPR)=63.667 E(VDW )=1893.229 E(ELEC)=-21075.978 |
| E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=48.766 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 67 ------ stepsize= 0.0002 -----------------------
| Etotal =-16794.207 grad(E)=0.887 E(BOND)=577.685 E(ANGL)=199.344 |
| E(DIHE)=1500.033 E(IMPR)=63.707 E(VDW )=1894.705 E(ELEC)=-21078.768 |
| E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=48.674 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 68 ------ stepsize= 0.0000 -----------------------
| Etotal =-16794.250 grad(E)=1.049 E(BOND)=577.727 E(ANGL)=199.372 |
| E(DIHE)=1500.029 E(IMPR)=63.875 E(VDW )=1895.008 E(ELEC)=-21079.328 |
| E(HARM)=0.000 E(CDIH)=0.411 E(NCS )=0.000 E(NOE )=48.656 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 69 ------ stepsize= 0.0002 -----------------------
| Etotal =-16795.766 grad(E)=0.977 E(BOND)=577.569 E(ANGL)=199.679 |
| E(DIHE)=1500.019 E(IMPR)=63.819 E(VDW )=1896.877 E(ELEC)=-21082.629 |
| E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=48.495 |
| 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= 70 ------ stepsize= 0.0000 -----------------------
| Etotal =-16795.767 grad(E)=0.962 E(BOND)=577.566 E(ANGL)=199.671 |
| E(DIHE)=1500.019 E(IMPR)=63.806 E(VDW )=1896.849 E(ELEC)=-21082.580 |
| E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=48.497 |
| 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= 71 ------ stepsize= 0.0002 -----------------------
| Etotal =-16797.310 grad(E)=0.677 E(BOND)=576.994 E(ANGL)=200.020 |
| E(DIHE)=1499.823 E(IMPR)=63.583 E(VDW )=1898.419 E(ELEC)=-21084.920 |
| E(HARM)=0.000 E(CDIH)=0.411 E(NCS )=0.000 E(NOE )=48.360 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 72 ------ stepsize= 0.0001 -----------------------
| Etotal =-16797.383 grad(E)=0.819 E(BOND)=576.925 E(ANGL)=200.164 |
| E(DIHE)=1499.773 E(IMPR)=63.714 E(VDW )=1898.851 E(ELEC)=-21085.547 |
| E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=48.324 |
| 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= 73 ------ stepsize= 0.0003 -----------------------
| Etotal =-16798.936 grad(E)=0.613 E(BOND)=575.881 E(ANGL)=199.787 |
| E(DIHE)=1499.769 E(IMPR)=63.955 E(VDW )=1900.305 E(ELEC)=-21087.330 |
| E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=48.272 |
| 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= 74 ------ stepsize= 0.0001 -----------------------
| Etotal =-16799.118 grad(E)=0.818 E(BOND)=575.561 E(ANGL)=199.725 |
| E(DIHE)=1499.771 E(IMPR)=64.301 E(VDW )=1901.023 E(ELEC)=-21088.182 |
| E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=48.250 |
| 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= 75 ------ stepsize= 0.0004 -----------------------
| Etotal =-16800.140 grad(E)=1.343 E(BOND)=574.526 E(ANGL)=199.458 |
| E(DIHE)=1499.696 E(IMPR)=65.296 E(VDW )=1903.657 E(ELEC)=-21091.452 |
| E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=48.263 |
| 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= 76 ------ stepsize= -0.0001 -----------------------
| Etotal =-16800.345 grad(E)=0.923 E(BOND)=574.718 E(ANGL)=199.470 |
| E(DIHE)=1499.714 E(IMPR)=64.701 E(VDW )=1902.879 E(ELEC)=-21090.504 |
| E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=48.257 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 77 ------ stepsize= 0.0002 -----------------------
| Etotal =-16801.343 grad(E)=0.959 E(BOND)=574.721 E(ANGL)=199.710 |
| E(DIHE)=1499.648 E(IMPR)=64.640 E(VDW )=1904.898 E(ELEC)=-21093.642 |
| E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=48.275 |
| 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= 78 ------ stepsize= 0.0000 -----------------------
| Etotal =-16801.379 grad(E)=0.795 E(BOND)=574.681 E(ANGL)=199.647 |
| E(DIHE)=1499.657 E(IMPR)=64.528 E(VDW )=1904.575 E(ELEC)=-21093.147 |
| E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=48.272 |
| 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= 79 ------ stepsize= 0.0002 -----------------------
| Etotal =-16802.406 grad(E)=0.584 E(BOND)=575.180 E(ANGL)=200.007 |
| E(DIHE)=1499.487 E(IMPR)=64.116 E(VDW )=1905.792 E(ELEC)=-21095.670 |
| E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=48.275 |
| 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= 80 ------ stepsize= 0.0001 -----------------------
| Etotal =-16802.539 grad(E)=0.784 E(BOND)=575.523 E(ANGL)=200.252 |
| E(DIHE)=1499.402 E(IMPR)=64.132 E(VDW )=1906.427 E(ELEC)=-21096.961 |
| E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=48.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 81 ------ stepsize= 0.0003 -----------------------
| Etotal =-16803.764 grad(E)=0.775 E(BOND)=576.421 E(ANGL)=200.449 |
| E(DIHE)=1499.311 E(IMPR)=63.685 E(VDW )=1908.258 E(ELEC)=-21100.624 |
| E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=48.316 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 82 ------ stepsize= 0.0000 -----------------------
| Etotal =-16803.773 grad(E)=0.843 E(BOND)=576.530 E(ANGL)=200.483 |
| E(DIHE)=1499.304 E(IMPR)=63.700 E(VDW )=1908.429 E(ELEC)=-21100.960 |
| E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=48.320 |
| 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= 83 ------ stepsize= 0.0003 -----------------------
| Etotal =-16804.935 grad(E)=0.868 E(BOND)=577.466 E(ANGL)=200.213 |
| E(DIHE)=1499.468 E(IMPR)=63.562 E(VDW )=1910.509 E(ELEC)=-21104.957 |
| E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=48.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 84 ------ stepsize= 0.0000 -----------------------
| Etotal =-16804.939 grad(E)=0.820 E(BOND)=577.402 E(ANGL)=200.218 |
| E(DIHE)=1499.458 E(IMPR)=63.529 E(VDW )=1910.395 E(ELEC)=-21104.742 |
| E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=48.375 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 85 ------ stepsize= 0.0002 -----------------------
| Etotal =-16806.262 grad(E)=0.625 E(BOND)=578.189 E(ANGL)=199.751 |
| E(DIHE)=1499.534 E(IMPR)=63.555 E(VDW )=1912.267 E(ELEC)=-21108.382 |
| E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=48.400 |
| 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= 86 ------ stepsize= 0.0001 -----------------------
| Etotal =-16806.316 grad(E)=0.753 E(BOND)=578.462 E(ANGL)=199.685 |
| E(DIHE)=1499.554 E(IMPR)=63.690 E(VDW )=1912.740 E(ELEC)=-21109.281 |
| E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=48.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 87 ------ stepsize= 0.0003 -----------------------
| Etotal =-16807.564 grad(E)=0.743 E(BOND)=579.463 E(ANGL)=199.438 |
| E(DIHE)=1499.574 E(IMPR)=63.879 E(VDW )=1914.850 E(ELEC)=-21113.540 |
| E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=48.331 |
| 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= 88 ------ stepsize= 0.0000 -----------------------
| Etotal =-16807.571 grad(E)=0.802 E(BOND)=579.570 E(ANGL)=199.435 |
| E(DIHE)=1499.577 E(IMPR)=63.944 E(VDW )=1915.027 E(ELEC)=-21113.890 |
| E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=48.325 |
| 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= 89 ------ stepsize= 0.0003 -----------------------
| Etotal =-16808.210 grad(E)=1.236 E(BOND)=580.283 E(ANGL)=199.553 |
| E(DIHE)=1499.737 E(IMPR)=64.316 E(VDW )=1917.319 E(ELEC)=-21118.047 |
| E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=48.178 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 90 ------ stepsize= -0.0001 -----------------------
| Etotal =-16808.413 grad(E)=0.786 E(BOND)=579.970 E(ANGL)=199.467 |
| E(DIHE)=1499.683 E(IMPR)=63.918 E(VDW )=1916.555 E(ELEC)=-21116.680 |
| E(HARM)=0.000 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=48.225 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 91 ------ stepsize= 0.0002 -----------------------
| Etotal =-16809.334 grad(E)=0.629 E(BOND)=579.732 E(ANGL)=199.613 |
| E(DIHE)=1499.749 E(IMPR)=63.817 E(VDW )=1917.966 E(ELEC)=-21118.771 |
| E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=48.126 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 92 ------ stepsize= 0.0000 -----------------------
| Etotal =-16809.352 grad(E)=0.719 E(BOND)=579.724 E(ANGL)=199.655 |
| E(DIHE)=1499.760 E(IMPR)=63.877 E(VDW )=1918.196 E(ELEC)=-21119.108 |
| E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=48.110 |
| 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= 93 ------ stepsize= 0.0002 -----------------------
| Etotal =-16810.370 grad(E)=0.562 E(BOND)=578.813 E(ANGL)=199.860 |
| E(DIHE)=1499.789 E(IMPR)=63.645 E(VDW )=1919.690 E(ELEC)=-21120.654 |
| E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=48.073 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 94 ------ stepsize= 0.0001 -----------------------
| Etotal =-16810.467 grad(E)=0.739 E(BOND)=578.512 E(ANGL)=200.013 |
| E(DIHE)=1499.804 E(IMPR)=63.714 E(VDW )=1920.326 E(ELEC)=-21121.300 |
| E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=48.058 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 95 ------ stepsize= 0.0003 -----------------------
| Etotal =-16811.482 grad(E)=0.876 E(BOND)=577.521 E(ANGL)=200.219 |
| E(DIHE)=1499.855 E(IMPR)=63.691 E(VDW )=1922.624 E(ELEC)=-21123.903 |
| E(HARM)=0.000 E(CDIH)=0.405 E(NCS )=0.000 E(NOE )=48.105 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 96 ------ stepsize= 0.0000 -----------------------
| Etotal =-16811.491 grad(E)=0.801 E(BOND)=577.582 E(ANGL)=200.188 |
| E(DIHE)=1499.850 E(IMPR)=63.639 E(VDW )=1922.431 E(ELEC)=-21123.688 |
| E(HARM)=0.000 E(CDIH)=0.405 E(NCS )=0.000 E(NOE )=48.101 |
| 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= 97 ------ stepsize= 0.0002 -----------------------
| Etotal =-16812.426 grad(E)=0.768 E(BOND)=577.211 E(ANGL)=200.242 |
| E(DIHE)=1499.794 E(IMPR)=63.577 E(VDW )=1924.628 E(ELEC)=-21126.487 |
| E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=48.185 |
| 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= 98 ------ stepsize= 0.0000 -----------------------
| Etotal =-16812.433 grad(E)=0.704 E(BOND)=577.224 E(ANGL)=200.226 |
| E(DIHE)=1499.798 E(IMPR)=63.533 E(VDW )=1924.451 E(ELEC)=-21126.265 |
| E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=48.178 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 99 ------ stepsize= 0.0002 -----------------------
| Etotal =-16813.344 grad(E)=0.581 E(BOND)=577.190 E(ANGL)=200.152 |
| E(DIHE)=1499.628 E(IMPR)=63.540 E(VDW )=1926.090 E(ELEC)=-21128.616 |
| E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=48.242 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0001 -----------------------
| Etotal =-16813.405 grad(E)=0.739 E(BOND)=577.245 E(ANGL)=200.169 |
| E(DIHE)=1499.572 E(IMPR)=63.669 E(VDW )=1926.649 E(ELEC)=-21129.406 |
| E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=48.264 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 101 ------ stepsize= 0.0003 -----------------------
| Etotal =-16813.813 grad(E)=1.134 E(BOND)=577.523 E(ANGL)=199.917 |
| E(DIHE)=1499.487 E(IMPR)=64.191 E(VDW )=1929.027 E(ELEC)=-21132.752 |
| E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=48.364 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 102 ------ stepsize= -0.0001 -----------------------
| Etotal =-16814.021 grad(E)=0.664 E(BOND)=577.366 E(ANGL)=199.971 |
| E(DIHE)=1499.517 E(IMPR)=63.747 E(VDW )=1928.147 E(ELEC)=-21131.524 |
| E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=48.327 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 103 ------ stepsize= 0.0002 -----------------------
| Etotal =-16814.774 grad(E)=0.453 E(BOND)=577.414 E(ANGL)=199.715 |
| E(DIHE)=1499.454 E(IMPR)=63.711 E(VDW )=1929.436 E(ELEC)=-21133.307 |
| E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=48.380 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 104 ------ stepsize= 0.0002 -----------------------
| Etotal =-16815.049 grad(E)=0.611 E(BOND)=577.638 E(ANGL)=199.563 |
| E(DIHE)=1499.390 E(IMPR)=63.884 E(VDW )=1930.834 E(ELEC)=-21135.216 |
| E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=48.439 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 105 ------ stepsize= 0.0004 -----------------------
| Etotal =-16816.149 grad(E)=0.526 E(BOND)=578.601 E(ANGL)=199.578 |
| E(DIHE)=1499.366 E(IMPR)=63.752 E(VDW )=1933.127 E(ELEC)=-21139.464 |
| E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=48.476 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 106 ------ stepsize= 0.0001 -----------------------
| Etotal =-16816.230 grad(E)=0.680 E(BOND)=579.064 E(ANGL)=199.654 |
| E(DIHE)=1499.360 E(IMPR)=63.803 E(VDW )=1933.954 E(ELEC)=-21140.974 |
| E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=48.490 |
| 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= 107 ------ stepsize= 0.0004 -----------------------
| Etotal =-16816.502 grad(E)=1.470 E(BOND)=580.288 E(ANGL)=200.103 |
| E(DIHE)=1499.228 E(IMPR)=64.571 E(VDW )=1937.040 E(ELEC)=-21146.696 |
| E(HARM)=0.000 E(CDIH)=0.403 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 |
-------------------------------------------------------------------------------
--------------- cycle= 108 ------ stepsize= -0.0002 -----------------------
| Etotal =-16816.897 grad(E)=0.777 E(BOND)=579.675 E(ANGL)=199.853 |
| E(DIHE)=1499.281 E(IMPR)=63.880 E(VDW )=1935.688 E(ELEC)=-21144.211 |
| E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=48.529 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 109 ------ stepsize= 0.0002 -----------------------
| Etotal =-16817.746 grad(E)=0.524 E(BOND)=580.004 E(ANGL)=199.911 |
| E(DIHE)=1499.282 E(IMPR)=63.780 E(VDW )=1937.380 E(ELEC)=-21147.075 |
| E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=48.571 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 110 ------ stepsize= 0.0001 -----------------------
| Etotal =-16817.814 grad(E)=0.658 E(BOND)=580.196 E(ANGL)=199.978 |
| E(DIHE)=1499.285 E(IMPR)=63.865 E(VDW )=1938.022 E(ELEC)=-21148.146 |
| E(HARM)=0.000 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=48.587 |
| 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= 111 ------ stepsize= 0.0002 -----------------------
| Etotal =-16818.648 grad(E)=0.525 E(BOND)=580.185 E(ANGL)=199.618 |
| E(DIHE)=1499.304 E(IMPR)=63.691 E(VDW )=1939.641 E(ELEC)=-21150.093 |
| E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=48.600 |
| 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= 112 ------ stepsize= 0.0001 -----------------------
| Etotal =-16818.711 grad(E)=0.673 E(BOND)=580.244 E(ANGL)=199.528 |
| E(DIHE)=1499.314 E(IMPR)=63.750 E(VDW )=1940.231 E(ELEC)=-21150.793 |
| E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=48.605 |
| 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= 113 ------ stepsize= 0.0003 -----------------------
| Etotal =-16819.417 grad(E)=0.829 E(BOND)=579.851 E(ANGL)=199.245 |
| E(DIHE)=1499.293 E(IMPR)=63.505 E(VDW )=1942.510 E(ELEC)=-21152.879 |
| E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=48.645 |
| 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= 114 ------ stepsize= -0.0001 -----------------------
| Etotal =-16819.450 grad(E)=0.673 E(BOND)=579.883 E(ANGL)=199.273 |
| E(DIHE)=1499.296 E(IMPR)=63.456 E(VDW )=1942.106 E(ELEC)=-21152.514 |
| E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=48.637 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 115 ------ stepsize= 0.0002 -----------------------
| Etotal =-16820.217 grad(E)=0.599 E(BOND)=579.368 E(ANGL)=199.402 |
| E(DIHE)=1499.274 E(IMPR)=63.247 E(VDW )=1943.890 E(ELEC)=-21154.468 |
| E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=48.680 |
| 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= 116 ------ stepsize= 0.0000 -----------------------
| Etotal =-16820.218 grad(E)=0.621 E(BOND)=579.356 E(ANGL)=199.411 |
| E(DIHE)=1499.274 E(IMPR)=63.255 E(VDW )=1943.959 E(ELEC)=-21154.543 |
| E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=48.682 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 117 ------ stepsize= 0.0003 -----------------------
| Etotal =-16821.024 grad(E)=0.498 E(BOND)=579.019 E(ANGL)=199.608 |
| E(DIHE)=1499.220 E(IMPR)=63.030 E(VDW )=1945.459 E(ELEC)=-21156.416 |
| E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=48.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 118 ------ stepsize= 0.0001 -----------------------
| Etotal =-16821.070 grad(E)=0.622 E(BOND)=578.977 E(ANGL)=199.710 |
| E(DIHE)=1499.207 E(IMPR)=63.045 E(VDW )=1945.921 E(ELEC)=-21156.984 |
| E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=48.696 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 119 ------ stepsize= 0.0003 -----------------------
| Etotal =-16821.537 grad(E)=1.077 E(BOND)=578.597 E(ANGL)=199.909 |
| E(DIHE)=1499.073 E(IMPR)=63.256 E(VDW )=1947.790 E(ELEC)=-21159.235 |
| E(HARM)=0.000 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=48.698 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 120 ------ stepsize= -0.0001 -----------------------
| Etotal =-16821.657 grad(E)=0.716 E(BOND)=578.670 E(ANGL)=199.815 |
| E(DIHE)=1499.113 E(IMPR)=63.012 E(VDW )=1947.203 E(ELEC)=-21158.536 |
| E(HARM)=0.000 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=48.697 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 121 ------ stepsize= 0.0002 -----------------------
| Etotal =-16822.364 grad(E)=0.479 E(BOND)=578.371 E(ANGL)=199.876 |
| E(DIHE)=1499.035 E(IMPR)=62.806 E(VDW )=1948.458 E(ELEC)=-21160.004 |
| E(HARM)=0.000 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=48.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 122 ------ stepsize= 0.0000 -----------------------
| Etotal =-16822.395 grad(E)=0.573 E(BOND)=578.334 E(ANGL)=199.921 |
| E(DIHE)=1499.016 E(IMPR)=62.829 E(VDW )=1948.783 E(ELEC)=-21160.378 |
| E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=48.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 123 ------ stepsize= 0.0002 -----------------------
| Etotal =-16823.039 grad(E)=0.432 E(BOND)=578.240 E(ANGL)=199.837 |
| E(DIHE)=1498.922 E(IMPR)=62.803 E(VDW )=1949.779 E(ELEC)=-21161.706 |
| E(HARM)=0.000 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=48.677 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 124 ------ stepsize= 0.0001 -----------------------
| Etotal =-16823.137 grad(E)=0.595 E(BOND)=578.260 E(ANGL)=199.836 |
| E(DIHE)=1498.870 E(IMPR)=62.924 E(VDW )=1950.355 E(ELEC)=-21162.462 |
| E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=48.667 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 125 ------ stepsize= 0.0003 -----------------------
| Etotal =-16823.888 grad(E)=0.556 E(BOND)=578.996 E(ANGL)=199.827 |
| E(DIHE)=1498.755 E(IMPR)=62.910 E(VDW )=1952.053 E(ELEC)=-21165.457 |
| E(HARM)=0.000 E(CDIH)=0.397 E(NCS )=0.000 E(NOE )=48.632 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 126 ------ stepsize= 0.0000 -----------------------
| Etotal =-16823.888 grad(E)=0.562 E(BOND)=579.007 E(ANGL)=199.828 |
| E(DIHE)=1498.754 E(IMPR)=62.914 E(VDW )=1952.073 E(ELEC)=-21165.492 |
| E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=48.632 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 127 ------ stepsize= 0.0003 -----------------------
| Etotal =-16824.603 grad(E)=0.675 E(BOND)=579.984 E(ANGL)=199.969 |
| E(DIHE)=1498.675 E(IMPR)=63.109 E(VDW )=1953.522 E(ELEC)=-21168.878 |
| E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=48.628 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 128 ------ stepsize= 0.0000 -----------------------
| Etotal =-16824.607 grad(E)=0.723 E(BOND)=580.069 E(ANGL)=199.987 |
| E(DIHE)=1498.669 E(IMPR)=63.147 E(VDW )=1953.629 E(ELEC)=-21169.124 |
| E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=48.627 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 129 ------ stepsize= 0.0002 -----------------------
| Etotal =-16825.146 grad(E)=0.757 E(BOND)=581.131 E(ANGL)=200.091 |
| E(DIHE)=1498.639 E(IMPR)=63.359 E(VDW )=1955.182 E(ELEC)=-21172.534 |
| E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=48.603 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 130 ------ stepsize= 0.0000 -----------------------
| Etotal =-16825.181 grad(E)=0.588 E(BOND)=580.892 E(ANGL)=200.054 |
| E(DIHE)=1498.644 E(IMPR)=63.222 E(VDW )=1954.869 E(ELEC)=-21171.854 |
| E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=48.608 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 131 ------ stepsize= 0.0002 -----------------------
| Etotal =-16825.766 grad(E)=0.412 E(BOND)=580.969 E(ANGL)=199.853 |
| E(DIHE)=1498.662 E(IMPR)=63.269 E(VDW )=1955.713 E(ELEC)=-21173.178 |
| E(HARM)=0.000 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=48.567 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 132 ------ stepsize= 0.0002 -----------------------
| Etotal =-16826.021 grad(E)=0.564 E(BOND)=581.231 E(ANGL)=199.713 |
| E(DIHE)=1498.687 E(IMPR)=63.490 E(VDW )=1956.759 E(ELEC)=-21174.790 |
| E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=48.520 |
| 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= 133 ------ stepsize= 0.0004 -----------------------
| Etotal =-16826.522 grad(E)=0.854 E(BOND)=581.187 E(ANGL)=199.676 |
| E(DIHE)=1498.803 E(IMPR)=63.803 E(VDW )=1958.355 E(ELEC)=-21177.186 |
| E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=48.464 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 134 ------ stepsize= -0.0001 -----------------------
| Etotal =-16826.594 grad(E)=0.614 E(BOND)=581.160 E(ANGL)=199.660 |
| E(DIHE)=1498.772 E(IMPR)=63.591 E(VDW )=1957.934 E(ELEC)=-21176.563 |
| E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=48.478 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 135 ------ stepsize= 0.0002 -----------------------
| Etotal =-16827.184 grad(E)=0.534 E(BOND)=580.955 E(ANGL)=199.680 |
| E(DIHE)=1498.863 E(IMPR)=63.602 E(VDW )=1959.046 E(ELEC)=-21178.193 |
| E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=48.475 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 136 ------ stepsize= 0.0000 -----------------------
| Etotal =-16827.184 grad(E)=0.549 E(BOND)=580.954 E(ANGL)=199.683 |
| E(DIHE)=1498.866 E(IMPR)=63.612 E(VDW )=1959.079 E(ELEC)=-21178.241 |
| E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=48.475 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 137 ------ stepsize= 0.0002 -----------------------
| Etotal =-16827.729 grad(E)=0.482 E(BOND)=580.513 E(ANGL)=199.752 |
| E(DIHE)=1498.920 E(IMPR)=63.457 E(VDW )=1959.963 E(ELEC)=-21179.238 |
| E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=48.504 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 138 ------ stepsize= 0.0000 -----------------------
| Etotal =-16827.741 grad(E)=0.560 E(BOND)=580.454 E(ANGL)=199.777 |
| E(DIHE)=1498.930 E(IMPR)=63.479 E(VDW )=1960.123 E(ELEC)=-21179.415 |
| E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=48.509 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 139 ------ stepsize= 0.0003 -----------------------
| Etotal =-16828.241 grad(E)=0.689 E(BOND)=579.614 E(ANGL)=199.932 |
| E(DIHE)=1498.990 E(IMPR)=63.338 E(VDW )=1961.136 E(ELEC)=-21180.209 |
| E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=48.558 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 140 ------ stepsize= 0.0000 -----------------------
| Etotal =-16828.246 grad(E)=0.622 E(BOND)=579.682 E(ANGL)=199.910 |
| E(DIHE)=1498.984 E(IMPR)=63.319 E(VDW )=1961.039 E(ELEC)=-21180.135 |
| E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=48.554 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 141 ------ stepsize= 0.0002 -----------------------
| Etotal =-16828.750 grad(E)=0.504 E(BOND)=578.944 E(ANGL)=200.058 |
| E(DIHE)=1498.869 E(IMPR)=63.210 E(VDW )=1961.893 E(ELEC)=-21180.705 |
| E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=48.590 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 142 ------ stepsize= 0.0000 -----------------------
| Etotal =-16828.750 grad(E)=0.503 E(BOND)=578.945 E(ANGL)=200.058 |
| E(DIHE)=1498.870 E(IMPR)=63.209 E(VDW )=1961.891 E(ELEC)=-21180.703 |
| E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=48.590 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 143 ------ stepsize= 0.0002 -----------------------
| Etotal =-16829.253 grad(E)=0.357 E(BOND)=578.736 E(ANGL)=199.865 |
| E(DIHE)=1498.808 E(IMPR)=63.189 E(VDW )=1962.391 E(ELEC)=-21181.221 |
| E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=48.590 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 144 ------ stepsize= 0.0002 -----------------------
| Etotal =-16829.442 grad(E)=0.507 E(BOND)=578.630 E(ANGL)=199.732 |
| E(DIHE)=1498.744 E(IMPR)=63.307 E(VDW )=1962.945 E(ELEC)=-21181.782 |
| E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=48.592 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 145 ------ stepsize= 0.0004 -----------------------
| Etotal =-16829.985 grad(E)=0.714 E(BOND)=579.197 E(ANGL)=199.423 |
| E(DIHE)=1498.667 E(IMPR)=63.573 E(VDW )=1964.080 E(ELEC)=-21183.884 |
| E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=48.558 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 146 ------ stepsize= -0.0001 -----------------------
| Etotal =-16830.011 grad(E)=0.581 E(BOND)=579.066 E(ANGL)=199.459 |
| E(DIHE)=1498.680 E(IMPR)=63.458 E(VDW )=1963.877 E(ELEC)=-21183.513 |
| E(HARM)=0.000 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=48.563 |
| 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= 147 ------ stepsize= 0.0003 -----------------------
| Etotal =-16830.433 grad(E)=0.718 E(BOND)=579.752 E(ANGL)=199.382 |
| E(DIHE)=1498.597 E(IMPR)=63.533 E(VDW )=1964.892 E(ELEC)=-21185.510 |
| E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=48.520 |
| 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= 148 ------ stepsize= -0.0001 -----------------------
| Etotal =-16830.464 grad(E)=0.557 E(BOND)=579.587 E(ANGL)=199.384 |
| E(DIHE)=1498.614 E(IMPR)=63.442 E(VDW )=1964.682 E(ELEC)=-21185.100 |
| E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=48.529 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 149 ------ stepsize= 0.0002 -----------------------
| Etotal =-16830.958 grad(E)=0.448 E(BOND)=580.115 E(ANGL)=199.363 |
| E(DIHE)=1498.487 E(IMPR)=63.350 E(VDW )=1965.449 E(ELEC)=-21186.581 |
| E(HARM)=0.000 E(CDIH)=0.393 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 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0000 -----------------------
| Etotal =-16830.976 grad(E)=0.536 E(BOND)=580.258 E(ANGL)=199.373 |
| E(DIHE)=1498.458 E(IMPR)=63.383 E(VDW )=1965.625 E(ELEC)=-21186.918 |
| E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=48.453 |
| 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= 151 ------ stepsize= 0.0003 -----------------------
| Etotal =-16831.439 grad(E)=0.554 E(BOND)=580.999 E(ANGL)=199.213 |
| E(DIHE)=1498.436 E(IMPR)=63.287 E(VDW )=1966.442 E(ELEC)=-21188.539 |
| E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=48.339 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 152 ------ stepsize= 0.0000 -----------------------
| Etotal =-16831.440 grad(E)=0.543 E(BOND)=580.983 E(ANGL)=199.215 |
| E(DIHE)=1498.436 E(IMPR)=63.284 E(VDW )=1966.426 E(ELEC)=-21188.508 |
| E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=48.341 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 153 ------ stepsize= 0.0002 -----------------------
| Etotal =-16831.908 grad(E)=0.493 E(BOND)=581.667 E(ANGL)=199.160 |
| E(DIHE)=1498.378 E(IMPR)=63.197 E(VDW )=1967.093 E(ELEC)=-21190.004 |
| E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=48.223 |
| 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= 154 ------ stepsize= 0.0000 -----------------------
| Etotal =-16831.908 grad(E)=0.498 E(BOND)=581.675 E(ANGL)=199.160 |
| E(DIHE)=1498.377 E(IMPR)=63.198 E(VDW )=1967.099 E(ELEC)=-21190.018 |
| E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=48.222 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 155 ------ stepsize= 0.0002 -----------------------
| Etotal =-16832.407 grad(E)=0.363 E(BOND)=581.989 E(ANGL)=199.395 |
| E(DIHE)=1498.336 E(IMPR)=63.021 E(VDW )=1967.623 E(ELEC)=-21191.307 |
| E(HARM)=0.000 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=48.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 156 ------ stepsize= 0.0001 -----------------------
| Etotal =-16832.445 grad(E)=0.460 E(BOND)=582.144 E(ANGL)=199.507 |
| E(DIHE)=1498.322 E(IMPR)=63.025 E(VDW )=1967.817 E(ELEC)=-21191.774 |
| E(HARM)=0.000 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=48.137 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 157 ------ stepsize= 0.0003 -----------------------
| Etotal =-16832.939 grad(E)=0.513 E(BOND)=582.016 E(ANGL)=199.623 |
| E(DIHE)=1498.312 E(IMPR)=63.074 E(VDW )=1968.412 E(ELEC)=-21192.850 |
| E(HARM)=0.000 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=48.098 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 158 ------ stepsize= 0.0000 -----------------------
| Etotal =-16832.941 grad(E)=0.553 E(BOND)=582.016 E(ANGL)=199.639 |
| E(DIHE)=1498.312 E(IMPR)=63.096 E(VDW )=1968.460 E(ELEC)=-21192.936 |
| E(HARM)=0.000 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=48.095 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 159 ------ stepsize= 0.0002 -----------------------
| Etotal =-16833.236 grad(E)=0.740 E(BOND)=581.519 E(ANGL)=199.615 |
| E(DIHE)=1498.313 E(IMPR)=63.282 E(VDW )=1969.071 E(ELEC)=-21193.490 |
| E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=48.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 160 ------ stepsize= -0.0001 -----------------------
| Etotal =-16833.294 grad(E)=0.501 E(BOND)=581.639 E(ANGL)=199.607 |
| E(DIHE)=1498.312 E(IMPR)=63.128 E(VDW )=1968.892 E(ELEC)=-21193.331 |
| E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=48.081 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 161 ------ stepsize= 0.0002 -----------------------
| Etotal =-16833.713 grad(E)=0.347 E(BOND)=581.091 E(ANGL)=199.500 |
| E(DIHE)=1498.341 E(IMPR)=63.071 E(VDW )=1969.227 E(ELEC)=-21193.399 |
| E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=48.081 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 162 ------ stepsize= 0.0001 -----------------------
| Etotal =-16833.819 grad(E)=0.480 E(BOND)=580.719 E(ANGL)=199.456 |
| E(DIHE)=1498.367 E(IMPR)=63.128 E(VDW )=1969.505 E(ELEC)=-21193.451 |
| E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=48.082 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 163 ------ stepsize= 0.0003 -----------------------
| Etotal =-16834.198 grad(E)=0.589 E(BOND)=579.865 E(ANGL)=199.534 |
| E(DIHE)=1498.319 E(IMPR)=63.191 E(VDW )=1970.133 E(ELEC)=-21193.715 |
| E(HARM)=0.000 E(CDIH)=0.363 E(NCS )=0.000 E(NOE )=48.112 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 164 ------ stepsize= -0.0001 -----------------------
| Etotal =-16834.216 grad(E)=0.479 E(BOND)=579.996 E(ANGL)=199.509 |
| E(DIHE)=1498.327 E(IMPR)=63.128 E(VDW )=1970.022 E(ELEC)=-21193.670 |
| E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=48.107 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 165 ------ stepsize= 0.0003 -----------------------
| Etotal =-16834.633 grad(E)=0.458 E(BOND)=579.525 E(ANGL)=199.575 |
| E(DIHE)=1498.291 E(IMPR)=63.115 E(VDW )=1970.541 E(ELEC)=-21194.194 |
| E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=48.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 166 ------ stepsize= 0.0000 -----------------------
| Etotal =-16834.634 grad(E)=0.482 E(BOND)=579.506 E(ANGL)=199.582 |
| E(DIHE)=1498.289 E(IMPR)=63.125 E(VDW )=1970.569 E(ELEC)=-21194.221 |
| E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=48.158 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 167 ------ stepsize= 0.0003 -----------------------
| Etotal =-16835.030 grad(E)=0.504 E(BOND)=579.479 E(ANGL)=199.495 |
| E(DIHE)=1498.255 E(IMPR)=63.276 E(VDW )=1971.073 E(ELEC)=-21195.194 |
| E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=48.216 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 168 ------ stepsize= 0.0000 -----------------------
| Etotal =-16835.031 grad(E)=0.479 E(BOND)=579.476 E(ANGL)=199.496 |
| E(DIHE)=1498.256 E(IMPR)=63.256 E(VDW )=1971.048 E(ELEC)=-21195.146 |
| E(HARM)=0.000 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=48.213 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 169 ------ stepsize= 0.0003 -----------------------
| Etotal =-16835.470 grad(E)=0.444 E(BOND)=579.687 E(ANGL)=199.365 |
| E(DIHE)=1498.215 E(IMPR)=63.171 E(VDW )=1971.515 E(ELEC)=-21196.061 |
| E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=48.252 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 170 ------ stepsize= 0.0000 -----------------------
| Etotal =-16835.476 grad(E)=0.497 E(BOND)=579.729 E(ANGL)=199.358 |
| E(DIHE)=1498.210 E(IMPR)=63.185 E(VDW )=1971.576 E(ELEC)=-21196.179 |
| E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=48.257 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 171 ------ stepsize= 0.0003 -----------------------
| Etotal =-16835.660 grad(E)=0.769 E(BOND)=580.222 E(ANGL)=199.158 |
| E(DIHE)=1498.125 E(IMPR)=63.393 E(VDW )=1972.040 E(ELEC)=-21197.250 |
| E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=48.260 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 172 ------ stepsize= -0.0001 -----------------------
| Etotal =-16835.756 grad(E)=0.449 E(BOND)=580.015 E(ANGL)=199.216 |
| E(DIHE)=1498.156 E(IMPR)=63.198 E(VDW )=1971.867 E(ELEC)=-21196.856 |
| E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=48.258 |
| 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= 173 ------ stepsize= 0.0002 -----------------------
| Etotal =-16836.094 grad(E)=0.296 E(BOND)=580.335 E(ANGL)=199.073 |
| E(DIHE)=1498.143 E(IMPR)=63.217 E(VDW )=1972.072 E(ELEC)=-21197.550 |
| E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=48.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 174 ------ stepsize= 0.0002 -----------------------
| Etotal =-16836.190 grad(E)=0.390 E(BOND)=580.692 E(ANGL)=198.992 |
| E(DIHE)=1498.132 E(IMPR)=63.310 E(VDW )=1972.261 E(ELEC)=-21198.168 |
| E(HARM)=0.000 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=48.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 175 ------ stepsize= 0.0003 -----------------------
| Etotal =-16836.594 grad(E)=0.331 E(BOND)=581.395 E(ANGL)=199.078 |
| E(DIHE)=1498.107 E(IMPR)=63.130 E(VDW )=1972.543 E(ELEC)=-21199.395 |
| E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=48.184 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 176 ------ stepsize= 0.0001 -----------------------
| Etotal =-16836.618 grad(E)=0.416 E(BOND)=581.645 E(ANGL)=199.125 |
| E(DIHE)=1498.100 E(IMPR)=63.116 E(VDW )=1972.632 E(ELEC)=-21199.772 |
| E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=48.173 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 177 ------ stepsize= 0.0004 -----------------------
| Etotal =-16836.870 grad(E)=0.705 E(BOND)=582.419 E(ANGL)=199.082 |
| E(DIHE)=1498.050 E(IMPR)=63.333 E(VDW )=1972.875 E(ELEC)=-21201.082 |
| E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=48.082 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 178 ------ stepsize= -0.0001 -----------------------
| Etotal =-16836.922 grad(E)=0.485 E(BOND)=582.168 E(ANGL)=199.079 |
| E(DIHE)=1498.064 E(IMPR)=63.191 E(VDW )=1972.803 E(ELEC)=-21200.702 |
| E(HARM)=0.000 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=48.108 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 179 ------ stepsize= 0.0002 -----------------------
| Etotal =-16837.217 grad(E)=0.443 E(BOND)=582.397 E(ANGL)=199.016 |
| E(DIHE)=1497.998 E(IMPR)=63.284 E(VDW )=1972.919 E(ELEC)=-21201.229 |
| E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=48.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 180 ------ stepsize= 0.0000 -----------------------
| Etotal =-16837.217 grad(E)=0.431 E(BOND)=582.389 E(ANGL)=199.017 |
| E(DIHE)=1497.999 E(IMPR)=63.277 E(VDW )=1972.916 E(ELEC)=-21201.216 |
| E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=48.027 |
| 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= 181 ------ stepsize= 0.0002 -----------------------
| Etotal =-16837.547 grad(E)=0.302 E(BOND)=582.184 E(ANGL)=198.988 |
| E(DIHE)=1497.978 E(IMPR)=63.197 E(VDW )=1972.988 E(ELEC)=-21201.220 |
| E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=47.968 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 182 ------ stepsize= 0.0001 -----------------------
| Etotal =-16837.613 grad(E)=0.415 E(BOND)=582.090 E(ANGL)=198.999 |
| E(DIHE)=1497.966 E(IMPR)=63.214 E(VDW )=1973.042 E(ELEC)=-21201.221 |
| E(HARM)=0.000 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=47.927 |
| 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= 183 ------ stepsize= 0.0003 -----------------------
| Etotal =-16837.933 grad(E)=0.518 E(BOND)=581.629 E(ANGL)=199.086 |
| E(DIHE)=1497.837 E(IMPR)=63.424 E(VDW )=1973.103 E(ELEC)=-21201.257 |
| E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=47.880 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 184 ------ stepsize= 0.0000 -----------------------
| Etotal =-16837.938 grad(E)=0.456 E(BOND)=581.672 E(ANGL)=199.070 |
| E(DIHE)=1497.851 E(IMPR)=63.376 E(VDW )=1973.095 E(ELEC)=-21201.253 |
| E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=47.885 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 185 ------ stepsize= 0.0002 -----------------------
| Etotal =-16838.237 grad(E)=0.415 E(BOND)=581.293 E(ANGL)=199.197 |
| E(DIHE)=1497.846 E(IMPR)=63.374 E(VDW )=1973.149 E(ELEC)=-21201.322 |
| E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=47.867 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 186 ------ stepsize= 0.0000 -----------------------
| Etotal =-16838.239 grad(E)=0.383 E(BOND)=581.315 E(ANGL)=199.184 |
| E(DIHE)=1497.846 E(IMPR)=63.360 E(VDW )=1973.145 E(ELEC)=-21201.318 |
| E(HARM)=0.000 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=47.868 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 187 ------ stepsize= 0.0002 -----------------------
| Etotal =-16838.527 grad(E)=0.298 E(BOND)=580.957 E(ANGL)=199.313 |
| E(DIHE)=1497.887 E(IMPR)=63.224 E(VDW )=1973.159 E(ELEC)=-21201.277 |
| E(HARM)=0.000 E(CDIH)=0.352 E(NCS )=0.000 E(NOE )=47.858 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 188 ------ stepsize= 0.0001 -----------------------
| Etotal =-16838.569 grad(E)=0.411 E(BOND)=580.795 E(ANGL)=199.407 |
| E(DIHE)=1497.910 E(IMPR)=63.204 E(VDW )=1973.169 E(ELEC)=-21201.254 |
| E(HARM)=0.000 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=47.852 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 189 ------ stepsize= 0.0003 -----------------------
| Etotal =-16838.751 grad(E)=0.650 E(BOND)=580.383 E(ANGL)=199.485 |
| E(DIHE)=1497.956 E(IMPR)=63.160 E(VDW )=1973.166 E(ELEC)=-21201.076 |
| E(HARM)=0.000 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=47.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 190 ------ stepsize= -0.0001 -----------------------
| Etotal =-16838.796 grad(E)=0.431 E(BOND)=580.494 E(ANGL)=199.449 |
| E(DIHE)=1497.941 E(IMPR)=63.103 E(VDW )=1973.166 E(ELEC)=-21201.132 |
| E(HARM)=0.000 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=47.834 |
| 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= 191 ------ stepsize= 0.0002 -----------------------
| Etotal =-16839.084 grad(E)=0.306 E(BOND)=580.308 E(ANGL)=199.386 |
| E(DIHE)=1497.916 E(IMPR)=63.060 E(VDW )=1973.158 E(ELEC)=-21201.085 |
| E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=47.816 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 192 ------ stepsize= 0.0001 -----------------------
| Etotal =-16839.106 grad(E)=0.387 E(BOND)=580.261 E(ANGL)=199.377 |
| E(DIHE)=1497.907 E(IMPR)=63.089 E(VDW )=1973.157 E(ELEC)=-21201.067 |
| E(HARM)=0.000 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=47.810 |
| 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= 193 ------ stepsize= 0.0003 -----------------------
| Etotal =-16839.409 grad(E)=0.313 E(BOND)=580.413 E(ANGL)=199.265 |
| E(DIHE)=1497.928 E(IMPR)=63.182 E(VDW )=1973.139 E(ELEC)=-21201.505 |
| E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=47.803 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 194 ------ stepsize= 0.0001 -----------------------
| Etotal =-16839.424 grad(E)=0.384 E(BOND)=580.472 E(ANGL)=199.246 |
| E(DIHE)=1497.934 E(IMPR)=63.242 E(VDW )=1973.135 E(ELEC)=-21201.623 |
| E(HARM)=0.000 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=47.801 |
| 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= 195 ------ stepsize= 0.0003 -----------------------
| Etotal =-16839.750 grad(E)=0.374 E(BOND)=580.970 E(ANGL)=199.431 |
| E(DIHE)=1497.919 E(IMPR)=63.231 E(VDW )=1972.970 E(ELEC)=-21202.406 |
| E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=47.776 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 196 ------ stepsize= 0.0000 -----------------------
| Etotal =-16839.751 grad(E)=0.390 E(BOND)=580.996 E(ANGL)=199.442 |
| E(DIHE)=1497.919 E(IMPR)=63.237 E(VDW )=1972.963 E(ELEC)=-21202.441 |
| E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=47.775 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 197 ------ stepsize= 0.0003 -----------------------
| Etotal =-16839.995 grad(E)=0.578 E(BOND)=581.504 E(ANGL)=199.632 |
| E(DIHE)=1497.917 E(IMPR)=63.229 E(VDW )=1972.661 E(ELEC)=-21203.014 |
| E(HARM)=0.000 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=47.731 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 198 ------ stepsize= -0.0001 -----------------------
| Etotal =-16840.011 grad(E)=0.454 E(BOND)=581.387 E(ANGL)=199.585 |
| E(DIHE)=1497.917 E(IMPR)=63.189 E(VDW )=1972.721 E(ELEC)=-21202.899 |
| E(HARM)=0.000 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=47.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 199 ------ stepsize= 0.0002 -----------------------
| Etotal =-16840.292 grad(E)=0.357 E(BOND)=581.698 E(ANGL)=199.617 |
| E(DIHE)=1497.904 E(IMPR)=63.093 E(VDW )=1972.405 E(ELEC)=-21203.074 |
| E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=47.721 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0000 -----------------------
| Etotal =-16840.293 grad(E)=0.384 E(BOND)=581.727 E(ANGL)=199.622 |
| E(DIHE)=1497.903 E(IMPR)=63.098 E(VDW )=1972.380 E(ELEC)=-21203.088 |
| E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=47.720 |
| 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 |
-------------------------------------------------------------------------------
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. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe = $violations)
EVALUATE: symbol $V_NOE set to 0.000000E+00 (real)
X-PLOR> print threshold=0.5 noe
NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.5 = $violations)
EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.4 noe
NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.4 = $violations)
EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.3 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.629 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.329 E(NOE)= 5.413
NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 1 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 1 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.3 = $violations)
EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real)
X-PLOR> print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 69 ==========
set-i-atoms
4 ALA HA
set-j-atoms
5 GLU HN
R<average>= 2.721 NOE= 0.00 (- 0.00/+ 2.52) Delta= -0.201 E(NOE)= 2.027
========== spectrum 1 restraint 144 ==========
set-i-atoms
21 CYS HB2
set-j-atoms
34 HIS HE1
R<average>= 4.007 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.277 E(NOE)= 3.847
========== spectrum 1 restraint 152 ==========
set-i-atoms
31 LEU HG
set-j-atoms
32 LYS HN
R<average>= 4.598 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.248 E(NOE)= 3.084
========== spectrum 1 restraint 304 ==========
set-i-atoms
3 ASN HN
set-j-atoms
3 ASN HB2
R<average>= 3.442 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.272 E(NOE)= 3.699
========== spectrum 1 restraint 393 ==========
set-i-atoms
11 PRO HA
set-j-atoms
14 GLY HN
R<average>= 4.685 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.205 E(NOE)= 2.101
========== spectrum 1 restraint 518 ==========
set-i-atoms
31 LEU HG
set-j-atoms
35 PHE HZ
R<average>= 3.778 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.298 E(NOE)= 4.451
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.629 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.329 E(NOE)= 5.413
NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 7 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 7 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.2 = $violations)
EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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>= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.825
========== spectrum 1 restraint 42 ==========
set-i-atoms
33 THR HA
set-j-atoms
33 THR HB
R<average>= 2.976 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.146 E(NOE)= 1.059
========== spectrum 1 restraint 64 ==========
set-i-atoms
30 ASN HN
set-j-atoms
30 ASN HB1
R<average>= 3.435 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.165 E(NOE)= 1.356
========== spectrum 1 restraint 69 ==========
set-i-atoms
4 ALA HA
set-j-atoms
5 GLU HN
R<average>= 2.721 NOE= 0.00 (- 0.00/+ 2.52) Delta= -0.201 E(NOE)= 2.027
========== spectrum 1 restraint 74 ==========
set-i-atoms
47 LEU HA
set-j-atoms
47 LEU HB1
R<average>= 2.951 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.151 E(NOE)= 1.143
========== spectrum 1 restraint 75 ==========
set-i-atoms
2 PRO HA
set-j-atoms
3 ASN HN
R<average>= 2.507 NOE= 0.00 (- 0.00/+ 2.40) Delta= -0.107 E(NOE)= 0.576
========== spectrum 1 restraint 93 ==========
set-i-atoms
17 ARG HB1
set-j-atoms
18 CYS HN
R<average>= 3.645 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.125 E(NOE)= 0.784
========== spectrum 1 restraint 109 ==========
set-i-atoms
19 LEU HB1
set-j-atoms
19 LEU HG
R<average>= 2.967 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.137 E(NOE)= 0.939
========== spectrum 1 restraint 144 ==========
set-i-atoms
21 CYS HB2
set-j-atoms
34 HIS HE1
R<average>= 4.007 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.277 E(NOE)= 3.847
========== spectrum 1 restraint 152 ==========
set-i-atoms
31 LEU HG
set-j-atoms
32 LYS HN
R<average>= 4.598 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.248 E(NOE)= 3.084
========== spectrum 1 restraint 185 ==========
set-i-atoms
18 CYS HB1
set-j-atoms
31 LEU HG
R<average>= 5.504 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.164 E(NOE)= 1.342
========== spectrum 1 restraint 208 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG1
R<average>= 3.795 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.125 E(NOE)= 0.779
========== spectrum 1 restraint 294 ==========
set-i-atoms
5 GLU HN
set-j-atoms
5 GLU HA
R<average>= 2.839 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.129 E(NOE)= 0.838
========== spectrum 1 restraint 304 ==========
set-i-atoms
3 ASN HN
set-j-atoms
3 ASN HB2
R<average>= 3.442 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.272 E(NOE)= 3.699
========== spectrum 1 restraint 318 ==========
set-i-atoms
26 ILE HN
set-j-atoms
26 ILE HB
R<average>= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.718
========== spectrum 1 restraint 386 ==========
set-i-atoms
24 TYR HN
set-j-atoms
24 TYR HB1
R<average>= 3.488 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.158 E(NOE)= 1.246
========== spectrum 1 restraint 393 ==========
set-i-atoms
11 PRO HA
set-j-atoms
14 GLY HN
R<average>= 4.685 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.205 E(NOE)= 2.101
========== spectrum 1 restraint 434 ==========
set-i-atoms
44 LEU HN
set-j-atoms
44 LEU HG
R<average>= 3.960 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.130 E(NOE)= 0.849
========== spectrum 1 restraint 497 ==========
set-i-atoms
35 PHE HE1
35 PHE HE2
set-j-atoms
40 HIS HE1
R<average>= 5.633 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.153 E(NOE)= 1.165
========== spectrum 1 restraint 508 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG2
R<average>= 3.840 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.170 E(NOE)= 1.442
========== spectrum 1 restraint 518 ==========
set-i-atoms
31 LEU HG
set-j-atoms
35 PHE HZ
R<average>= 3.778 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.298 E(NOE)= 4.451
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.629 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.329 E(NOE)= 5.413
========== spectrum 1 restraint 699 ==========
set-i-atoms
35 PHE HB1
35 PHE HB2
set-j-atoms
40 HIS HD2
R<average>= 3.723 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.103 E(NOE)= 0.531
========== spectrum 1 restraint 742 ==========
set-i-atoms
42 LYS HG1
42 LYS HG2
set-j-atoms
44 LEU HN
R<average>= 4.786 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.116 E(NOE)= 0.673
NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 24 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.1)= 24 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.1 = $violations)
EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real)
X-PLOR> evaluate ($rms_noe = $result)
EVALUATE: symbol $RMS_NOE set to 0.346918E-01 (real)
X-PLOR>
X-PLOR> print threshold=$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= 0.351
X-PLOR> evaluate ($rms_cdih=$result)
EVALUATE: symbol $RMS_CDIH set to 0.351163 (real)
X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 21 CB | 21 SG ) 1.737 1.808 -0.071 1.272 250.000
( 24 N | 24 CA ) 1.399 1.458 -0.059 0.883 250.000
( 40 CG | 40 CD2 ) 1.299 1.354 -0.055 0.761 250.000
( 40 C | 41 N ) 1.279 1.329 -0.050 0.630 250.000
( 53 N | 53 CA ) 1.405 1.458 -0.053 0.690 250.000
( 54 CA | 54 CB ) 1.585 1.530 0.055 0.767 250.000
( 66 C | 67 N ) 1.265 1.329 -0.064 1.012 250.000
( 68 ZN1 | 34 NE2 ) 1.920 2.000 -0.080 1.614 250.000
( 68 ZN1 | 40 NE2 ) 1.928 2.000 -0.072 1.290 250.000
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 9
RMS deviation= 0.020
X-PLOR> evaluate ($rms_bonds=$result)
EVALUATE: symbol $RMS_BONDS set to 0.203285E-01 (real)
X-PLOR> evaluate ($v_bonds = $violations)
EVALUATE: symbol $V_BONDS set to 9.00000 (real)
X-PLOR> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 4 C | 5 N | 5 HN ) 113.926 119.249 -5.322 0.431 50.000
( 21 CA | 21 CB | 21 HB2 ) 118.835 109.283 9.552 1.390 50.000
( 21 HB2 | 21 CB | 21 SG ) 100.218 107.919 -7.701 0.903 50.000
( 31 HG | 31 CG | 31 CD1 ) 102.115 108.128 -6.013 0.551 50.000
( 34 ND1 | 34 CE1 | 34 HE1 ) 133.056 125.838 7.218 0.793 50.000
( 34 HE1 | 34 CE1 | 34 NE2 ) 117.950 125.838 -7.888 0.948 50.000
( 35 CA | 35 CB | 35 HB1 ) 102.768 109.283 -6.516 0.647 50.000
( 40 HB2 | 40 CB | 40 CG ) 99.056 108.120 -9.064 1.251 50.000
( 40 CG | 40 CD2 | 40 HD2 ) 120.496 126.403 -5.908 0.532 50.000
( 40 HD2 | 40 CD2 | 40 NE2 ) 132.702 126.436 6.266 0.598 50.000
( 41 HG1 | 41 CG | 41 HG2 ) 102.524 109.407 -6.883 0.722 50.000
( 43 HH11| 43 NH1 | 43 HH12) 113.640 120.002 -6.362 0.616 50.000
( 44 CB | 44 CG | 44 HG ) 104.172 109.249 -5.076 0.392 50.000
( 47 CA | 47 CB | 47 HB1 ) 103.114 109.283 -6.170 0.580 50.000
( 53 N | 53 CA | 53 C ) 104.054 111.140 -7.086 3.824 250.000
( 54 N | 54 CA | 54 HA ) 102.203 108.051 -5.848 0.521 50.000
( 54 N | 54 CA | 54 CB ) 117.374 110.476 6.897 3.623 250.000
( 54 HA | 54 CA | 54 C ) 101.274 108.991 -7.717 0.907 50.000
( 54 CA | 54 CB | 54 CG ) 121.092 114.059 7.033 3.767 250.000
( 18 SG | 68 ZN1 | 40 NE2 ) 118.593 111.000 7.593 4.390 250.000
( 21 SG | 68 ZN1 | 40 NE2 ) 101.465 111.000 -9.535 6.924 250.000
( 34 NE2 | 68 ZN1 | 40 NE2 ) 101.725 111.800 -10.075 7.730 250.000
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 22
RMS deviation= 1.224
X-PLOR> evaluate ($rms_angles=$result)
EVALUATE: symbol $RMS_ANGLES set to 1.22372 (real)
X-PLOR> evaluate ($v_angles = $violations)
EVALUATE: symbol $V_ANGLES set to 22.0000 (real)
X-PLOR> print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 10 CA | 10 C | 11 N | 11 CA ) -174.189 180.000 -5.811 1.029 100.000 0
( 13 CA | 13 C | 14 N | 14 CA ) -173.548 179.990 -6.462 1.272 100.000 0
( 17 CA | 17 C | 18 N | 18 CA ) 173.254 180.000 6.746 1.386 100.000 0
( 32 CA | 32 C | 33 N | 33 CA ) 174.854 180.000 5.146 0.807 100.000 0
( 36 CA | 36 C | 37 N | 37 CA ) 170.688 180.000 9.312 2.641 100.000 0
( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.443 -0.024 10.419 9.921 300.000 0
( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.376 0.005 5.380 2.645 300.000 0
( 41 CA | 41 C | 42 N | 42 CA ) 171.358 180.000 8.642 2.275 100.000 0
( 44 CA | 44 C | 45 N | 45 CA ) 173.841 180.000 6.159 1.155 100.000 0
( 53 CA | 53 C | 54 N | 54 CA ) -172.378 180.000 -7.622 1.770 100.000 0
( 55 CA | 55 C | 56 N | 56 CA ) -173.880 180.000 -6.120 1.141 100.000 0
( 40 ND1 | 40 CE1 | 40 NE2 | 68 ZN1 ) -174.939 180.000 -5.061 2.341 300.000 0
( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 172.872 180.000 7.128 4.643 300.000 0
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 13
RMS deviation= 1.474
X-PLOR> evaluate ($rms_impropers=$result)
EVALUATE: symbol $RMS_IMPROPERS set to 1.47428 (real)
X-PLOR> evaluate ($v_impropers = $violations)
EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real)
X-PLOR>
X-PLOR> if ($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 4390
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 1042 atoms have been selected out of 4390
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 74055 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-1864.878 grad(E)=2.498 E(BOND)=43.350 E(ANGL)=156.886 |
| E(DIHE)=299.581 E(IMPR)=63.098 E(VDW )=-158.063 E(ELEC)=-2317.795 |
| E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=47.720 |
| 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 |
-------------------------------------------------------------------------------
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 4390
ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_12.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= 4390 current= 0
HEAP: maximum use= 2189818 current use= 822672
X-PLOR: total CPU time= 740.4300 s
X-PLOR: entry time at 23:05:24 23-Mar-05
X-PLOR: exit time at 23:17:45 23-Mar-05