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 23:05:13
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_10.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10.pd"
COOR>REMARK Structure ACCEPTED
COOR>REMARK E-overall: 9554.5
COOR>REMARK E-NOE_restraints: 13.982
COOR>REMARK E-CDIH_restraints: 0.748173
COOR>REMARK E-COUP_restraints: 0
COOR>REMARK E-SANI_restraints: 0
COOR>REMARK E-VEAN_restraints: 0
COOR>REMARK RMS-NOE_restraints: 1.877859E-02
COOR>REMARK RMS-CDIH_restraints: 0.51669
COOR>REMARK RMS-COUP_restraints: 0
COOR>REMARK RMS-SANI_restraints: 0
COOR>REMARK RMS-VEAN_restraints: 0
COOR>REMARK NOE Acceptance criterium: 0.5
COOR>REMARK NOE violations > 0.5: 0
COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 7
COOR>REMARK CDIH Acceptance criterium: 5
COOR>REMARK CDIH violations > 5: 0
COOR>REMARK COUP Acceptance criterium: 1
COOR>REMARK COUP violations > 1: 0
COOR>REMARK SANI Acceptance criterium: 0
COOR>REMARK SANI violations > 0: 0
COOR>REMARK VEAN Acceptance criterium: 5
COOR>REMARK VEAN violations > 5: 0
COOR>REMARK DATE:23-Mar-05 23:02:03 created by user:
COOR>ATOM 1 HA ASP 1 1.476 0.465 -2.016 1.00 0.00
COOR>ATOM 2 CB ASP 1 3.397 0.751 -1.093 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($dyncount))
X-PLOR>
X-PLOR>!--------------------------------------------------
X-PLOR>! read in the same box of water several times, and move it around
X-PLOR>! so as to cover all the space around the site of interest.
X-PLOR>! take into account box offset
X-PLOR>
X-PLOR>vector show max (x) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 42.465000
X-PLOR>evaluate ($xmax = $result)
X-PLOR>vector show min (x) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -0.070000
X-PLOR>evaluate ($xmin = $result)
X-PLOR>
X-PLOR>vector show max (y) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 6.630000
X-PLOR>evaluate ($ymax = $result)
X-PLOR>vector show min (y) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -30.000000
X-PLOR>evaluate ($ymin = $result)
X-PLOR>
X-PLOR>vector show max (z) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 2.474000
X-PLOR>evaluate ($zmax = $result)
X-PLOR>vector show min (z) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -29.379000
X-PLOR>evaluate ($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= 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)
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= 1120(MAXA= 36000) NBOND= 1109(MAXB= 36000)
NTHETA= 1935(MAXT= 36000) NGRP= 96(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= 1768(MAXA= 36000) NBOND= 1541(MAXB= 36000)
NTHETA= 2151(MAXT= 36000) NGRP= 312(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= 1135(MAXA= 36000) NBOND= 1119(MAXB= 36000)
NTHETA= 1940(MAXT= 36000) NGRP= 101(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= 1783(MAXA= 36000) NBOND= 1551(MAXB= 36000)
NTHETA= 2156(MAXT= 36000) NGRP= 317(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= 1135(MAXA= 36000) NBOND= 1119(MAXB= 36000)
NTHETA= 1940(MAXT= 36000) NGRP= 101(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= 1783(MAXA= 36000) NBOND= 1551(MAXB= 36000)
NTHETA= 2156(MAXT= 36000) NGRP= 317(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= 1345(MAXA= 36000) NBOND= 1259(MAXB= 36000)
NTHETA= 2010(MAXT= 36000) NGRP= 171(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= 1993(MAXA= 36000) NBOND= 1691(MAXB= 36000)
NTHETA= 2226(MAXT= 36000) NGRP= 387(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= 1456(MAXA= 36000) NBOND= 1333(MAXB= 36000)
NTHETA= 2047(MAXT= 36000) NGRP= 208(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= 2104(MAXA= 36000) NBOND= 1765(MAXB= 36000)
NTHETA= 2263(MAXT= 36000) NGRP= 424(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= 1456(MAXA= 36000) NBOND= 1333(MAXB= 36000)
NTHETA= 2047(MAXT= 36000) NGRP= 208(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= 2104(MAXA= 36000) NBOND= 1765(MAXB= 36000)
NTHETA= 2263(MAXT= 36000) NGRP= 424(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000)
NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000)
NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1648(MAXA= 36000) NBOND= 1461(MAXB= 36000)
NTHETA= 2111(MAXT= 36000) NGRP= 272(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= 2296(MAXA= 36000) NBOND= 1893(MAXB= 36000)
NTHETA= 2327(MAXT= 36000) NGRP= 488(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= 1648(MAXA= 36000) NBOND= 1461(MAXB= 36000)
NTHETA= 2111(MAXT= 36000) NGRP= 272(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= 2296(MAXA= 36000) NBOND= 1893(MAXB= 36000)
NTHETA= 2327(MAXT= 36000) NGRP= 488(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= 1648(MAXA= 36000) NBOND= 1461(MAXB= 36000)
NTHETA= 2111(MAXT= 36000) NGRP= 272(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= 2296(MAXA= 36000) NBOND= 1893(MAXB= 36000)
NTHETA= 2327(MAXT= 36000) NGRP= 488(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= 1648(MAXA= 36000) NBOND= 1461(MAXB= 36000)
NTHETA= 2111(MAXT= 36000) NGRP= 272(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= 2296(MAXA= 36000) NBOND= 1893(MAXB= 36000)
NTHETA= 2327(MAXT= 36000) NGRP= 488(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= 1672(MAXA= 36000) NBOND= 1477(MAXB= 36000)
NTHETA= 2119(MAXT= 36000) NGRP= 280(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= 2320(MAXA= 36000) NBOND= 1909(MAXB= 36000)
NTHETA= 2335(MAXT= 36000) NGRP= 496(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= 1873(MAXA= 36000) NBOND= 1611(MAXB= 36000)
NTHETA= 2186(MAXT= 36000) NGRP= 347(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= 2521(MAXA= 36000) NBOND= 2043(MAXB= 36000)
NTHETA= 2402(MAXT= 36000) NGRP= 563(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2683(MAXA= 36000) NBOND= 2151(MAXB= 36000)
NTHETA= 2456(MAXT= 36000) NGRP= 617(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= 2251(MAXA= 36000) NBOND= 1863(MAXB= 36000)
NTHETA= 2312(MAXT= 36000) NGRP= 473(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= 2899(MAXA= 36000) NBOND= 2295(MAXB= 36000)
NTHETA= 2528(MAXT= 36000) NGRP= 689(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= 2440(MAXA= 36000) NBOND= 1989(MAXB= 36000)
NTHETA= 2375(MAXT= 36000) NGRP= 536(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= 3088(MAXA= 36000) NBOND= 2421(MAXB= 36000)
NTHETA= 2591(MAXT= 36000) NGRP= 752(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= 2542(MAXA= 36000) NBOND= 2057(MAXB= 36000)
NTHETA= 2409(MAXT= 36000) NGRP= 570(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= 3190(MAXA= 36000) NBOND= 2489(MAXB= 36000)
NTHETA= 2625(MAXT= 36000) NGRP= 786(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= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000)
NTHETA= 2471(MAXT= 36000) NGRP= 632(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= 3376(MAXA= 36000) NBOND= 2613(MAXB= 36000)
NTHETA= 2687(MAXT= 36000) NGRP= 848(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2887(MAXA= 36000) NBOND= 2287(MAXB= 36000)
NTHETA= 2524(MAXT= 36000) NGRP= 685(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3535(MAXA= 36000) NBOND= 2719(MAXB= 36000)
NTHETA= 2740(MAXT= 36000) NGRP= 901(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2887(MAXA= 36000) NBOND= 2287(MAXB= 36000)
NTHETA= 2524(MAXT= 36000) NGRP= 685(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3535(MAXA= 36000) NBOND= 2719(MAXB= 36000)
NTHETA= 2740(MAXT= 36000) NGRP= 901(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2887(MAXA= 36000) NBOND= 2287(MAXB= 36000)
NTHETA= 2524(MAXT= 36000) NGRP= 685(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3535(MAXA= 36000) NBOND= 2719(MAXB= 36000)
NTHETA= 2740(MAXT= 36000) NGRP= 901(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2887(MAXA= 36000) NBOND= 2287(MAXB= 36000)
NTHETA= 2524(MAXT= 36000) NGRP= 685(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3535(MAXA= 36000) NBOND= 2719(MAXB= 36000)
NTHETA= 2740(MAXT= 36000) NGRP= 901(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2986(MAXA= 36000) NBOND= 2353(MAXB= 36000)
NTHETA= 2557(MAXT= 36000) NGRP= 718(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= 3634(MAXA= 36000) NBOND= 2785(MAXB= 36000)
NTHETA= 2773(MAXT= 36000) NGRP= 934(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= 3172(MAXA= 36000) NBOND= 2477(MAXB= 36000)
NTHETA= 2619(MAXT= 36000) NGRP= 780(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= 3820(MAXA= 36000) NBOND= 2909(MAXB= 36000)
NTHETA= 2835(MAXT= 36000) NGRP= 996(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= 3229(MAXA= 36000) NBOND= 2515(MAXB= 36000)
NTHETA= 2638(MAXT= 36000) NGRP= 799(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= 3877(MAXA= 36000) NBOND= 2947(MAXB= 36000)
NTHETA= 2854(MAXT= 36000) NGRP= 1015(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= 3427(MAXA= 36000) NBOND= 2647(MAXB= 36000)
NTHETA= 2704(MAXT= 36000) NGRP= 865(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 3637(MAXA= 36000) NBOND= 2787(MAXB= 36000)
NTHETA= 2774(MAXT= 36000) NGRP= 935(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= 4285(MAXA= 36000) NBOND= 3219(MAXB= 36000)
NTHETA= 2990(MAXT= 36000) NGRP= 1151(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= 3706(MAXA= 36000) NBOND= 2833(MAXB= 36000)
NTHETA= 2797(MAXT= 36000) NGRP= 958(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= 4354(MAXA= 36000) NBOND= 3265(MAXB= 36000)
NTHETA= 3013(MAXT= 36000) NGRP= 1174(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= 3877(MAXA= 36000) NBOND= 2947(MAXB= 36000)
NTHETA= 2854(MAXT= 36000) NGRP= 1015(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= 4525(MAXA= 36000) NBOND= 3379(MAXB= 36000)
NTHETA= 3070(MAXT= 36000) NGRP= 1231(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= 4051(MAXA= 36000) NBOND= 3063(MAXB= 36000)
NTHETA= 2912(MAXT= 36000) NGRP= 1073(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= 4699(MAXA= 36000) NBOND= 3495(MAXB= 36000)
NTHETA= 3128(MAXT= 36000) NGRP= 1289(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000)
NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000)
NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000)
NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000)
NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000)
NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000)
NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000)
NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000)
NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4120(MAXA= 36000) NBOND= 3109(MAXB= 36000)
NTHETA= 2935(MAXT= 36000) NGRP= 1096(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= 4768(MAXA= 36000) NBOND= 3541(MAXB= 36000)
NTHETA= 3151(MAXT= 36000) NGRP= 1312(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000)
NTHETA= 2940(MAXT= 36000) NGRP= 1101(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000)
NTHETA= 3156(MAXT= 36000) NGRP= 1317(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000)
NTHETA= 2940(MAXT= 36000) NGRP= 1101(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000)
NTHETA= 3156(MAXT= 36000) NGRP= 1317(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4138(MAXA= 36000) NBOND= 3121(MAXB= 36000)
NTHETA= 2941(MAXT= 36000) NGRP= 1102(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= 4786(MAXA= 36000) NBOND= 3553(MAXB= 36000)
NTHETA= 3157(MAXT= 36000) NGRP= 1318(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= 4138(MAXA= 36000) NBOND= 3121(MAXB= 36000)
NTHETA= 2941(MAXT= 36000) NGRP= 1102(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= 4786(MAXA= 36000) NBOND= 3553(MAXB= 36000)
NTHETA= 3157(MAXT= 36000) NGRP= 1318(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= 4138(MAXA= 36000) NBOND= 3121(MAXB= 36000)
NTHETA= 2941(MAXT= 36000) NGRP= 1102(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= 4786(MAXA= 36000) NBOND= 3553(MAXB= 36000)
NTHETA= 3157(MAXT= 36000) NGRP= 1318(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= 4138(MAXA= 36000) NBOND= 3121(MAXB= 36000)
NTHETA= 2941(MAXT= 36000) NGRP= 1102(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= 4786(MAXA= 36000) NBOND= 3553(MAXB= 36000)
NTHETA= 3157(MAXT= 36000) NGRP= 1318(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= 4138(MAXA= 36000) NBOND= 3121(MAXB= 36000)
NTHETA= 2941(MAXT= 36000) NGRP= 1102(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= 4786(MAXA= 36000) NBOND= 3553(MAXB= 36000)
NTHETA= 3157(MAXT= 36000) NGRP= 1318(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= 4138(MAXA= 36000) NBOND= 3121(MAXB= 36000)
NTHETA= 2941(MAXT= 36000) NGRP= 1102(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= 4138(MAXA= 36000) NBOND= 3121(MAXB= 36000)
NTHETA= 2941(MAXT= 36000) NGRP= 1102(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 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 0 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 0 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 0 atoms have been selected out of 4138
%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 4138
SELRPN: 0 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 0 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 0 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 0 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 2 atoms have been selected out of 4138
%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 4138
SELRPN: 2 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 1 atoms have been selected out of 4138
%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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 3 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
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 4138
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -74 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 134 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -32 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -30 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 22 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 23 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -128 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 23 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 156 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 24 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 24 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 145 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -122 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 26 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 159 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 28 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -38 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -33 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 37 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -36 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -46 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -35 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4138
force-constant= 1 -74 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4138
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 4138
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 $ACCEPT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant
X-PLOR> parameter
PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN
SELRPN: 3096 atoms have been selected out of 4138
SELRPN: 3096 atoms have been selected out of 4138
SELRPN: 3096 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> ! reduce improper and angle force constant for some atoms
X-PLOR> evaluate ($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 4138
SELRPN: 1042 atoms have been selected out of 4138
SELRPN: 1042 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
X-PLOR> minimize powell nstep=40 drop=100 end
POWELL: number of degrees of freedom= 9288
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 8911 exclusions, 2702 interactions(1-4) and 6209 GB exclusions
NBONDS: found 379614 intra-atom interactions
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-7716.599 grad(E)=18.444 E(BOND)=291.375 E(ANGL)=221.576 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1122.769 E(ELEC)=-9923.003 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-7804.090 grad(E)=17.310 E(BOND)=296.562 E(ANGL)=228.912 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1114.159 E(ELEC)=-10014.407 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0002 -----------------------
| Etotal =-7917.284 grad(E)=16.968 E(BOND)=375.876 E(ANGL)=337.953 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1089.412 E(ELEC)=-10291.208 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-8063.192 grad(E)=16.124 E(BOND)=489.483 E(ANGL)=268.395 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1067.892 E(ELEC)=-10459.645 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-8120.279 grad(E)=16.344 E(BOND)=682.652 E(ANGL)=229.235 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1046.026 E(ELEC)=-10648.874 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-8308.859 grad(E)=16.068 E(BOND)=715.838 E(ANGL)=230.890 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1046.959 E(ELEC)=-10873.230 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0013 -----------------------
| Etotal =-8438.150 grad(E)=17.234 E(BOND)=974.259 E(ANGL)=246.949 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1061.140 E(ELEC)=-11291.181 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0012 -----------------------
| Etotal =-8592.249 grad(E)=22.203 E(BOND)=1420.394 E(ANGL)=413.344 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1079.929 E(ELEC)=-12076.599 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= -0.0004 -----------------------
| Etotal =-8668.366 grad(E)=18.934 E(BOND)=1215.492 E(ANGL)=294.287 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1063.970 E(ELEC)=-11812.797 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =-8979.523 grad(E)=16.727 E(BOND)=988.613 E(ANGL)=235.321 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1071.413 E(ELEC)=-11845.553 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0003 -----------------------
| Etotal =-9083.150 grad(E)=17.259 E(BOND)=873.123 E(ANGL)=246.312 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1092.370 E(ELEC)=-11865.638 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0006 -----------------------
| Etotal =-9228.538 grad(E)=17.245 E(BOND)=639.796 E(ANGL)=323.105 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1116.068 E(ELEC)=-11878.190 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= -0.0001 -----------------------
| Etotal =-9242.254 grad(E)=16.361 E(BOND)=682.324 E(ANGL)=270.611 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1109.755 E(ELEC)=-11875.628 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0004 -----------------------
| Etotal =-9325.621 grad(E)=15.766 E(BOND)=494.259 E(ANGL)=257.248 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1129.585 E(ELEC)=-11777.396 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0001 -----------------------
| Etotal =-9326.538 grad(E)=15.824 E(BOND)=477.415 E(ANGL)=259.350 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1132.024 E(ELEC)=-11766.010 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0005 -----------------------
| Etotal =-9366.507 grad(E)=15.883 E(BOND)=432.626 E(ANGL)=239.785 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1125.465 E(ELEC)=-11735.066 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0002 -----------------------
| Etotal =-9370.368 grad(E)=16.212 E(BOND)=417.636 E(ANGL)=240.378 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1123.006 E(ELEC)=-11722.071 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0003 -----------------------
| Etotal =-9452.540 grad(E)=16.075 E(BOND)=439.016 E(ANGL)=238.867 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1108.729 E(ELEC)=-11809.836 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 379864 intra-atom interactions
--------------- cycle= 19 ------ stepsize= 0.0021 -----------------------
| Etotal =-9590.261 grad(E)=18.673 E(BOND)=781.259 E(ANGL)=353.531 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1071.381 E(ELEC)=-12367.116 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= -0.0007 -----------------------
| Etotal =-9642.175 grad(E)=16.732 E(BOND)=629.563 E(ANGL)=276.508 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1073.482 E(ELEC)=-12192.412 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0010 -----------------------
| Etotal =-9674.129 grad(E)=18.809 E(BOND)=974.427 E(ANGL)=336.660 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1084.509 E(ELEC)=-12640.409 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= -0.0005 -----------------------
| Etotal =-9759.691 grad(E)=16.413 E(BOND)=755.555 E(ANGL)=261.246 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1071.091 E(ELEC)=-12418.266 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0005 -----------------------
| Etotal =-9839.073 grad(E)=16.009 E(BOND)=721.488 E(ANGL)=231.295 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1081.368 E(ELEC)=-12443.907 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0000 -----------------------
| Etotal =-9839.246 grad(E)=15.971 E(BOND)=721.342 E(ANGL)=230.783 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1080.754 E(ELEC)=-12442.809 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0005 -----------------------
| Etotal =-9884.142 grad(E)=15.815 E(BOND)=681.904 E(ANGL)=237.052 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1083.721 E(ELEC)=-12457.503 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0001 -----------------------
| Etotal =-9885.883 grad(E)=15.925 E(BOND)=676.770 E(ANGL)=242.930 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1084.675 E(ELEC)=-12460.942 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0006 -----------------------
| Etotal =-9935.118 grad(E)=15.749 E(BOND)=557.001 E(ANGL)=252.546 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1075.072 E(ELEC)=-12390.420 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0000 -----------------------
| Etotal =-9935.341 grad(E)=15.783 E(BOND)=550.095 E(ANGL)=254.781 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1074.453 E(ELEC)=-12385.352 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0006 -----------------------
| Etotal =-9970.373 grad(E)=15.809 E(BOND)=485.271 E(ANGL)=240.283 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1068.551 E(ELEC)=-12335.161 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =-9970.476 grad(E)=15.845 E(BOND)=482.528 E(ANGL)=240.365 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1068.243 E(ELEC)=-12332.295 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0005 -----------------------
| Etotal =-10019.610 grad(E)=15.742 E(BOND)=482.064 E(ANGL)=263.518 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1065.611 E(ELEC)=-12401.487 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0003 -----------------------
| Etotal =-10028.829 grad(E)=16.021 E(BOND)=491.832 E(ANGL)=291.411 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1064.706 E(ELEC)=-12447.461 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0006 -----------------------
| Etotal =-10121.516 grad(E)=15.924 E(BOND)=461.552 E(ANGL)=289.196 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1083.085 E(ELEC)=-12526.033 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0007 -----------------------
| Etotal =-10153.533 grad(E)=16.700 E(BOND)=468.957 E(ANGL)=312.600 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1117.582 E(ELEC)=-12623.354 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0006 -----------------------
| Etotal =-10231.789 grad(E)=16.581 E(BOND)=508.923 E(ANGL)=240.379 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1165.004 E(ELEC)=-12716.778 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= -0.0002 -----------------------
| Etotal =-10242.510 grad(E)=16.064 E(BOND)=491.451 E(ANGL)=236.763 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1149.934 E(ELEC)=-12691.341 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0005 -----------------------
| Etotal =-10289.133 grad(E)=15.803 E(BOND)=613.948 E(ANGL)=255.228 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1176.298 E(ELEC)=-12905.289 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0000 -----------------------
| Etotal =-10289.532 grad(E)=15.756 E(BOND)=601.023 E(ANGL)=252.114 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1173.824 E(ELEC)=-12887.177 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0004 -----------------------
| Etotal =-10319.075 grad(E)=15.625 E(BOND)=614.724 E(ANGL)=239.966 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1174.072 E(ELEC)=-12918.519 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 380213 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0003 -----------------------
| Etotal =-10324.337 grad(E)=15.750 E(BOND)=631.832 E(ANGL)=236.823 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1174.527 E(ELEC)=-12938.202 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
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 4138
X-PLOR> vector do (refx=x) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> restraints harmonic
HARMonic> exponent = 2
HARMonic> end
X-PLOR> vector do (harmonic = 0) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (harmonic = 10) (not name h*)
SELRPN: 1564 atoms have been selected out of 4138
X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO)
SELRPN: 0 atoms have been selected out of 4138
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z )
SELRPN: 0 atoms have been selected out of 4138
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X )
SELRPN: 0 atoms have been selected out of 4138
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y )
SELRPN: 0 atoms have been selected out of 4138
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
CONS> interaction ( resname ANI) ( resname ANI)
SELRPN: 0 atoms have been selected out of 4138
SELRPN: 0 atoms have been selected out of 4138
CONS> end
X-PLOR>
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 12414
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 8911 exclusions, 2702 interactions(1-4) and 6209 GB exclusions
NBONDS: found 380213 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 =-10324.337 grad(E)=15.750 E(BOND)=631.832 E(ANGL)=236.823 |
| E(DIHE)=471.573 E(IMPR)=84.380 E(VDW )=1174.527 E(ELEC)=-12938.202 |
| E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=13.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-10339.910 grad(E)=15.397 E(BOND)=618.930 E(ANGL)=235.800 |
| E(DIHE)=471.543 E(IMPR)=84.127 E(VDW )=1173.458 E(ELEC)=-12938.453 |
| E(HARM)=0.001 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=13.946 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-10464.146 grad(E)=12.295 E(BOND)=517.438 E(ANGL)=227.558 |
| E(DIHE)=471.272 E(IMPR)=81.981 E(VDW )=1163.975 E(ELEC)=-12940.708 |
| E(HARM)=0.057 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=13.621 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-10674.734 grad(E)=6.477 E(BOND)=372.614 E(ANGL)=211.979 |
| E(DIHE)=470.184 E(IMPR)=75.950 E(VDW )=1129.823 E(ELEC)=-12949.287 |
| E(HARM)=1.134 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=12.417 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-10762.287 grad(E)=4.360 E(BOND)=327.131 E(ANGL)=204.485 |
| E(DIHE)=469.449 E(IMPR)=71.109 E(VDW )=1100.680 E(ELEC)=-12948.271 |
| E(HARM)=1.644 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=11.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0002 -----------------------
| Etotal =-10789.114 grad(E)=5.983 E(BOND)=329.389 E(ANGL)=203.077 |
| E(DIHE)=468.767 E(IMPR)=67.898 E(VDW )=1076.136 E(ELEC)=-12947.273 |
| E(HARM)=2.538 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=9.830 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0004 -----------------------
| Etotal =-10927.090 grad(E)=4.265 E(BOND)=282.157 E(ANGL)=180.584 |
| E(DIHE)=466.735 E(IMPR)=70.984 E(VDW )=1011.934 E(ELEC)=-12953.214 |
| E(HARM)=5.915 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=7.128 |
| 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= 8 ------ stepsize= 0.0003 -----------------------
| Etotal =-10954.869 grad(E)=6.258 E(BOND)=290.504 E(ANGL)=179.181 |
| E(DIHE)=465.328 E(IMPR)=74.690 E(VDW )=976.387 E(ELEC)=-12957.140 |
| E(HARM)=9.677 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=5.652 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0007 -----------------------
| Etotal =-11038.018 grad(E)=8.147 E(BOND)=333.908 E(ANGL)=208.519 |
| E(DIHE)=459.666 E(IMPR)=83.660 E(VDW )=885.101 E(ELEC)=-13039.956 |
| E(HARM)=26.739 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=3.390 |
| E(COUP)=0.000 E(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= -0.0002 -----------------------
| Etotal =-11065.921 grad(E)=5.247 E(BOND)=281.176 E(ANGL)=188.796 |
| E(DIHE)=461.521 E(IMPR)=79.986 E(VDW )=910.688 E(ELEC)=-13012.698 |
| E(HARM)=19.818 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=3.888 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0005 -----------------------
| Etotal =-11136.116 grad(E)=5.047 E(BOND)=294.675 E(ANGL)=186.550 |
| E(DIHE)=459.182 E(IMPR)=84.936 E(VDW )=875.896 E(ELEC)=-13071.374 |
| E(HARM)=29.831 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=3.502 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= -0.0001 -----------------------
| Etotal =-11137.600 grad(E)=4.348 E(BOND)=284.654 E(ANGL)=185.612 |
| E(DIHE)=459.475 E(IMPR)=84.186 E(VDW )=879.877 E(ELEC)=-13064.052 |
| E(HARM)=28.407 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=3.533 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0004 -----------------------
| Etotal =-11203.399 grad(E)=2.837 E(BOND)=291.994 E(ANGL)=186.368 |
| E(DIHE)=457.439 E(IMPR)=86.580 E(VDW )=857.189 E(ELEC)=-13125.653 |
| E(HARM)=38.581 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=3.574 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0002 -----------------------
| Etotal =-11211.115 grad(E)=3.698 E(BOND)=312.699 E(ANGL)=190.433 |
| E(DIHE)=456.491 E(IMPR)=88.039 E(VDW )=847.848 E(ELEC)=-13155.007 |
| E(HARM)=44.247 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=3.662 |
| 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 380355 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 15 ------ stepsize= 0.0006 -----------------------
| Etotal =-11247.017 grad(E)=4.827 E(BOND)=340.813 E(ANGL)=191.202 |
| E(DIHE)=453.919 E(IMPR)=94.101 E(VDW )=833.412 E(ELEC)=-13224.611 |
| E(HARM)=59.093 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=4.183 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= -0.0002 -----------------------
| Etotal =-11251.193 grad(E)=3.556 E(BOND)=324.013 E(ANGL)=189.207 |
| E(DIHE)=454.529 E(IMPR)=92.527 E(VDW )=836.476 E(ELEC)=-13207.775 |
| E(HARM)=55.192 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=4.033 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0005 -----------------------
| Etotal =-11301.227 grad(E)=2.590 E(BOND)=314.104 E(ANGL)=170.980 |
| E(DIHE)=453.625 E(IMPR)=91.290 E(VDW )=834.961 E(ELEC)=-13232.871 |
| E(HARM)=61.904 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=4.400 |
| 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= 18 ------ stepsize= 0.0003 -----------------------
| Etotal =-11308.219 grad(E)=3.515 E(BOND)=322.797 E(ANGL)=165.308 |
| E(DIHE)=453.153 E(IMPR)=91.004 E(VDW )=834.749 E(ELEC)=-13246.273 |
| E(HARM)=66.043 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=4.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0007 -----------------------
| Etotal =-11357.271 grad(E)=4.076 E(BOND)=323.840 E(ANGL)=159.274 |
| E(DIHE)=452.010 E(IMPR)=89.411 E(VDW )=829.618 E(ELEC)=-13294.951 |
| E(HARM)=77.424 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=5.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= -0.0001 -----------------------
| Etotal =-11357.955 grad(E)=3.627 E(BOND)=320.105 E(ANGL)=158.260 |
| E(DIHE)=452.125 E(IMPR)=89.471 E(VDW )=829.974 E(ELEC)=-13289.866 |
| E(HARM)=76.070 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=5.586 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0006 -----------------------
| Etotal =-11395.415 grad(E)=3.569 E(BOND)=312.037 E(ANGL)=163.721 |
| E(DIHE)=450.664 E(IMPR)=87.665 E(VDW )=821.914 E(ELEC)=-13329.362 |
| E(HARM)=90.093 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=7.475 |
| 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= 22 ------ stepsize= -0.0001 -----------------------
| Etotal =-11397.824 grad(E)=2.791 E(BOND)=306.483 E(ANGL)=160.830 |
| E(DIHE)=450.949 E(IMPR)=87.874 E(VDW )=823.234 E(ELEC)=-13321.623 |
| E(HARM)=87.052 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=7.020 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0005 -----------------------
| Etotal =-11427.258 grad(E)=2.443 E(BOND)=290.873 E(ANGL)=154.700 |
| E(DIHE)=450.348 E(IMPR)=86.533 E(VDW )=822.283 E(ELEC)=-13333.686 |
| E(HARM)=93.634 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=7.719 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0002 -----------------------
| Etotal =-11429.079 grad(E)=3.097 E(BOND)=291.789 E(ANGL)=153.942 |
| E(DIHE)=450.161 E(IMPR)=86.186 E(VDW )=822.130 E(ELEC)=-13337.499 |
| E(HARM)=95.905 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=7.966 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0005 -----------------------
| Etotal =-11465.329 grad(E)=2.917 E(BOND)=283.853 E(ANGL)=157.134 |
| E(DIHE)=448.772 E(IMPR)=86.310 E(VDW )=822.154 E(ELEC)=-13380.139 |
| E(HARM)=108.237 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=7.973 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0001 -----------------------
| Etotal =-11466.182 grad(E)=3.389 E(BOND)=286.274 E(ANGL)=159.081 |
| E(DIHE)=448.526 E(IMPR)=86.380 E(VDW )=822.292 E(ELEC)=-13387.776 |
| E(HARM)=110.632 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=7.994 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0005 -----------------------
| Etotal =-11510.015 grad(E)=2.733 E(BOND)=276.276 E(ANGL)=158.439 |
| E(DIHE)=446.752 E(IMPR)=85.524 E(VDW )=824.474 E(ELEC)=-13438.130 |
| E(HARM)=128.260 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=7.828 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0001 -----------------------
| Etotal =-11511.521 grad(E)=3.218 E(BOND)=279.367 E(ANGL)=160.395 |
| E(DIHE)=446.365 E(IMPR)=85.453 E(VDW )=825.222 E(ELEC)=-13449.392 |
| E(HARM)=132.567 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=7.834 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0006 -----------------------
| Etotal =-11548.343 grad(E)=3.485 E(BOND)=290.377 E(ANGL)=160.664 |
| E(DIHE)=445.213 E(IMPR)=85.082 E(VDW )=827.273 E(ELEC)=-13517.876 |
| E(HARM)=152.690 E(CDIH)=0.315 E(NCS )=0.000 E(NOE )=7.919 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= -0.0001 -----------------------
| Etotal =-11548.707 grad(E)=3.161 E(BOND)=286.693 E(ANGL)=159.928 |
| E(DIHE)=445.314 E(IMPR)=85.080 E(VDW )=827.004 E(ELEC)=-13511.684 |
| E(HARM)=150.745 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=7.895 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0006 -----------------------
| Etotal =-11585.398 grad(E)=3.212 E(BOND)=326.873 E(ANGL)=164.740 |
| E(DIHE)=443.981 E(IMPR)=84.938 E(VDW )=827.989 E(ELEC)=-13609.836 |
| E(HARM)=167.977 E(CDIH)=0.167 E(NCS )=0.000 E(NOE )=7.773 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0000 -----------------------
| Etotal =-11585.399 grad(E)=3.225 E(BOND)=327.151 E(ANGL)=164.781 |
| E(DIHE)=443.976 E(IMPR)=84.938 E(VDW )=827.996 E(ELEC)=-13610.233 |
| E(HARM)=168.052 E(CDIH)=0.167 E(NCS )=0.000 E(NOE )=7.773 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0006 -----------------------
| Etotal =-11628.379 grad(E)=2.889 E(BOND)=351.253 E(ANGL)=163.208 |
| E(DIHE)=442.272 E(IMPR)=83.974 E(VDW )=829.701 E(ELEC)=-13692.361 |
| E(HARM)=185.602 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=7.732 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0001 -----------------------
| Etotal =-11629.600 grad(E)=3.405 E(BOND)=361.506 E(ANGL)=164.258 |
| E(DIHE)=441.937 E(IMPR)=83.860 E(VDW )=830.241 E(ELEC)=-13708.879 |
| E(HARM)=189.442 E(CDIH)=0.272 E(NCS )=0.000 E(NOE )=7.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 380545 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 35 ------ stepsize= 0.0006 -----------------------
| Etotal =-11671.559 grad(E)=3.489 E(BOND)=354.449 E(ANGL)=166.506 |
| E(DIHE)=439.965 E(IMPR)=84.322 E(VDW )=836.249 E(ELEC)=-13776.978 |
| E(HARM)=215.928 E(CDIH)=0.122 E(NCS )=0.000 E(NOE )=7.877 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-11671.651 grad(E)=3.335 E(BOND)=353.308 E(ANGL)=166.050 |
| E(DIHE)=440.052 E(IMPR)=84.286 E(VDW )=835.926 E(ELEC)=-13773.901 |
| E(HARM)=214.646 E(CDIH)=0.124 E(NCS )=0.000 E(NOE )=7.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0006 -----------------------
| Etotal =-11708.204 grad(E)=3.278 E(BOND)=320.770 E(ANGL)=177.182 |
| E(DIHE)=437.928 E(IMPR)=83.421 E(VDW )=845.420 E(ELEC)=-13820.904 |
| E(HARM)=239.650 E(CDIH)=0.108 E(NCS )=0.000 E(NOE )=8.220 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= -0.0001 -----------------------
| Etotal =-11708.661 grad(E)=2.926 E(BOND)=320.952 E(ANGL)=175.316 |
| E(DIHE)=438.137 E(IMPR)=83.483 E(VDW )=844.366 E(ELEC)=-13816.161 |
| E(HARM)=236.975 E(CDIH)=0.105 E(NCS )=0.000 E(NOE )=8.166 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0005 -----------------------
| Etotal =-11739.879 grad(E)=2.570 E(BOND)=290.902 E(ANGL)=181.627 |
| E(DIHE)=436.400 E(IMPR)=82.498 E(VDW )=848.543 E(ELEC)=-13844.067 |
| E(HARM)=255.840 E(CDIH)=0.122 E(NCS )=0.000 E(NOE )=8.256 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-11740.162 grad(E)=2.826 E(BOND)=290.084 E(ANGL)=182.737 |
| E(DIHE)=436.219 E(IMPR)=82.418 E(VDW )=849.052 E(ELEC)=-13847.020 |
| E(HARM)=257.933 E(CDIH)=0.138 E(NCS )=0.000 E(NOE )=8.276 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 12414
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-11998.095 grad(E)=2.839 E(BOND)=290.084 E(ANGL)=182.737 |
| E(DIHE)=436.219 E(IMPR)=82.418 E(VDW )=849.052 E(ELEC)=-13847.020 |
| E(HARM)=0.000 E(CDIH)=0.138 E(NCS )=0.000 E(NOE )=8.276 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-12006.458 grad(E)=2.016 E(BOND)=287.316 E(ANGL)=179.625 |
| E(DIHE)=436.245 E(IMPR)=82.578 E(VDW )=848.382 E(ELEC)=-13848.986 |
| E(HARM)=0.007 E(CDIH)=0.131 E(NCS )=0.000 E(NOE )=8.242 |
| 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= 3 ------ stepsize= 0.0002 -----------------------
| Etotal =-12013.368 grad(E)=1.981 E(BOND)=290.842 E(ANGL)=174.166 |
| E(DIHE)=436.302 E(IMPR)=82.919 E(VDW )=847.032 E(ELEC)=-13853.020 |
| E(HARM)=0.066 E(CDIH)=0.143 E(NCS )=0.000 E(NOE )=8.182 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-12025.190 grad(E)=1.489 E(BOND)=298.038 E(ANGL)=168.950 |
| E(DIHE)=436.164 E(IMPR)=82.678 E(VDW )=845.359 E(ELEC)=-13864.832 |
| E(HARM)=0.146 E(CDIH)=0.163 E(NCS )=0.000 E(NOE )=8.143 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-12031.459 grad(E)=2.253 E(BOND)=316.480 E(ANGL)=163.620 |
| E(DIHE)=435.977 E(IMPR)=82.380 E(VDW )=843.073 E(ELEC)=-13881.749 |
| E(HARM)=0.389 E(CDIH)=0.224 E(NCS )=0.000 E(NOE )=8.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0006 -----------------------
| Etotal =-12052.137 grad(E)=2.135 E(BOND)=329.316 E(ANGL)=158.018 |
| E(DIHE)=435.606 E(IMPR)=81.823 E(VDW )=843.454 E(ELEC)=-13910.234 |
| E(HARM)=1.152 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=8.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0001 -----------------------
| Etotal =-12052.565 grad(E)=2.459 E(BOND)=333.493 E(ANGL)=157.847 |
| E(DIHE)=435.547 E(IMPR)=81.758 E(VDW )=843.565 E(ELEC)=-13914.964 |
| E(HARM)=1.334 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=8.365 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0006 -----------------------
| Etotal =-12075.740 grad(E)=2.168 E(BOND)=324.720 E(ANGL)=157.186 |
| E(DIHE)=435.360 E(IMPR)=80.696 E(VDW )=848.479 E(ELEC)=-13934.522 |
| E(HARM)=3.062 E(CDIH)=0.362 E(NCS )=0.000 E(NOE )=8.917 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0001 -----------------------
| Etotal =-12075.959 grad(E)=2.386 E(BOND)=325.271 E(ANGL)=157.695 |
| E(DIHE)=435.341 E(IMPR)=80.617 E(VDW )=849.056 E(ELEC)=-13936.619 |
| E(HARM)=3.305 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=8.999 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0006 -----------------------
| Etotal =-12096.151 grad(E)=2.603 E(BOND)=310.470 E(ANGL)=161.644 |
| E(DIHE)=434.402 E(IMPR)=80.976 E(VDW )=854.966 E(ELEC)=-13954.726 |
| E(HARM)=6.170 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=9.485 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-12096.284 grad(E)=2.403 E(BOND)=310.323 E(ANGL)=161.070 |
| E(DIHE)=434.472 E(IMPR)=80.929 E(VDW )=854.487 E(ELEC)=-13953.366 |
| E(HARM)=5.913 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=9.442 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0006 -----------------------
| Etotal =-12117.491 grad(E)=2.369 E(BOND)=302.453 E(ANGL)=165.477 |
| E(DIHE)=433.421 E(IMPR)=81.207 E(VDW )=857.768 E(ELEC)=-13977.196 |
| E(HARM)=9.480 E(CDIH)=0.274 E(NCS )=0.000 E(NOE )=9.625 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0000 -----------------------
| Etotal =-12117.525 grad(E)=2.463 E(BOND)=302.757 E(ANGL)=165.802 |
| E(DIHE)=433.378 E(IMPR)=81.227 E(VDW )=857.920 E(ELEC)=-13978.186 |
| E(HARM)=9.654 E(CDIH)=0.288 E(NCS )=0.000 E(NOE )=9.635 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0006 -----------------------
| Etotal =-12143.069 grad(E)=2.089 E(BOND)=300.084 E(ANGL)=167.761 |
| E(DIHE)=432.591 E(IMPR)=81.547 E(VDW )=860.159 E(ELEC)=-14009.666 |
| E(HARM)=14.546 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=9.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0001 -----------------------
| Etotal =-12144.208 grad(E)=2.553 E(BOND)=303.340 E(ANGL)=169.443 |
| E(DIHE)=432.389 E(IMPR)=81.673 E(VDW )=860.852 E(ELEC)=-14017.915 |
| E(HARM)=16.048 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=9.543 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0007 -----------------------
| Etotal =-12169.848 grad(E)=2.798 E(BOND)=309.244 E(ANGL)=173.637 |
| E(DIHE)=431.291 E(IMPR)=81.715 E(VDW )=867.484 E(ELEC)=-14066.920 |
| E(HARM)=24.155 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=9.153 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0000 -----------------------
| Etotal =-12169.886 grad(E)=2.692 E(BOND)=308.327 E(ANGL)=173.254 |
| E(DIHE)=431.331 E(IMPR)=81.708 E(VDW )=867.221 E(ELEC)=-14065.094 |
| E(HARM)=23.814 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=9.164 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0006 -----------------------
| Etotal =-12197.303 grad(E)=2.568 E(BOND)=312.555 E(ANGL)=175.068 |
| E(DIHE)=430.154 E(IMPR)=81.309 E(VDW )=877.514 E(ELEC)=-14116.168 |
| E(HARM)=33.214 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=8.711 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0000 -----------------------
| Etotal =-12197.415 grad(E)=2.736 E(BOND)=314.165 E(ANGL)=175.515 |
| E(DIHE)=430.075 E(IMPR)=81.298 E(VDW )=878.251 E(ELEC)=-14119.686 |
| E(HARM)=33.936 E(CDIH)=0.343 E(NCS )=0.000 E(NOE )=8.688 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0006 -----------------------
| Etotal =-12226.829 grad(E)=2.795 E(BOND)=321.947 E(ANGL)=173.390 |
| E(DIHE)=428.871 E(IMPR)=80.852 E(VDW )=890.993 E(ELEC)=-14177.457 |
| E(HARM)=45.789 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=8.096 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-12226.969 grad(E)=2.990 E(BOND)=324.060 E(ANGL)=173.567 |
| E(DIHE)=428.783 E(IMPR)=80.838 E(VDW )=891.973 E(ELEC)=-14181.769 |
| E(HARM)=46.764 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=8.067 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-12262.209 grad(E)=2.595 E(BOND)=334.192 E(ANGL)=169.641 |
| E(DIHE)=427.247 E(IMPR)=79.720 E(VDW )=902.214 E(ELEC)=-14244.981 |
| E(HARM)=61.371 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=7.775 |
| 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= 23 ------ stepsize= 0.0001 -----------------------
| Etotal =-12263.564 grad(E)=3.118 E(BOND)=341.606 E(ANGL)=170.112 |
| E(DIHE)=426.896 E(IMPR)=79.535 E(VDW )=904.805 E(ELEC)=-14260.211 |
| E(HARM)=65.264 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=7.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0006 -----------------------
| Etotal =-12296.617 grad(E)=3.127 E(BOND)=354.280 E(ANGL)=169.065 |
| E(DIHE)=425.417 E(IMPR)=78.785 E(VDW )=912.957 E(ELEC)=-14332.584 |
| E(HARM)=86.709 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=7.660 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= -0.0001 -----------------------
| Etotal =-12296.936 grad(E)=2.843 E(BOND)=350.737 E(ANGL)=168.575 |
| E(DIHE)=425.542 E(IMPR)=78.816 E(VDW )=912.165 E(ELEC)=-14326.086 |
| E(HARM)=84.625 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=7.652 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-12323.531 grad(E)=2.773 E(BOND)=341.654 E(ANGL)=168.958 |
| E(DIHE)=424.806 E(IMPR)=77.689 E(VDW )=918.288 E(ELEC)=-14364.348 |
| E(HARM)=101.572 E(CDIH)=0.333 E(NCS )=0.000 E(NOE )=7.518 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0000 -----------------------
| Etotal =-12323.540 grad(E)=2.726 E(BOND)=341.464 E(ANGL)=168.861 |
| E(DIHE)=424.818 E(IMPR)=77.705 E(VDW )=918.169 E(ELEC)=-14363.655 |
| E(HARM)=101.246 E(CDIH)=0.333 E(NCS )=0.000 E(NOE )=7.518 |
| 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 381226 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 28 ------ stepsize= 0.0006 -----------------------
| Etotal =-12349.274 grad(E)=2.491 E(BOND)=315.920 E(ANGL)=166.728 |
| E(DIHE)=423.950 E(IMPR)=76.926 E(VDW )=926.808 E(ELEC)=-14384.056 |
| E(HARM)=116.562 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=7.542 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0000 -----------------------
| Etotal =-12349.353 grad(E)=2.625 E(BOND)=315.516 E(ANGL)=166.843 |
| E(DIHE)=423.900 E(IMPR)=76.892 E(VDW )=927.339 E(ELEC)=-14385.257 |
| E(HARM)=117.511 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=7.549 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0006 -----------------------
| Etotal =-12372.297 grad(E)=2.587 E(BOND)=296.650 E(ANGL)=165.072 |
| E(DIHE)=423.196 E(IMPR)=75.510 E(VDW )=936.805 E(ELEC)=-14409.992 |
| E(HARM)=132.551 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=7.476 |
| 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= 31 ------ stepsize= 0.0000 -----------------------
| Etotal =-12372.327 grad(E)=2.500 E(BOND)=296.673 E(ANGL)=164.992 |
| E(DIHE)=423.220 E(IMPR)=75.550 E(VDW )=936.458 E(ELEC)=-14409.122 |
| E(HARM)=131.997 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=7.475 |
| 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= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-12395.416 grad(E)=2.350 E(BOND)=298.338 E(ANGL)=162.434 |
| E(DIHE)=422.687 E(IMPR)=74.045 E(VDW )=942.023 E(ELEC)=-14447.547 |
| E(HARM)=144.566 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=7.537 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0001 -----------------------
| Etotal =-12395.715 grad(E)=2.614 E(BOND)=300.500 E(ANGL)=162.610 |
| E(DIHE)=422.621 E(IMPR)=73.886 E(VDW )=942.793 E(ELEC)=-14452.465 |
| E(HARM)=146.259 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=7.563 |
| 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= 34 ------ stepsize= 0.0006 -----------------------
| Etotal =-12419.384 grad(E)=2.390 E(BOND)=320.624 E(ANGL)=158.587 |
| E(DIHE)=421.678 E(IMPR)=73.126 E(VDW )=946.842 E(ELEC)=-14509.682 |
| E(HARM)=160.478 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=8.147 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0000 -----------------------
| Etotal =-12419.385 grad(E)=2.405 E(BOND)=320.875 E(ANGL)=158.594 |
| E(DIHE)=421.671 E(IMPR)=73.123 E(VDW )=946.875 E(ELEC)=-14510.080 |
| E(HARM)=160.583 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=8.153 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0006 -----------------------
| Etotal =-12435.122 grad(E)=2.580 E(BOND)=341.165 E(ANGL)=155.481 |
| E(DIHE)=420.818 E(IMPR)=73.178 E(VDW )=949.001 E(ELEC)=-14556.199 |
| E(HARM)=172.104 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=8.582 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= -0.0001 -----------------------
| Etotal =-12435.782 grad(E)=2.144 E(BOND)=335.255 E(ANGL)=155.445 |
| E(DIHE)=420.958 E(IMPR)=73.142 E(VDW )=948.575 E(ELEC)=-14548.477 |
| E(HARM)=170.094 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=8.491 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0005 -----------------------
| Etotal =-12451.852 grad(E)=1.888 E(BOND)=337.445 E(ANGL)=156.490 |
| E(DIHE)=420.357 E(IMPR)=73.267 E(VDW )=949.863 E(ELEC)=-14574.651 |
| E(HARM)=176.359 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=8.363 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0002 -----------------------
| Etotal =-12453.130 grad(E)=2.386 E(BOND)=341.769 E(ANGL)=157.674 |
| E(DIHE)=420.140 E(IMPR)=73.346 E(VDW )=950.446 E(ELEC)=-14584.412 |
| E(HARM)=178.817 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=8.339 |
| 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= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =-12471.053 grad(E)=2.113 E(BOND)=335.934 E(ANGL)=161.588 |
| E(DIHE)=419.099 E(IMPR)=74.044 E(VDW )=951.647 E(ELEC)=-14608.675 |
| E(HARM)=186.909 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=7.942 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR>
X-PLOR> vector do (mass =50) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (mass=1000) (resname ani)
SELRPN: 0 atoms have been selected out of 4138
X-PLOR> vector do (fbeta = 0) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani)
SELRPN: 4138 atoms have been selected out of 4138
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1564 atoms have been selected out of 4138
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18896 -10.23083 -11.98358
velocity [A/ps] : -0.01308 0.00187 -0.01042
ang. mom. [amu A/ps] : 40429.00573-106468.00945 32454.23193
kin. ener. [Kcal/mol] : 0.07002
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18896 -10.23083 -11.98358
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)=-11462.096 E(kin)=1195.867 temperature=96.953 |
| Etotal =-12657.962 grad(E)=2.230 E(BOND)=335.934 E(ANGL)=161.588 |
| E(DIHE)=419.099 E(IMPR)=74.044 E(VDW )=951.647 E(ELEC)=-14608.675 |
| E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=7.942 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 381793 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382039 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-10317.636 E(kin)=1088.355 temperature=88.237 |
| Etotal =-11405.991 grad(E)=16.324 E(BOND)=736.980 E(ANGL)=408.323 |
| E(DIHE)=419.263 E(IMPR)=89.623 E(VDW )=938.712 E(ELEC)=-14427.857 |
| E(HARM)=413.986 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=12.546 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10743.882 E(kin)=1049.969 temperature=85.125 |
| Etotal =-11793.851 grad(E)=13.179 E(BOND)=555.974 E(ANGL)=332.651 |
| E(DIHE)=417.451 E(IMPR)=81.972 E(VDW )=976.786 E(ELEC)=-14488.817 |
| E(HARM)=316.867 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=12.109 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=364.472 E(kin)=130.798 temperature=10.604 |
| Etotal =297.968 grad(E)=2.444 E(BOND)=71.467 E(ANGL)=62.168 |
| E(DIHE)=1.679 E(IMPR)=3.778 E(VDW )=26.071 E(ELEC)=85.337 |
| E(HARM)=145.667 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=2.544 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382348 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382163 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-10505.651 E(kin)=1242.861 temperature=100.763 |
| Etotal =-11748.512 grad(E)=15.218 E(BOND)=528.026 E(ANGL)=400.731 |
| E(DIHE)=419.373 E(IMPR)=90.265 E(VDW )=994.151 E(ELEC)=-14572.451 |
| E(HARM)=378.541 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=11.561 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10400.898 E(kin)=1270.401 temperature=102.996 |
| Etotal =-11671.299 grad(E)=14.283 E(BOND)=582.518 E(ANGL)=366.515 |
| E(DIHE)=419.105 E(IMPR)=88.540 E(VDW )=974.983 E(ELEC)=-14539.768 |
| E(HARM)=421.908 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=13.446 |
| 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)=61.817 E(kin)=95.495 temperature=7.742 |
| Etotal =110.259 grad(E)=1.783 E(BOND)=65.883 E(ANGL)=50.262 |
| E(DIHE)=0.828 E(IMPR)=0.927 E(VDW )=16.179 E(ELEC)=61.363 |
| E(HARM)=28.252 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.705 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10572.390 E(kin)=1160.185 temperature=94.060 |
| Etotal =-11732.575 grad(E)=13.731 E(BOND)=569.246 E(ANGL)=349.583 |
| E(DIHE)=418.278 E(IMPR)=85.256 E(VDW )=975.884 E(ELEC)=-14514.292 |
| E(HARM)=369.387 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=12.778 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=312.634 E(kin)=158.938 temperature=12.886 |
| Etotal =232.864 grad(E)=2.209 E(BOND)=70.001 E(ANGL)=59.011 |
| E(DIHE)=1.561 E(IMPR)=4.283 E(VDW )=21.715 E(ELEC)=78.568 |
| E(HARM)=117.333 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=2.266 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382065 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 381934 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-10530.945 E(kin)=1312.131 temperature=106.379 |
| Etotal =-11843.076 grad(E)=12.695 E(BOND)=535.588 E(ANGL)=318.110 |
| E(DIHE)=421.532 E(IMPR)=86.442 E(VDW )=954.776 E(ELEC)=-14535.696 |
| E(HARM)=362.976 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=12.561 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10517.675 E(kin)=1239.595 temperature=100.498 |
| Etotal =-11757.269 grad(E)=13.884 E(BOND)=567.907 E(ANGL)=351.074 |
| E(DIHE)=421.536 E(IMPR)=87.212 E(VDW )=980.161 E(ELEC)=-14541.797 |
| E(HARM)=363.803 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=11.538 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.746 E(kin)=76.844 temperature=6.230 |
| Etotal =74.180 grad(E)=1.401 E(BOND)=54.657 E(ANGL)=34.951 |
| E(DIHE)=2.051 E(IMPR)=2.363 E(VDW )=10.304 E(ELEC)=18.508 |
| E(HARM)=5.811 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=1.640 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-10554.152 E(kin)=1186.655 temperature=96.206 |
| Etotal =-11740.807 grad(E)=13.782 E(BOND)=568.800 E(ANGL)=350.080 |
| E(DIHE)=419.364 E(IMPR)=85.908 E(VDW )=977.310 E(ELEC)=-14523.460 |
| E(HARM)=367.526 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=12.364 |
| 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 150 steps -----------------------
| E(kin)+E(total)=256.670 E(kin)=142.164 temperature=11.526 |
| Etotal =195.244 grad(E)=1.978 E(BOND)=65.291 E(ANGL)=52.242 |
| E(DIHE)=2.320 E(IMPR)=3.866 E(VDW )=18.810 E(ELEC)=66.314 |
| E(HARM)=95.897 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=2.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 381971 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 381950 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10561.400 E(kin)=1201.420 temperature=97.403 |
| Etotal =-11762.820 grad(E)=14.261 E(BOND)=600.378 E(ANGL)=353.846 |
| E(DIHE)=419.559 E(IMPR)=83.412 E(VDW )=980.186 E(ELEC)=-14585.342 |
| E(HARM)=371.041 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=13.395 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10550.743 E(kin)=1237.660 temperature=100.341 |
| Etotal =-11788.404 grad(E)=13.832 E(BOND)=555.068 E(ANGL)=342.304 |
| E(DIHE)=421.608 E(IMPR)=86.439 E(VDW )=940.505 E(ELEC)=-14526.469 |
| E(HARM)=379.769 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=11.236 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.761 E(kin)=57.795 temperature=4.686 |
| Etotal =54.791 grad(E)=0.881 E(BOND)=45.451 E(ANGL)=23.326 |
| E(DIHE)=1.144 E(IMPR)=1.085 E(VDW )=17.431 E(ELEC)=24.342 |
| E(HARM)=8.867 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=1.838 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10553.300 E(kin)=1199.406 temperature=97.240 |
| Etotal =-11752.706 grad(E)=13.795 E(BOND)=565.367 E(ANGL)=348.136 |
| E(DIHE)=419.925 E(IMPR)=86.041 E(VDW )=968.109 E(ELEC)=-14524.213 |
| E(HARM)=370.587 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=12.082 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=222.365 E(kin)=128.377 temperature=10.408 |
| Etotal =172.527 grad(E)=1.769 E(BOND)=61.229 E(ANGL)=46.843 |
| E(DIHE)=2.304 E(IMPR)=3.399 E(VDW )=24.399 E(ELEC)=58.720 |
| E(HARM)=83.336 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=2.140 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18912 -10.22759 -11.98184
velocity [A/ps] : -0.00426 -0.00630 0.01102
ang. mom. [amu A/ps] : 45938.55736 -14994.28960 -4842.42680
kin. ener. [Kcal/mol] : 0.04430
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: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1564 atoms have been selected out of 4138
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18912 -10.22759 -11.98184
velocity [A/ps] : -0.02343 0.04390 0.01196
ang. mom. [amu A/ps] : -59012.78915 19201.35756-103064.68770
kin. ener. [Kcal/mol] : 0.64772
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18912 -10.22759 -11.98184
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)=-9656.308 E(kin)=2477.553 temperature=200.864 |
| Etotal =-12133.861 grad(E)=14.026 E(BOND)=600.378 E(ANGL)=353.846 |
| E(DIHE)=419.559 E(IMPR)=83.412 E(VDW )=980.186 E(ELEC)=-14585.342 |
| E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=13.395 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 382265 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382593 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382731 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-8032.153 E(kin)=2330.209 temperature=188.918 |
| Etotal =-10362.362 grad(E)=23.191 E(BOND)=1095.389 E(ANGL)=653.794 |
| E(DIHE)=417.310 E(IMPR)=88.109 E(VDW )=936.562 E(ELEC)=-14310.188 |
| E(HARM)=736.249 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=18.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8660.199 E(kin)=2202.120 temperature=178.533 |
| Etotal =-10862.319 grad(E)=20.925 E(BOND)=910.956 E(ANGL)=569.495 |
| E(DIHE)=416.404 E(IMPR)=86.737 E(VDW )=1010.238 E(ELEC)=-14465.511 |
| E(HARM)=591.861 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=15.583 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=535.973 E(kin)=166.109 temperature=13.467 |
| Etotal =448.158 grad(E)=1.916 E(BOND)=92.481 E(ANGL)=73.719 |
| E(DIHE)=1.296 E(IMPR)=2.476 E(VDW )=45.358 E(ELEC)=102.958 |
| E(HARM)=259.794 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=2.036 |
| 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 382675 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382583 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-8077.226 E(kin)=2453.963 temperature=198.951 |
| Etotal =-10531.189 grad(E)=23.406 E(BOND)=976.876 E(ANGL)=697.105 |
| E(DIHE)=415.007 E(IMPR)=91.530 E(VDW )=1061.203 E(ELEC)=-14468.989 |
| E(HARM)=673.212 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=20.744 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8027.111 E(kin)=2478.789 temperature=200.964 |
| Etotal =-10505.901 grad(E)=22.406 E(BOND)=988.378 E(ANGL)=643.235 |
| E(DIHE)=418.625 E(IMPR)=89.881 E(VDW )=995.358 E(ELEC)=-14362.453 |
| E(HARM)=700.367 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=18.299 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.065 E(kin)=95.428 temperature=7.737 |
| Etotal =96.604 grad(E)=1.146 E(BOND)=69.019 E(ANGL)=53.999 |
| E(DIHE)=1.922 E(IMPR)=1.384 E(VDW )=40.851 E(ELEC)=65.960 |
| E(HARM)=16.041 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=1.462 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8343.655 E(kin)=2340.455 temperature=189.749 |
| Etotal =-10684.110 grad(E)=21.665 E(BOND)=949.667 E(ANGL)=606.365 |
| E(DIHE)=417.515 E(IMPR)=88.309 E(VDW )=1002.798 E(ELEC)=-14413.982 |
| E(HARM)=646.114 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=16.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=494.113 E(kin)=193.613 temperature=15.697 |
| Etotal =369.929 grad(E)=1.744 E(BOND)=90.315 E(ANGL)=74.395 |
| E(DIHE)=1.980 E(IMPR)=2.548 E(VDW )=43.800 E(ELEC)=100.652 |
| E(HARM)=191.882 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.233 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 382452 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382200 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-8055.887 E(kin)=2466.018 temperature=199.929 |
| Etotal =-10521.905 grad(E)=22.009 E(BOND)=997.610 E(ANGL)=615.858 |
| E(DIHE)=420.187 E(IMPR)=92.217 E(VDW )=984.437 E(ELEC)=-14353.594 |
| E(HARM)=702.066 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=17.737 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8080.740 E(kin)=2462.866 temperature=199.673 |
| Etotal =-10543.606 grad(E)=22.222 E(BOND)=977.999 E(ANGL)=620.423 |
| E(DIHE)=418.006 E(IMPR)=91.100 E(VDW )=1005.428 E(ELEC)=-14346.867 |
| E(HARM)=671.583 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=16.674 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.993 E(kin)=72.745 temperature=5.898 |
| Etotal =72.480 grad(E)=0.990 E(BOND)=44.877 E(ANGL)=40.072 |
| E(DIHE)=2.500 E(IMPR)=1.210 E(VDW )=34.819 E(ELEC)=44.451 |
| E(HARM)=12.536 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.348 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8256.017 E(kin)=2381.259 temperature=193.057 |
| Etotal =-10637.275 grad(E)=21.851 E(BOND)=959.111 E(ANGL)=611.051 |
| E(DIHE)=417.678 E(IMPR)=89.239 E(VDW )=1003.675 E(ELEC)=-14391.610 |
| E(HARM)=654.604 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=16.852 |
| 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 150 steps -----------------------
| E(kin)+E(total)=422.116 E(kin)=173.449 temperature=14.062 |
| Etotal =312.041 grad(E)=1.556 E(BOND)=79.294 E(ANGL)=65.337 |
| E(DIHE)=2.180 E(IMPR)=2.559 E(VDW )=41.044 E(ELEC)=91.725 |
| E(HARM)=157.297 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=2.275 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 382178 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382234 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8110.536 E(kin)=2488.213 temperature=201.728 |
| Etotal =-10598.749 grad(E)=21.542 E(BOND)=979.649 E(ANGL)=585.375 |
| E(DIHE)=423.902 E(IMPR)=87.448 E(VDW )=1024.058 E(ELEC)=-14355.202 |
| E(HARM)=643.691 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=10.836 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8087.096 E(kin)=2477.092 temperature=200.826 |
| Etotal =-10564.189 grad(E)=22.194 E(BOND)=976.243 E(ANGL)=614.747 |
| E(DIHE)=423.949 E(IMPR)=91.557 E(VDW )=1011.187 E(ELEC)=-14375.196 |
| E(HARM)=674.860 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=16.188 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.683 E(kin)=47.594 temperature=3.859 |
| Etotal =47.928 grad(E)=0.594 E(BOND)=37.744 E(ANGL)=26.531 |
| E(DIHE)=1.626 E(IMPR)=1.364 E(VDW )=11.670 E(ELEC)=20.250 |
| E(HARM)=25.032 E(CDIH)=1.550 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 200 steps -----------------------------
| E(kin)+E(total)=-8213.786 E(kin)=2405.217 temperature=194.999 |
| Etotal =-10619.004 grad(E)=21.937 E(BOND)=963.394 E(ANGL)=611.975 |
| E(DIHE)=419.246 E(IMPR)=89.819 E(VDW )=1005.553 E(ELEC)=-14387.507 |
| E(HARM)=659.668 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=16.686 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=372.939 E(kin)=157.644 temperature=12.781 |
| Etotal =273.136 grad(E)=1.388 E(BOND)=71.602 E(ANGL)=58.139 |
| E(DIHE)=3.405 E(IMPR)=2.527 E(VDW )=36.168 E(ELEC)=80.393 |
| E(HARM)=137.078 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=2.379 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18337 -10.23007 -11.98140
velocity [A/ps] : 0.00070 0.05063 0.03173
ang. mom. [amu A/ps] : -99878.47315 -58577.57679 -46304.46535
kin. ener. [Kcal/mol] : 0.88298
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: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1564 atoms have been selected out of 4138
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18337 -10.23007 -11.98140
velocity [A/ps] : 0.02758 0.00340 -0.02983
ang. mom. [amu A/ps] : -92816.40741-133766.77952 -67789.27735
kin. ener. [Kcal/mol] : 0.41100
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18337 -10.23007 -11.98140
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)=-7522.455 E(kin)=3719.985 temperature=301.592 |
| Etotal =-11242.440 grad(E)=21.163 E(BOND)=979.649 E(ANGL)=585.375 |
| E(DIHE)=423.902 E(IMPR)=87.448 E(VDW )=1024.058 E(ELEC)=-14355.202 |
| E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=10.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382510 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382705 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-5467.597 E(kin)=3526.793 temperature=285.929 |
| Etotal =-8994.390 grad(E)=29.366 E(BOND)=1529.673 E(ANGL)=937.088 |
| E(DIHE)=427.203 E(IMPR)=101.193 E(VDW )=902.723 E(ELEC)=-13938.685 |
| E(HARM)=1021.433 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=22.708 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6321.563 E(kin)=3363.029 temperature=272.652 |
| Etotal =-9684.591 grad(E)=26.835 E(BOND)=1305.480 E(ANGL)=823.619 |
| E(DIHE)=428.195 E(IMPR)=95.266 E(VDW )=1015.023 E(ELEC)=-14186.851 |
| E(HARM)=812.019 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=19.925 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=682.080 E(kin)=180.010 temperature=14.594 |
| Etotal =596.495 grad(E)=1.774 E(BOND)=109.067 E(ANGL)=87.033 |
| E(DIHE)=1.972 E(IMPR)=5.298 E(VDW )=78.028 E(ELEC)=165.406 |
| E(HARM)=354.018 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=4.819 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 382737 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382666 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-5528.523 E(kin)=3696.730 temperature=299.707 |
| Etotal =-9225.253 grad(E)=29.273 E(BOND)=1419.919 E(ANGL)=916.806 |
| E(DIHE)=418.415 E(IMPR)=101.155 E(VDW )=1126.794 E(ELEC)=-14181.859 |
| E(HARM)=948.024 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=20.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5475.412 E(kin)=3715.704 temperature=301.245 |
| Etotal =-9191.116 grad(E)=28.479 E(BOND)=1420.960 E(ANGL)=906.427 |
| E(DIHE)=421.539 E(IMPR)=103.771 E(VDW )=994.996 E(ELEC)=-14028.168 |
| E(HARM)=964.283 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=22.031 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.199 E(kin)=92.921 temperature=7.533 |
| Etotal =95.942 grad(E)=0.983 E(BOND)=62.291 E(ANGL)=52.900 |
| E(DIHE)=3.945 E(IMPR)=2.778 E(VDW )=71.809 E(ELEC)=93.874 |
| E(HARM)=12.677 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=1.997 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5898.487 E(kin)=3539.366 temperature=286.949 |
| Etotal =-9437.853 grad(E)=27.657 E(BOND)=1363.220 E(ANGL)=865.023 |
| E(DIHE)=424.867 E(IMPR)=99.519 E(VDW )=1005.009 E(ELEC)=-14107.509 |
| E(HARM)=888.151 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=20.978 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=641.856 E(kin)=227.187 temperature=18.419 |
| Etotal =493.340 grad(E)=1.653 E(BOND)=105.933 E(ANGL)=83.072 |
| E(DIHE)=4.561 E(IMPR)=5.998 E(VDW )=75.649 E(ELEC)=156.144 |
| E(HARM)=261.803 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=3.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382339 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382381 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-5555.474 E(kin)=3680.490 temperature=298.390 |
| Etotal =-9235.964 grad(E)=28.171 E(BOND)=1414.107 E(ANGL)=871.323 |
| E(DIHE)=417.521 E(IMPR)=101.334 E(VDW )=941.121 E(ELEC)=-13986.803 |
| E(HARM)=987.637 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=16.710 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5577.926 E(kin)=3703.298 temperature=300.239 |
| Etotal =-9281.224 grad(E)=28.317 E(BOND)=1410.581 E(ANGL)=882.462 |
| E(DIHE)=416.796 E(IMPR)=99.269 E(VDW )=1023.831 E(ELEC)=-14077.362 |
| E(HARM)=942.216 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=18.170 |
| 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)=24.696 E(kin)=77.330 temperature=6.269 |
| Etotal =76.542 grad(E)=0.711 E(BOND)=58.567 E(ANGL)=40.277 |
| E(DIHE)=1.215 E(IMPR)=2.765 E(VDW )=58.194 E(ELEC)=53.382 |
| E(HARM)=31.689 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=2.181 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5791.633 E(kin)=3594.010 temperature=291.379 |
| Etotal =-9385.644 grad(E)=27.877 E(BOND)=1379.007 E(ANGL)=870.836 |
| E(DIHE)=422.177 E(IMPR)=99.435 E(VDW )=1011.283 E(ELEC)=-14097.460 |
| E(HARM)=906.172 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=20.042 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=545.611 E(kin)=205.850 temperature=16.689 |
| Etotal =411.899 grad(E)=1.445 E(BOND)=95.514 E(ANGL)=72.173 |
| E(DIHE)=5.370 E(IMPR)=5.152 E(VDW )=70.871 E(ELEC)=131.931 |
| E(HARM)=216.051 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=3.626 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382642 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382679 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382759 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5636.808 E(kin)=3761.201 temperature=304.934 |
| Etotal =-9398.009 grad(E)=27.605 E(BOND)=1370.488 E(ANGL)=839.965 |
| E(DIHE)=426.843 E(IMPR)=98.785 E(VDW )=1003.694 E(ELEC)=-14051.037 |
| E(HARM)=890.418 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=19.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5559.630 E(kin)=3716.054 temperature=301.273 |
| Etotal =-9275.684 grad(E)=28.338 E(BOND)=1417.269 E(ANGL)=878.992 |
| E(DIHE)=421.705 E(IMPR)=100.735 E(VDW )=998.076 E(ELEC)=-14059.611 |
| E(HARM)=947.599 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=17.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.365 E(kin)=61.749 temperature=5.006 |
| Etotal =73.219 grad(E)=0.588 E(BOND)=49.573 E(ANGL)=27.760 |
| E(DIHE)=2.461 E(IMPR)=3.087 E(VDW )=31.813 E(ELEC)=42.552 |
| E(HARM)=35.095 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=3.246 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5733.633 E(kin)=3624.521 temperature=293.852 |
| Etotal =-9358.154 grad(E)=27.992 E(BOND)=1388.572 E(ANGL)=872.875 |
| E(DIHE)=422.059 E(IMPR)=99.760 E(VDW )=1007.981 E(ELEC)=-14087.998 |
| E(HARM)=916.529 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=19.344 |
| 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 200 steps -----------------------
| E(kin)+E(total)=483.298 E(kin)=188.486 temperature=15.281 |
| Etotal =361.736 grad(E)=1.301 E(BOND)=87.927 E(ANGL)=64.123 |
| E(DIHE)=4.815 E(IMPR)=4.755 E(VDW )=63.661 E(ELEC)=117.369 |
| E(HARM)=188.781 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=3.736 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18658 -10.22730 -11.98091
velocity [A/ps] : 0.02523 -0.04660 -0.00117
ang. mom. [amu A/ps] : -57340.33050 -13762.30196-134524.51489
kin. ener. [Kcal/mol] : 0.69463
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: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1564 atoms have been selected out of 4138
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18658 -10.22730 -11.98091
velocity [A/ps] : -0.00381 -0.01000 0.05499
ang. mom. [amu A/ps] : 173595.01022 -77758.40566 -91021.23365
kin. ener. [Kcal/mol] : 0.77587
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18658 -10.22730 -11.98091
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)=-5331.730 E(kin)=4956.697 temperature=401.857 |
| Etotal =-10288.427 grad(E)=27.171 E(BOND)=1370.488 E(ANGL)=839.965 |
| E(DIHE)=426.843 E(IMPR)=98.785 E(VDW )=1003.694 E(ELEC)=-14051.037 |
| E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=19.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382995 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383470 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-2917.979 E(kin)=4730.700 temperature=383.534 |
| Etotal =-7648.679 grad(E)=33.760 E(BOND)=1905.882 E(ANGL)=1175.649 |
| E(DIHE)=423.106 E(IMPR)=111.963 E(VDW )=867.147 E(ELEC)=-13592.478 |
| E(HARM)=1429.884 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=28.199 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4004.779 E(kin)=4533.961 temperature=367.584 |
| Etotal =-8538.739 grad(E)=31.598 E(BOND)=1677.758 E(ANGL)=1066.528 |
| E(DIHE)=421.250 E(IMPR)=100.840 E(VDW )=978.721 E(ELEC)=-13882.065 |
| E(HARM)=1072.863 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=22.465 |
| 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)=808.860 E(kin)=182.318 temperature=14.781 |
| Etotal =748.259 grad(E)=1.585 E(BOND)=120.321 E(ANGL)=94.943 |
| E(DIHE)=2.830 E(IMPR)=6.381 E(VDW )=73.384 E(ELEC)=176.287 |
| E(HARM)=475.762 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=3.672 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 383444 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383469 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383115 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-3015.819 E(kin)=4961.971 temperature=402.284 |
| Etotal =-7977.791 grad(E)=34.280 E(BOND)=1835.134 E(ANGL)=1201.907 |
| E(DIHE)=423.202 E(IMPR)=110.565 E(VDW )=1053.810 E(ELEC)=-13833.189 |
| E(HARM)=1200.886 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=26.246 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2926.095 E(kin)=4958.262 temperature=401.983 |
| Etotal =-7884.357 grad(E)=33.416 E(BOND)=1830.161 E(ANGL)=1178.159 |
| E(DIHE)=422.571 E(IMPR)=112.429 E(VDW )=945.293 E(ELEC)=-13648.654 |
| E(HARM)=1248.381 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=23.918 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.082 E(kin)=75.803 temperature=6.146 |
| Etotal =92.919 grad(E)=0.738 E(BOND)=65.298 E(ANGL)=56.473 |
| E(DIHE)=1.642 E(IMPR)=5.558 E(VDW )=68.304 E(ELEC)=105.712 |
| E(HARM)=46.442 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=4.092 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-3465.437 E(kin)=4746.111 temperature=384.784 |
| Etotal =-8211.548 grad(E)=32.507 E(BOND)=1753.959 E(ANGL)=1122.344 |
| E(DIHE)=421.911 E(IMPR)=106.634 E(VDW )=962.007 E(ELEC)=-13765.360 |
| E(HARM)=1160.622 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=23.191 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=786.731 E(kin)=253.970 temperature=20.590 |
| Etotal =625.553 grad(E)=1.534 E(BOND)=123.196 E(ANGL)=96.005 |
| E(DIHE)=2.406 E(IMPR)=8.329 E(VDW )=72.833 E(ELEC)=186.404 |
| E(HARM)=349.220 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.955 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382890 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382530 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382237 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-3119.301 E(kin)=4864.148 temperature=394.353 |
| Etotal =-7983.449 grad(E)=33.301 E(BOND)=1758.258 E(ANGL)=1185.554 |
| E(DIHE)=440.977 E(IMPR)=107.780 E(VDW )=945.981 E(ELEC)=-13627.285 |
| E(HARM)=1184.233 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=16.559 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3093.984 E(kin)=4946.749 temperature=401.050 |
| Etotal =-8040.733 grad(E)=33.110 E(BOND)=1796.917 E(ANGL)=1166.807 |
| E(DIHE)=429.541 E(IMPR)=108.605 E(VDW )=997.869 E(ELEC)=-13747.750 |
| E(HARM)=1178.211 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=26.459 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.811 E(kin)=76.092 temperature=6.169 |
| Etotal =72.362 grad(E)=0.743 E(BOND)=56.207 E(ANGL)=43.062 |
| E(DIHE)=6.012 E(IMPR)=2.041 E(VDW )=49.903 E(ELEC)=77.215 |
| E(HARM)=24.320 E(CDIH)=1.230 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-3341.619 E(kin)=4812.991 temperature=390.206 |
| Etotal =-8154.610 grad(E)=32.708 E(BOND)=1768.279 E(ANGL)=1137.165 |
| E(DIHE)=424.454 E(IMPR)=107.291 E(VDW )=973.961 E(ELEC)=-13759.490 |
| E(HARM)=1166.485 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=24.280 |
| 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 150 steps -----------------------
| E(kin)+E(total)=665.900 E(kin)=232.113 temperature=18.818 |
| Etotal =518.756 grad(E)=1.354 E(BOND)=107.616 E(ANGL)=84.865 |
| E(DIHE)=5.371 E(IMPR)=6.964 E(VDW )=68.208 E(ELEC)=158.810 |
| E(HARM)=285.603 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=4.165 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 382534 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 382832 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383139 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3069.284 E(kin)=5078.355 temperature=411.720 |
| Etotal =-8147.639 grad(E)=32.133 E(BOND)=1760.793 E(ANGL)=1072.945 |
| E(DIHE)=435.155 E(IMPR)=115.127 E(VDW )=1003.232 E(ELEC)=-13704.474 |
| E(HARM)=1143.601 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=23.631 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3038.092 E(kin)=4929.994 temperature=399.692 |
| Etotal =-7968.086 grad(E)=33.206 E(BOND)=1811.128 E(ANGL)=1149.094 |
| E(DIHE)=436.634 E(IMPR)=107.162 E(VDW )=961.190 E(ELEC)=-13682.452 |
| E(HARM)=1222.127 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=22.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.085 E(kin)=62.421 temperature=5.061 |
| Etotal =64.605 grad(E)=0.601 E(BOND)=55.648 E(ANGL)=43.823 |
| E(DIHE)=2.164 E(IMPR)=6.225 E(VDW )=15.693 E(ELEC)=38.867 |
| E(HARM)=38.813 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=5.486 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3265.737 E(kin)=4842.241 temperature=392.577 |
| Etotal =-8107.979 grad(E)=32.833 E(BOND)=1778.991 E(ANGL)=1140.147 |
| E(DIHE)=427.499 E(IMPR)=107.259 E(VDW )=970.769 E(ELEC)=-13740.230 |
| E(HARM)=1180.396 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=23.917 |
| 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 200 steps -----------------------
| E(kin)+E(total)=591.691 E(kin)=209.638 temperature=16.996 |
| Etotal =457.600 grad(E)=1.230 E(BOND)=99.017 E(ANGL)=76.866 |
| E(DIHE)=7.115 E(IMPR)=6.787 E(VDW )=59.845 E(ELEC)=142.849 |
| E(HARM)=249.267 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=4.575 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18018 -10.22830 -11.97939
velocity [A/ps] : 0.04723 0.03662 0.00037
ang. mom. [amu A/ps] : -29849.76685 -32703.80839 144192.81564
kin. ener. [Kcal/mol] : 0.88322
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: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1564 atoms have been selected out of 4138
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18018 -10.22830 -11.97939
velocity [A/ps] : 0.00415 -0.00138 0.01504
ang. mom. [amu A/ps] : 128848.78554 -34127.28303-119028.07269
kin. ener. [Kcal/mol] : 0.06065
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18018 -10.22830 -11.97939
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)=-3274.233 E(kin)=6017.007 temperature=487.820 |
| Etotal =-9291.240 grad(E)=31.730 E(BOND)=1760.793 E(ANGL)=1072.945 |
| E(DIHE)=435.155 E(IMPR)=115.127 E(VDW )=1003.232 E(ELEC)=-13704.474 |
| E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=23.631 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 383443 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383428 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383466 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-362.415 E(kin)=6080.918 temperature=493.001 |
| Etotal =-6443.334 grad(E)=38.175 E(BOND)=2268.649 E(ANGL)=1470.241 |
| E(DIHE)=428.053 E(IMPR)=118.882 E(VDW )=865.065 E(ELEC)=-13289.776 |
| E(HARM)=1661.882 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=22.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1623.328 E(kin)=5692.647 temperature=461.523 |
| Etotal =-7315.974 grad(E)=35.870 E(BOND)=2060.285 E(ANGL)=1333.001 |
| E(DIHE)=430.507 E(IMPR)=114.412 E(VDW )=974.644 E(ELEC)=-13525.384 |
| E(HARM)=1266.349 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=25.507 |
| 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)=969.485 E(kin)=218.116 temperature=17.683 |
| Etotal =866.633 grad(E)=1.649 E(BOND)=149.800 E(ANGL)=109.394 |
| E(DIHE)=2.460 E(IMPR)=3.812 E(VDW )=82.156 E(ELEC)=139.144 |
| E(HARM)=589.137 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=3.938 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 383550 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383745 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-410.981 E(kin)=6081.935 temperature=493.083 |
| Etotal =-6492.916 grad(E)=38.350 E(BOND)=2276.915 E(ANGL)=1515.036 |
| E(DIHE)=423.961 E(IMPR)=111.306 E(VDW )=997.424 E(ELEC)=-13359.652 |
| E(HARM)=1508.852 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=31.798 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-436.161 E(kin)=6175.495 temperature=500.669 |
| Etotal =-6611.655 grad(E)=37.683 E(BOND)=2229.649 E(ANGL)=1439.348 |
| E(DIHE)=430.188 E(IMPR)=114.082 E(VDW )=941.600 E(ELEC)=-13307.508 |
| E(HARM)=1508.199 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=28.950 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.743 E(kin)=73.178 temperature=5.933 |
| Etotal =77.461 grad(E)=0.635 E(BOND)=43.532 E(ANGL)=44.733 |
| E(DIHE)=3.081 E(IMPR)=5.580 E(VDW )=31.892 E(ELEC)=26.451 |
| E(HARM)=43.003 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=4.505 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1029.744 E(kin)=5934.071 temperature=481.096 |
| Etotal =-6963.815 grad(E)=36.777 E(BOND)=2144.967 E(ANGL)=1386.174 |
| E(DIHE)=430.347 E(IMPR)=114.247 E(VDW )=958.122 E(ELEC)=-13416.446 |
| E(HARM)=1387.274 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=27.229 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=907.331 E(kin)=291.119 temperature=23.602 |
| Etotal =708.902 grad(E)=1.544 E(BOND)=139.063 E(ANGL)=99.053 |
| E(DIHE)=2.792 E(IMPR)=4.782 E(VDW )=64.470 E(ELEC)=147.979 |
| E(HARM)=434.843 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=4.568 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 383702 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383778 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383849 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-425.358 E(kin)=6152.487 temperature=498.803 |
| Etotal =-6577.845 grad(E)=37.721 E(BOND)=2256.676 E(ANGL)=1451.991 |
| E(DIHE)=434.142 E(IMPR)=110.316 E(VDW )=883.273 E(ELEC)=-13242.426 |
| E(HARM)=1492.673 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=33.496 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-425.621 E(kin)=6170.781 temperature=500.287 |
| Etotal =-6596.402 grad(E)=37.690 E(BOND)=2225.468 E(ANGL)=1432.547 |
| E(DIHE)=428.832 E(IMPR)=112.683 E(VDW )=939.966 E(ELEC)=-13265.438 |
| E(HARM)=1499.732 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=24.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.253 E(kin)=48.803 temperature=3.957 |
| Etotal =49.354 grad(E)=0.456 E(BOND)=42.489 E(ANGL)=42.740 |
| E(DIHE)=4.196 E(IMPR)=3.064 E(VDW )=42.733 E(ELEC)=36.819 |
| E(HARM)=13.362 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=4.588 |
| 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)=-828.370 E(kin)=6012.974 temperature=487.493 |
| Etotal =-6841.344 grad(E)=37.081 E(BOND)=2171.801 E(ANGL)=1401.632 |
| E(DIHE)=429.842 E(IMPR)=113.726 E(VDW )=952.070 E(ELEC)=-13366.110 |
| E(HARM)=1424.760 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=26.365 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=793.734 E(kin)=264.094 temperature=21.411 |
| Etotal =604.846 grad(E)=1.358 E(BOND)=122.206 E(ANGL)=87.337 |
| E(DIHE)=3.403 E(IMPR)=4.349 E(VDW )=58.761 E(ELEC)=141.837 |
| E(HARM)=359.067 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=4.734 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 383948 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383964 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383925 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-408.143 E(kin)=6322.359 temperature=512.575 |
| Etotal =-6730.502 grad(E)=36.858 E(BOND)=2148.587 E(ANGL)=1416.555 |
| E(DIHE)=433.685 E(IMPR)=110.886 E(VDW )=968.345 E(ELEC)=-13314.229 |
| E(HARM)=1470.034 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=33.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-422.556 E(kin)=6167.940 temperature=500.056 |
| Etotal =-6590.497 grad(E)=37.608 E(BOND)=2214.601 E(ANGL)=1441.014 |
| E(DIHE)=433.989 E(IMPR)=103.657 E(VDW )=932.124 E(ELEC)=-13261.092 |
| E(HARM)=1509.245 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=30.254 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.175 E(kin)=54.044 temperature=4.382 |
| Etotal =53.764 grad(E)=0.457 E(BOND)=45.797 E(ANGL)=32.883 |
| E(DIHE)=1.978 E(IMPR)=6.362 E(VDW )=48.582 E(ELEC)=61.239 |
| E(HARM)=12.079 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=4.775 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-726.916 E(kin)=6051.716 temperature=490.633 |
| Etotal =-6778.632 grad(E)=37.213 E(BOND)=2182.501 E(ANGL)=1411.477 |
| E(DIHE)=430.879 E(IMPR)=111.209 E(VDW )=947.083 E(ELEC)=-13339.855 |
| E(HARM)=1445.881 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=27.338 |
| 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 200 steps -----------------------
| E(kin)+E(total)=709.517 E(kin)=239.879 temperature=19.448 |
| Etotal =535.630 grad(E)=1.220 E(BOND)=109.857 E(ANGL)=79.259 |
| E(DIHE)=3.590 E(IMPR)=6.581 E(VDW )=57.046 E(ELEC)=134.513 |
| E(HARM)=313.164 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=5.035 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.03826 0.01258 -0.05487
ang. mom. [amu A/ps] : 109025.28338 -86081.22646 120907.84720
kin. ener. [Kcal/mol] : 1.14544
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: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
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, $kharm - 4))
X-PLOR> vector do (refx=x) (not resname ANI)
X-PLOR> vector do (refy=y) (not resname ANI)
X-PLOR> vector do (refz=z) (not resname ANI)
X-PLOR> end loop heat
X-PLOR>
X-PLOR>
X-PLOR>
X-PLOR> ! refinement at high T:
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4138
SELRPN: 0 atoms have been selected out of 4138
CONS> end
X-PLOR>
X-PLOR> vector do (harm = 0) (not resname ANI)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.02156 -0.00146 0.03173
ang. mom. [amu A/ps] : 245626.18062 96950.48601-133636.44637
kin. ener. [Kcal/mol] : 0.36442
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 8911 exclusions, 2702 interactions(1-4) and 6209 GB exclusions
NBONDS: found 383795 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)=-1164.316 E(kin)=6168.849 temperature=500.130 |
| Etotal =-7333.165 grad(E)=36.378 E(BOND)=2148.587 E(ANGL)=1416.555 |
| E(DIHE)=1301.056 E(IMPR)=110.886 E(VDW )=968.345 E(ELEC)=-13314.229 |
| E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=33.060 |
| 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 383768 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383802 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 383761 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 384156 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-956.886 E(kin)=6193.435 temperature=502.123 |
| Etotal =-7150.320 grad(E)=36.472 E(BOND)=2077.422 E(ANGL)=1525.822 |
| E(DIHE)=1087.986 E(IMPR)=121.545 E(VDW )=718.055 E(ELEC)=-12728.159 |
| E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=41.443 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1045.145 E(kin)=6142.177 temperature=497.967 |
| Etotal =-7187.322 grad(E)=36.250 E(BOND)=2085.356 E(ANGL)=1484.477 |
| E(DIHE)=1188.414 E(IMPR)=123.653 E(VDW )=950.552 E(ELEC)=-13059.795 |
| E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=35.041 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=101.255 E(kin)=80.126 temperature=6.496 |
| Etotal =118.389 grad(E)=0.305 E(BOND)=57.636 E(ANGL)=48.821 |
| E(DIHE)=57.920 E(IMPR)=6.877 E(VDW )=116.132 E(ELEC)=196.970 |
| E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=6.284 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 384321 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 384603 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 384982 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 385531 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1076.723 E(kin)=6184.569 temperature=501.404 |
| Etotal =-7261.292 grad(E)=36.297 E(BOND)=2040.795 E(ANGL)=1605.532 |
| E(DIHE)=1060.316 E(IMPR)=122.034 E(VDW )=623.539 E(ELEC)=-12751.088 |
| E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=35.333 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1079.312 E(kin)=6182.028 temperature=501.198 |
| Etotal =-7261.340 grad(E)=36.143 E(BOND)=2056.619 E(ANGL)=1525.024 |
| E(DIHE)=1076.783 E(IMPR)=121.931 E(VDW )=644.163 E(ELEC)=-12731.513 |
| E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=40.993 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.690 E(kin)=69.231 temperature=5.613 |
| Etotal =65.842 grad(E)=0.281 E(BOND)=54.937 E(ANGL)=32.459 |
| E(DIHE)=6.594 E(IMPR)=1.959 E(VDW )=30.119 E(ELEC)=44.529 |
| E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=6.106 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1062.228 E(kin)=6162.103 temperature=499.583 |
| Etotal =-7224.331 grad(E)=36.197 E(BOND)=2070.988 E(ANGL)=1504.751 |
| E(DIHE)=1132.599 E(IMPR)=122.792 E(VDW )=797.357 E(ELEC)=-12895.654 |
| E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=38.017 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=80.965 E(kin)=77.482 temperature=6.282 |
| Etotal =102.690 grad(E)=0.298 E(BOND)=58.107 E(ANGL)=46.147 |
| E(DIHE)=69.387 E(IMPR)=5.129 E(VDW )=175.115 E(ELEC)=217.560 |
| E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=6.873 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 386142 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 386898 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 387645 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 388256 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 388832 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1275.317 E(kin)=6250.825 temperature=506.776 |
| Etotal =-7526.142 grad(E)=36.068 E(BOND)=2000.021 E(ANGL)=1562.099 |
| E(DIHE)=1037.802 E(IMPR)=131.630 E(VDW )=700.203 E(ELEC)=-13000.270 |
| E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=38.887 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1209.124 E(kin)=6194.170 temperature=502.183 |
| Etotal =-7403.294 grad(E)=35.881 E(BOND)=2028.765 E(ANGL)=1552.933 |
| E(DIHE)=1044.800 E(IMPR)=123.632 E(VDW )=619.931 E(ELEC)=-12822.638 |
| E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=45.021 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=64.350 E(kin)=58.941 temperature=4.779 |
| Etotal =75.946 grad(E)=0.287 E(BOND)=58.980 E(ANGL)=30.299 |
| E(DIHE)=7.942 E(IMPR)=5.059 E(VDW )=57.518 E(ELEC)=94.207 |
| E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=6.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1111.194 E(kin)=6172.792 temperature=500.450 |
| Etotal =-7283.985 grad(E)=36.091 E(BOND)=2056.914 E(ANGL)=1520.811 |
| E(DIHE)=1103.333 E(IMPR)=123.072 E(VDW )=738.215 E(ELEC)=-12871.315 |
| E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=40.352 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=102.692 E(kin)=73.409 temperature=5.952 |
| Etotal =126.768 grad(E)=0.330 E(BOND)=61.698 E(ANGL)=47.345 |
| E(DIHE)=70.311 E(IMPR)=5.121 E(VDW )=168.944 E(ELEC)=188.939 |
| E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=7.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 389801 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 391005 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 391850 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 392656 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 393553 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1448.445 E(kin)=6121.276 temperature=496.273 |
| Etotal =-7569.721 grad(E)=36.279 E(BOND)=2013.336 E(ANGL)=1535.634 |
| E(DIHE)=1043.403 E(IMPR)=124.777 E(VDW )=693.057 E(ELEC)=-13022.415 |
| E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=40.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1397.220 E(kin)=6186.501 temperature=501.561 |
| Etotal =-7583.721 grad(E)=35.714 E(BOND)=2016.031 E(ANGL)=1531.879 |
| E(DIHE)=1021.190 E(IMPR)=130.100 E(VDW )=757.952 E(ELEC)=-13092.721 |
| E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=47.406 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.727 E(kin)=57.132 temperature=4.632 |
| Etotal =69.212 grad(E)=0.427 E(BOND)=48.770 E(ANGL)=28.839 |
| E(DIHE)=9.051 E(IMPR)=6.684 E(VDW )=46.867 E(ELEC)=61.634 |
| E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=7.358 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1182.700 E(kin)=6176.219 temperature=500.727 |
| Etotal =-7358.919 grad(E)=35.997 E(BOND)=2046.693 E(ANGL)=1523.578 |
| E(DIHE)=1082.797 E(IMPR)=124.829 E(VDW )=743.149 E(ELEC)=-12926.667 |
| E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=42.116 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=154.738 E(kin)=69.949 temperature=5.671 |
| Etotal =173.480 grad(E)=0.392 E(BOND)=61.343 E(ANGL)=43.727 |
| E(DIHE)=70.664 E(IMPR)=6.332 E(VDW )=148.420 E(ELEC)=192.131 |
| E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=8.050 |
| 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 394461 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 395254 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 396184 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 397497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 250 at 1.00000 ps --------------------------------
| E(kin)+E(total)=-1490.803 E(kin)=6158.922 temperature=499.325 |
| Etotal =-7649.725 grad(E)=35.762 E(BOND)=2031.403 E(ANGL)=1527.186 |
| E(DIHE)=1006.800 E(IMPR)=141.278 E(VDW )=621.253 E(ELEC)=-13021.555 |
| E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=39.399 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-1493.129 E(kin)=6172.665 temperature=500.439 |
| Etotal =-7665.794 grad(E)=35.608 E(BOND)=1995.820 E(ANGL)=1517.042 |
| E(DIHE)=1025.671 E(IMPR)=136.213 E(VDW )=629.471 E(ELEC)=-13019.714 |
| E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=43.922 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.364 E(kin)=48.718 temperature=3.950 |
| Etotal =51.522 grad(E)=0.403 E(BOND)=42.944 E(ANGL)=39.659 |
| E(DIHE)=10.224 E(IMPR)=4.735 E(VDW )=23.215 E(ELEC)=30.143 |
| E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=3.780 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 250 steps -----------------------------
| E(kin)+E(total)=-1244.786 E(kin)=6175.508 temperature=500.670 |
| Etotal =-7420.294 grad(E)=35.919 E(BOND)=2036.518 E(ANGL)=1522.271 |
| E(DIHE)=1071.372 E(IMPR)=127.106 E(VDW )=720.414 E(ELEC)=-12945.276 |
| E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=42.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 250 steps -----------------------
| E(kin)+E(total)=186.286 E(kin)=66.265 temperature=5.372 |
| Etotal =199.185 grad(E)=0.424 E(BOND)=61.590 E(ANGL)=43.024 |
| E(DIHE)=67.363 E(IMPR)=7.570 E(VDW )=140.707 E(ELEC)=176.348 |
| E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=7.431 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 398743 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 400163 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 401608 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 403014 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 404507 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 300 at 1.20000 ps --------------------------------
| E(kin)+E(total)=-1568.115 E(kin)=6154.383 temperature=498.957 |
| Etotal =-7722.498 grad(E)=35.316 E(BOND)=2063.470 E(ANGL)=1467.458 |
| E(DIHE)=1011.542 E(IMPR)=139.103 E(VDW )=734.708 E(ELEC)=-13184.500 |
| E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=42.581 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-1535.787 E(kin)=6175.299 temperature=500.653 |
| Etotal =-7711.085 grad(E)=35.507 E(BOND)=1989.697 E(ANGL)=1537.041 |
| E(DIHE)=1006.507 E(IMPR)=142.802 E(VDW )=684.523 E(ELEC)=-13111.633 |
| E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=35.357 |
| 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)=23.963 E(kin)=37.715 temperature=3.058 |
| Etotal =40.785 grad(E)=0.251 E(BOND)=47.562 E(ANGL)=29.981 |
| E(DIHE)=11.658 E(IMPR)=3.693 E(VDW )=34.666 E(ELEC)=50.965 |
| E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=2.393 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 300 steps -----------------------------
| E(kin)+E(total)=-1293.286 E(kin)=6175.473 temperature=500.667 |
| Etotal =-7468.759 grad(E)=35.851 E(BOND)=2028.715 E(ANGL)=1524.733 |
| E(DIHE)=1060.561 E(IMPR)=129.722 E(VDW )=714.432 E(ELEC)=-12973.002 |
| E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=41.290 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 300 steps -----------------------
| E(kin)+E(total)=201.930 E(kin)=62.420 temperature=5.061 |
| Etotal =212.330 grad(E)=0.429 E(BOND)=61.989 E(ANGL)=41.505 |
| E(DIHE)=66.246 E(IMPR)=9.178 E(VDW )=129.915 E(ELEC)=173.759 |
| E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=7.349 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 405709 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 407245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 408638 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 409829 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 350 at 1.40000 ps --------------------------------
| E(kin)+E(total)=-1699.025 E(kin)=6228.423 temperature=504.960 |
| Etotal =-7927.449 grad(E)=35.220 E(BOND)=2022.666 E(ANGL)=1502.612 |
| E(DIHE)=1008.531 E(IMPR)=129.950 E(VDW )=676.773 E(ELEC)=-13308.683 |
| E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=32.545 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1605.684 E(kin)=6185.182 temperature=501.454 |
| Etotal =-7790.867 grad(E)=35.473 E(BOND)=1995.326 E(ANGL)=1525.702 |
| E(DIHE)=1015.869 E(IMPR)=135.889 E(VDW )=761.647 E(ELEC)=-13270.110 |
| E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=39.486 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=55.369 E(kin)=39.697 temperature=3.218 |
| Etotal =73.321 grad(E)=0.276 E(BOND)=48.776 E(ANGL)=30.331 |
| E(DIHE)=5.790 E(IMPR)=5.207 E(VDW )=33.210 E(ELEC)=60.070 |
| E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=4.887 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 350 steps -----------------------------
| E(kin)+E(total)=-1337.914 E(kin)=6176.860 temperature=500.779 |
| Etotal =-7514.775 grad(E)=35.797 E(BOND)=2023.945 E(ANGL)=1524.871 |
| E(DIHE)=1054.176 E(IMPR)=130.603 E(VDW )=721.177 E(ELEC)=-13015.446 |
| E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=41.032 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 350 steps -----------------------
| E(kin)+E(total)=217.574 E(kin)=59.802 temperature=4.848 |
| Etotal =228.289 grad(E)=0.431 E(BOND)=61.401 E(ANGL)=40.101 |
| E(DIHE)=63.332 E(IMPR)=8.985 E(VDW )=122.054 E(ELEC)=192.882 |
| E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=7.078 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 411077 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 412388 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 413711 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 415037 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 400 at 1.60000 ps --------------------------------
| E(kin)+E(total)=-1745.258 E(kin)=6117.236 temperature=495.945 |
| Etotal =-7862.494 grad(E)=35.128 E(BOND)=2049.666 E(ANGL)=1512.252 |
| E(DIHE)=1003.668 E(IMPR)=130.494 E(VDW )=781.998 E(ELEC)=-13390.469 |
| E(HARM)=0.000 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=40.773 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1727.653 E(kin)=6170.413 temperature=500.257 |
| Etotal =-7898.066 grad(E)=35.345 E(BOND)=1979.201 E(ANGL)=1546.921 |
| E(DIHE)=995.244 E(IMPR)=135.424 E(VDW )=730.676 E(ELEC)=-13331.665 |
| E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=39.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.636 E(kin)=34.118 temperature=2.766 |
| Etotal =32.695 grad(E)=0.201 E(BOND)=43.276 E(ANGL)=30.954 |
| E(DIHE)=7.295 E(IMPR)=6.891 E(VDW )=31.320 E(ELEC)=51.241 |
| E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=4.797 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 400 steps -----------------------------
| E(kin)+E(total)=-1386.632 E(kin)=6176.054 temperature=500.714 |
| Etotal =-7562.686 grad(E)=35.740 E(BOND)=2018.352 E(ANGL)=1527.627 |
| E(DIHE)=1046.810 E(IMPR)=131.205 E(VDW )=722.364 E(ELEC)=-13054.974 |
| E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=40.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 400 steps -----------------------
| E(kin)+E(total)=240.934 E(kin)=57.266 temperature=4.643 |
| Etotal =248.603 grad(E)=0.436 E(BOND)=61.253 E(ANGL)=39.750 |
| E(DIHE)=62.419 E(IMPR)=8.895 E(VDW )=114.750 E(ELEC)=209.327 |
| E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=6.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 416217 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 417260 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 418566 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 419938 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 421286 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 450 at 1.80000 ps --------------------------------
| E(kin)+E(total)=-1686.720 E(kin)=6161.007 temperature=499.494 |
| Etotal =-7847.727 grad(E)=35.383 E(BOND)=2039.486 E(ANGL)=1566.016 |
| E(DIHE)=993.150 E(IMPR)=156.952 E(VDW )=647.836 E(ELEC)=-13300.187 |
| E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=45.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1739.305 E(kin)=6161.303 temperature=499.518 |
| Etotal =-7900.607 grad(E)=35.350 E(BOND)=1986.006 E(ANGL)=1506.404 |
| E(DIHE)=999.847 E(IMPR)=149.897 E(VDW )=714.972 E(ELEC)=-13302.446 |
| E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=40.274 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.508 E(kin)=40.824 temperature=3.310 |
| Etotal =51.116 grad(E)=0.195 E(BOND)=42.290 E(ANGL)=32.939 |
| E(DIHE)=9.634 E(IMPR)=6.821 E(VDW )=31.127 E(ELEC)=33.429 |
| E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=3.193 |
| 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 450 steps -----------------------------
| E(kin)+E(total)=-1425.818 E(kin)=6174.415 temperature=500.581 |
| Etotal =-7600.233 grad(E)=35.697 E(BOND)=2014.758 E(ANGL)=1525.269 |
| E(DIHE)=1041.592 E(IMPR)=133.282 E(VDW )=721.543 E(ELEC)=-13082.470 |
| E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=40.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 450 steps -----------------------
| E(kin)+E(total)=252.956 E(kin)=55.872 temperature=4.530 |
| Etotal =257.885 grad(E)=0.434 E(BOND)=60.308 E(ANGL)=39.617 |
| E(DIHE)=60.756 E(IMPR)=10.488 E(VDW )=108.708 E(ELEC)=212.420 |
| E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=6.554 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 422252 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 423486 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 424450 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 425598 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 500 at 2.00000 ps --------------------------------
| E(kin)+E(total)=-1753.371 E(kin)=6212.923 temperature=503.703 |
| Etotal =-7966.294 grad(E)=35.532 E(BOND)=2009.593 E(ANGL)=1522.625 |
| E(DIHE)=999.403 E(IMPR)=148.958 E(VDW )=598.030 E(ELEC)=-13288.601 |
| E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=38.433 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1696.639 E(kin)=6178.231 temperature=500.890 |
| Etotal =-7874.869 grad(E)=35.389 E(BOND)=1983.865 E(ANGL)=1520.397 |
| E(DIHE)=988.477 E(IMPR)=147.345 E(VDW )=641.987 E(ELEC)=-13207.540 |
| E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=45.356 |
| 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)=26.108 E(kin)=35.142 temperature=2.849 |
| Etotal =50.116 grad(E)=0.301 E(BOND)=30.137 E(ANGL)=25.957 |
| E(DIHE)=5.471 E(IMPR)=7.835 E(VDW )=21.469 E(ELEC)=43.417 |
| E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=6.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 500 steps -----------------------------
| E(kin)+E(total)=-1452.900 E(kin)=6174.797 temperature=500.612 |
| Etotal =-7627.697 grad(E)=35.666 E(BOND)=2011.669 E(ANGL)=1524.782 |
| E(DIHE)=1036.280 E(IMPR)=134.688 E(VDW )=713.587 E(ELEC)=-13094.977 |
| E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=41.222 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 500 steps -----------------------
| E(kin)+E(total)=253.490 E(kin)=54.169 temperature=4.392 |
| Etotal =258.638 grad(E)=0.433 E(BOND)=58.737 E(ANGL)=38.498 |
| E(DIHE)=59.825 E(IMPR)=11.088 E(VDW )=106.073 E(ELEC)=205.441 |
| E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=6.725 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 426662 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 427694 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 428747 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 430080 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 431191 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 550 at 2.20000 ps --------------------------------
| E(kin)+E(total)=-1769.732 E(kin)=6155.437 temperature=499.043 |
| Etotal =-7925.169 grad(E)=35.411 E(BOND)=2002.219 E(ANGL)=1522.064 |
| E(DIHE)=997.292 E(IMPR)=134.430 E(VDW )=634.837 E(ELEC)=-13259.293 |
| E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=40.530 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1811.666 E(kin)=6167.242 temperature=500.000 |
| Etotal =-7978.907 grad(E)=35.136 E(BOND)=1961.371 E(ANGL)=1499.601 |
| E(DIHE)=1005.511 E(IMPR)=143.881 E(VDW )=616.285 E(ELEC)=-13249.499 |
| E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=38.026 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.123 E(kin)=38.457 temperature=3.118 |
| Etotal =47.105 grad(E)=0.314 E(BOND)=37.772 E(ANGL)=30.241 |
| E(DIHE)=9.390 E(IMPR)=4.150 E(VDW )=39.718 E(ELEC)=34.985 |
| E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=3.178 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 550 steps -----------------------------
| E(kin)+E(total)=-1485.515 E(kin)=6174.110 temperature=500.556 |
| Etotal =-7659.625 grad(E)=35.618 E(BOND)=2007.096 E(ANGL)=1522.493 |
| E(DIHE)=1033.483 E(IMPR)=135.524 E(VDW )=704.742 E(ELEC)=-13109.025 |
| E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=40.931 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 550 steps -----------------------
| E(kin)+E(total)=262.937 E(kin)=52.978 temperature=4.295 |
| Etotal =266.849 grad(E)=0.450 E(BOND)=58.951 E(ANGL)=38.508 |
| E(DIHE)=57.792 E(IMPR)=10.969 E(VDW )=105.615 E(ELEC)=201.131 |
| E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=6.548 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 431912 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 433020 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 433933 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 434843 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 600 at 2.40000 ps --------------------------------
| E(kin)+E(total)=-1937.954 E(kin)=6218.759 temperature=504.176 |
| Etotal =-8156.714 grad(E)=35.126 E(BOND)=1987.276 E(ANGL)=1464.798 |
| E(DIHE)=964.267 E(IMPR)=140.992 E(VDW )=660.423 E(ELEC)=-13415.434 |
| E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=37.272 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1844.117 E(kin)=6189.201 temperature=501.780 |
| Etotal =-8033.319 grad(E)=35.145 E(BOND)=1967.160 E(ANGL)=1505.353 |
| E(DIHE)=974.405 E(IMPR)=139.816 E(VDW )=649.925 E(ELEC)=-13318.898 |
| E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=43.665 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.396 E(kin)=28.168 temperature=2.284 |
| Etotal =55.070 grad(E)=0.195 E(BOND)=41.456 E(ANGL)=26.099 |
| E(DIHE)=7.222 E(IMPR)=5.508 E(VDW )=15.619 E(ELEC)=58.801 |
| E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=7.844 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 600 steps -----------------------------
| E(kin)+E(total)=-1515.398 E(kin)=6175.368 temperature=500.658 |
| Etotal =-7690.766 grad(E)=35.578 E(BOND)=2003.768 E(ANGL)=1521.064 |
| E(DIHE)=1028.560 E(IMPR)=135.882 E(VDW )=700.174 E(ELEC)=-13126.514 |
| E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=41.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 600 steps -----------------------
| E(kin)+E(total)=270.814 E(kin)=51.540 temperature=4.178 |
| Etotal =276.034 grad(E)=0.454 E(BOND)=58.742 E(ANGL)=37.928 |
| E(DIHE)=57.729 E(IMPR)=10.688 E(VDW )=102.347 E(ELEC)=201.830 |
| E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=6.708 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 435885 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 436806 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 437759 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 438964 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 650 at 2.60000 ps --------------------------------
| E(kin)+E(total)=-1950.240 E(kin)=6143.931 temperature=498.110 |
| Etotal =-8094.171 grad(E)=35.005 E(BOND)=2018.894 E(ANGL)=1476.842 |
| E(DIHE)=1000.930 E(IMPR)=151.650 E(VDW )=713.105 E(ELEC)=-13501.069 |
| E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=37.302 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1950.805 E(kin)=6166.097 temperature=499.907 |
| Etotal =-8116.902 grad(E)=35.049 E(BOND)=1964.504 E(ANGL)=1486.749 |
| E(DIHE)=990.066 E(IMPR)=150.331 E(VDW )=672.534 E(ELEC)=-13421.900 |
| E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=35.188 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.738 E(kin)=27.282 temperature=2.212 |
| Etotal =28.474 grad(E)=0.159 E(BOND)=32.537 E(ANGL)=20.717 |
| E(DIHE)=12.091 E(IMPR)=5.493 E(VDW )=29.916 E(ELEC)=45.108 |
| E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=3.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 650 steps -----------------------------
| E(kin)+E(total)=-1548.891 E(kin)=6174.655 temperature=500.601 |
| Etotal =-7723.546 grad(E)=35.538 E(BOND)=2000.748 E(ANGL)=1518.425 |
| E(DIHE)=1025.599 E(IMPR)=136.993 E(VDW )=698.047 E(ELEC)=-13149.236 |
| E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=40.700 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 650 steps -----------------------
| E(kin)+E(total)=284.912 E(kin)=50.153 temperature=4.066 |
| Etotal =288.600 grad(E)=0.460 E(BOND)=58.104 E(ANGL)=38.006 |
| E(DIHE)=56.504 E(IMPR)=11.072 E(VDW )=98.955 E(ELEC)=209.652 |
| E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=6.712 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 439933 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 440723 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 441477 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 442139 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 442902 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 700 at 2.80000 ps --------------------------------
| E(kin)+E(total)=-1997.154 E(kin)=6173.445 temperature=500.502 |
| Etotal =-8170.599 grad(E)=34.641 E(BOND)=1914.668 E(ANGL)=1486.715 |
| E(DIHE)=989.726 E(IMPR)=127.434 E(VDW )=591.823 E(ELEC)=-13320.739 |
| E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=37.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1986.310 E(kin)=6173.451 temperature=500.503 |
| Etotal =-8159.762 grad(E)=34.960 E(BOND)=1957.420 E(ANGL)=1480.958 |
| E(DIHE)=989.572 E(IMPR)=148.971 E(VDW )=690.450 E(ELEC)=-13468.837 |
| E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=37.709 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.120 E(kin)=37.518 temperature=3.042 |
| Etotal =40.867 grad(E)=0.320 E(BOND)=46.889 E(ANGL)=33.513 |
| E(DIHE)=7.295 E(IMPR)=13.843 E(VDW )=44.904 E(ELEC)=73.813 |
| E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=5.743 |
| 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 700 steps -----------------------------
| E(kin)+E(total)=-1580.135 E(kin)=6174.569 temperature=500.594 |
| Etotal =-7754.704 grad(E)=35.496 E(BOND)=1997.653 E(ANGL)=1515.749 |
| E(DIHE)=1023.025 E(IMPR)=137.849 E(VDW )=697.505 E(ELEC)=-13172.065 |
| E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=40.486 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 700 steps -----------------------
| E(kin)+E(total)=296.837 E(kin)=49.359 temperature=4.002 |
| Etotal =300.135 grad(E)=0.475 E(BOND)=58.451 E(ANGL)=38.918 |
| E(DIHE)=55.268 E(IMPR)=11.706 E(VDW )=96.128 E(ELEC)=219.040 |
| E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=6.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 443628 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 444455 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 445222 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 446026 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 750 at 3.00000 ps --------------------------------
| E(kin)+E(total)=-1985.310 E(kin)=6152.092 temperature=498.771 |
| Etotal =-8137.402 grad(E)=34.830 E(BOND)=1891.887 E(ANGL)=1531.487 |
| E(DIHE)=988.069 E(IMPR)=139.864 E(VDW )=599.062 E(ELEC)=-13331.263 |
| E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=41.559 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1978.204 E(kin)=6166.128 temperature=499.909 |
| Etotal =-8144.332 grad(E)=34.906 E(BOND)=1943.467 E(ANGL)=1499.971 |
| E(DIHE)=980.802 E(IMPR)=143.745 E(VDW )=562.156 E(ELEC)=-13324.371 |
| E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=44.490 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.052 E(kin)=35.170 temperature=2.851 |
| Etotal =40.003 grad(E)=0.299 E(BOND)=41.352 E(ANGL)=25.161 |
| E(DIHE)=9.557 E(IMPR)=4.877 E(VDW )=38.343 E(ELEC)=32.479 |
| E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=5.106 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 750 steps -----------------------------
| E(kin)+E(total)=-1606.673 E(kin)=6174.006 temperature=500.548 |
| Etotal =-7780.679 grad(E)=35.457 E(BOND)=1994.041 E(ANGL)=1514.697 |
| E(DIHE)=1020.211 E(IMPR)=138.242 E(VDW )=688.482 E(ELEC)=-13182.219 |
| E(HARM)=0.000 E(CDIH)=5.115 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 750 steps -----------------------
| E(kin)+E(total)=303.529 E(kin)=48.588 temperature=3.939 |
| Etotal =305.987 grad(E)=0.488 E(BOND)=59.038 E(ANGL)=38.358 |
| E(DIHE)=54.479 E(IMPR)=11.474 E(VDW )=99.310 E(ELEC)=215.159 |
| E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=6.673 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 446950 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 447944 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 448759 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 449739 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 450412 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 800 at 3.20000 ps --------------------------------
| E(kin)+E(total)=-2079.871 E(kin)=6193.392 temperature=502.120 |
| Etotal =-8273.263 grad(E)=34.855 E(BOND)=1860.575 E(ANGL)=1504.322 |
| E(DIHE)=972.197 E(IMPR)=121.543 E(VDW )=566.368 E(ELEC)=-13347.061 |
| E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=39.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1999.480 E(kin)=6180.607 temperature=501.083 |
| Etotal =-8180.087 grad(E)=34.928 E(BOND)=1952.491 E(ANGL)=1495.829 |
| E(DIHE)=980.825 E(IMPR)=139.692 E(VDW )=578.541 E(ELEC)=-13369.567 |
| E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=36.634 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.178 E(kin)=41.179 temperature=3.338 |
| Etotal =67.032 grad(E)=0.282 E(BOND)=44.254 E(ANGL)=32.085 |
| E(DIHE)=4.901 E(IMPR)=7.979 E(VDW )=27.580 E(ELEC)=40.926 |
| E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=5.230 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 800 steps -----------------------------
| E(kin)+E(total)=-1631.224 E(kin)=6174.418 temperature=500.581 |
| Etotal =-7805.642 grad(E)=35.424 E(BOND)=1991.444 E(ANGL)=1513.518 |
| E(DIHE)=1017.749 E(IMPR)=138.333 E(VDW )=681.610 E(ELEC)=-13193.928 |
| E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=40.496 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 800 steps -----------------------
| E(kin)+E(total)=309.115 E(kin)=48.185 temperature=3.907 |
| Etotal =312.097 grad(E)=0.495 E(BOND)=59.086 E(ANGL)=38.270 |
| E(DIHE)=53.617 E(IMPR)=11.292 E(VDW )=100.009 E(ELEC)=213.451 |
| E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=6.667 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 451259 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 452184 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 453038 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 453833 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 850 at 3.40000 ps --------------------------------
| E(kin)+E(total)=-2048.918 E(kin)=6143.836 temperature=498.102 |
| Etotal =-8192.754 grad(E)=34.936 E(BOND)=1919.164 E(ANGL)=1540.390 |
| E(DIHE)=978.011 E(IMPR)=158.923 E(VDW )=669.948 E(ELEC)=-13499.118 |
| E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=32.667 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2089.237 E(kin)=6162.060 temperature=499.579 |
| Etotal =-8251.297 grad(E)=34.834 E(BOND)=1951.205 E(ANGL)=1461.508 |
| E(DIHE)=969.921 E(IMPR)=137.300 E(VDW )=614.265 E(ELEC)=-13432.950 |
| E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=42.670 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.425 E(kin)=36.185 temperature=2.934 |
| Etotal =44.779 grad(E)=0.174 E(BOND)=38.225 E(ANGL)=27.531 |
| E(DIHE)=10.458 E(IMPR)=9.309 E(VDW )=47.498 E(ELEC)=50.919 |
| E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=6.446 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 850 steps -----------------------------
| E(kin)+E(total)=-1658.166 E(kin)=6173.691 temperature=500.522 |
| Etotal =-7831.857 grad(E)=35.389 E(BOND)=1989.077 E(ANGL)=1510.458 |
| E(DIHE)=1014.936 E(IMPR)=138.272 E(VDW )=677.649 E(ELEC)=-13207.988 |
| E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=40.624 |
| 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 850 steps -----------------------
| E(kin)+E(total)=318.731 E(kin)=47.652 temperature=3.863 |
| Etotal =320.606 grad(E)=0.502 E(BOND)=58.834 E(ANGL)=39.658 |
| E(DIHE)=53.280 E(IMPR)=11.188 E(VDW )=98.981 E(ELEC)=214.935 |
| E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=6.674 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 454516 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 455267 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 455627 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 456448 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 900 at 3.60000 ps --------------------------------
| E(kin)+E(total)=-2158.149 E(kin)=6155.207 temperature=499.024 |
| Etotal =-8313.356 grad(E)=34.864 E(BOND)=1917.601 E(ANGL)=1495.861 |
| E(DIHE)=966.414 E(IMPR)=150.403 E(VDW )=603.271 E(ELEC)=-13482.972 |
| E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=33.769 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2118.415 E(kin)=6181.133 temperature=501.126 |
| Etotal =-8299.548 grad(E)=34.731 E(BOND)=1935.098 E(ANGL)=1478.411 |
| E(DIHE)=977.309 E(IMPR)=150.073 E(VDW )=633.857 E(ELEC)=-13516.768 |
| E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=37.203 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.132 E(kin)=33.191 temperature=2.691 |
| Etotal =46.469 grad(E)=0.189 E(BOND)=37.658 E(ANGL)=34.659 |
| E(DIHE)=4.110 E(IMPR)=5.531 E(VDW )=49.272 E(ELEC)=32.260 |
| E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=5.728 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 900 steps -----------------------------
| E(kin)+E(total)=-1683.735 E(kin)=6174.105 temperature=500.556 |
| Etotal =-7857.840 grad(E)=35.353 E(BOND)=1986.078 E(ANGL)=1508.678 |
| E(DIHE)=1012.845 E(IMPR)=138.927 E(VDW )=675.216 E(ELEC)=-13225.142 |
| E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=40.433 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 900 steps -----------------------
| E(kin)+E(total)=327.351 E(kin)=46.996 temperature=3.810 |
| Etotal =329.658 grad(E)=0.512 E(BOND)=59.167 E(ANGL)=40.075 |
| E(DIHE)=52.501 E(IMPR)=11.279 E(VDW )=97.409 E(ELEC)=220.660 |
| E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=6.671 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 457111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 457744 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 458392 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 458905 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 459716 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 950 at 3.80000 ps --------------------------------
| E(kin)+E(total)=-2167.665 E(kin)=6106.614 temperature=495.084 |
| Etotal =-8274.278 grad(E)=35.021 E(BOND)=1904.318 E(ANGL)=1456.164 |
| E(DIHE)=964.766 E(IMPR)=123.069 E(VDW )=592.639 E(ELEC)=-13370.176 |
| E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=48.437 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-2189.421 E(kin)=6167.408 temperature=500.013 |
| Etotal =-8356.829 grad(E)=34.612 E(BOND)=1921.979 E(ANGL)=1473.370 |
| E(DIHE)=961.174 E(IMPR)=134.582 E(VDW )=612.782 E(ELEC)=-13497.549 |
| E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=32.841 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.585 E(kin)=33.922 temperature=2.750 |
| Etotal =36.513 grad(E)=0.171 E(BOND)=39.520 E(ANGL)=32.019 |
| E(DIHE)=4.367 E(IMPR)=11.227 E(VDW )=27.732 E(ELEC)=63.915 |
| E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=6.297 |
| 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 950 steps -----------------------------
| E(kin)+E(total)=-1710.350 E(kin)=6173.752 temperature=500.527 |
| Etotal =-7884.102 grad(E)=35.314 E(BOND)=1982.704 E(ANGL)=1506.819 |
| E(DIHE)=1010.126 E(IMPR)=138.699 E(VDW )=671.930 E(ELEC)=-13239.480 |
| E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=40.034 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 950 steps -----------------------
| E(kin)+E(total)=338.070 E(kin)=46.424 temperature=3.764 |
| Etotal =339.765 grad(E)=0.527 E(BOND)=60.030 E(ANGL)=40.467 |
| E(DIHE)=52.396 E(IMPR)=11.318 E(VDW )=96.041 E(ELEC)=223.704 |
| E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=6.864 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 460415 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 460927 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 461419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 461546 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1000 at 4.00000 ps --------------------------------
| E(kin)+E(total)=-2149.976 E(kin)=6170.699 temperature=500.280 |
| Etotal =-8320.675 grad(E)=35.192 E(BOND)=1873.181 E(ANGL)=1526.683 |
| E(DIHE)=968.006 E(IMPR)=145.659 E(VDW )=656.986 E(ELEC)=-13533.662 |
| E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=38.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2175.562 E(kin)=6167.006 temperature=499.980 |
| Etotal =-8342.568 grad(E)=34.703 E(BOND)=1927.656 E(ANGL)=1435.815 |
| E(DIHE)=972.678 E(IMPR)=138.763 E(VDW )=636.862 E(ELEC)=-13495.132 |
| E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=35.609 |
| 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)=19.166 E(kin)=33.423 temperature=2.710 |
| Etotal =38.552 grad(E)=0.337 E(BOND)=49.385 E(ANGL)=37.789 |
| E(DIHE)=4.321 E(IMPR)=8.774 E(VDW )=51.867 E(ELEC)=63.536 |
| E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=8.997 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1000 steps -----------------------------
| E(kin)+E(total)=-1733.611 E(kin)=6173.415 temperature=500.500 |
| Etotal =-7907.026 grad(E)=35.283 E(BOND)=1979.952 E(ANGL)=1503.269 |
| E(DIHE)=1008.253 E(IMPR)=138.702 E(VDW )=670.177 E(ELEC)=-13252.262 |
| E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=39.813 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1000 steps -----------------------
| E(kin)+E(total)=344.783 E(kin)=45.885 temperature=3.720 |
| Etotal =346.015 grad(E)=0.536 E(BOND)=60.739 E(ANGL)=43.204 |
| E(DIHE)=51.727 E(IMPR)=11.205 E(VDW )=94.634 E(ELEC)=225.494 |
| E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=7.053 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 461786 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 462144 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 462559 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 462796 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 463440 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1050 at 4.20000 ps --------------------------------
| E(kin)+E(total)=-2182.752 E(kin)=6164.019 temperature=499.738 |
| Etotal =-8346.771 grad(E)=35.307 E(BOND)=1859.323 E(ANGL)=1548.546 |
| E(DIHE)=961.384 E(IMPR)=130.520 E(VDW )=527.619 E(ELEC)=-13413.531 |
| E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=34.872 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2185.311 E(kin)=6172.271 temperature=500.407 |
| Etotal =-8357.582 grad(E)=34.694 E(BOND)=1925.197 E(ANGL)=1466.263 |
| E(DIHE)=957.605 E(IMPR)=141.142 E(VDW )=560.641 E(ELEC)=-13455.440 |
| E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=40.519 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.135 E(kin)=48.716 temperature=3.950 |
| Etotal =54.449 grad(E)=0.401 E(BOND)=46.215 E(ANGL)=32.590 |
| E(DIHE)=5.134 E(IMPR)=5.676 E(VDW )=39.689 E(ELEC)=63.783 |
| E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=6.734 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1050 steps -----------------------------
| E(kin)+E(total)=-1755.120 E(kin)=6173.361 temperature=500.496 |
| Etotal =-7928.481 grad(E)=35.255 E(BOND)=1977.344 E(ANGL)=1501.507 |
| E(DIHE)=1005.841 E(IMPR)=138.818 E(VDW )=664.961 E(ELEC)=-13261.937 |
| E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=39.846 |
| 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 1050 steps -----------------------
| E(kin)+E(total)=350.016 E(kin)=46.025 temperature=3.731 |
| Etotal =351.245 grad(E)=0.545 E(BOND)=61.248 E(ANGL)=43.479 |
| E(DIHE)=51.632 E(IMPR)=11.017 E(VDW )=95.647 E(ELEC)=224.704 |
| E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=7.040 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 463709 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 464054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 464490 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 464765 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1100 at 4.40000 ps --------------------------------
| E(kin)+E(total)=-2140.278 E(kin)=6187.899 temperature=501.674 |
| Etotal =-8328.177 grad(E)=34.830 E(BOND)=1907.175 E(ANGL)=1535.735 |
| E(DIHE)=950.732 E(IMPR)=161.394 E(VDW )=557.720 E(ELEC)=-13480.918 |
| E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=36.991 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2173.910 E(kin)=6161.922 temperature=499.568 |
| Etotal =-8335.831 grad(E)=34.685 E(BOND)=1926.503 E(ANGL)=1478.234 |
| E(DIHE)=958.946 E(IMPR)=139.503 E(VDW )=518.574 E(ELEC)=-13400.107 |
| E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=35.891 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.479 E(kin)=48.163 temperature=3.905 |
| Etotal =55.631 grad(E)=0.517 E(BOND)=57.884 E(ANGL)=41.391 |
| E(DIHE)=4.924 E(IMPR)=8.887 E(VDW )=19.725 E(ELEC)=43.150 |
| E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=7.354 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1100 steps -----------------------------
| E(kin)+E(total)=-1774.156 E(kin)=6172.841 temperature=500.453 |
| Etotal =-7946.997 grad(E)=35.229 E(BOND)=1975.033 E(ANGL)=1500.449 |
| E(DIHE)=1003.710 E(IMPR)=138.849 E(VDW )=658.307 E(ELEC)=-13268.218 |
| E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=39.666 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1100 steps -----------------------
| E(kin)+E(total)=352.961 E(kin)=46.185 temperature=3.744 |
| Etotal =353.702 grad(E)=0.556 E(BOND)=62.010 E(ANGL)=43.656 |
| E(DIHE)=51.392 E(IMPR)=10.930 E(VDW )=98.387 E(ELEC)=221.608 |
| E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=7.102 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 465246 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 465611 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 465943 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 466406 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 466741 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1150 at 4.60000 ps --------------------------------
| E(kin)+E(total)=-2197.683 E(kin)=6114.872 temperature=495.754 |
| Etotal =-8312.555 grad(E)=34.866 E(BOND)=1983.206 E(ANGL)=1412.854 |
| E(DIHE)=964.208 E(IMPR)=145.228 E(VDW )=556.665 E(ELEC)=-13416.404 |
| E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=35.993 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2221.940 E(kin)=6173.154 temperature=500.479 |
| Etotal =-8395.094 grad(E)=34.618 E(BOND)=1924.345 E(ANGL)=1456.516 |
| E(DIHE)=961.275 E(IMPR)=148.372 E(VDW )=577.111 E(ELEC)=-13505.844 |
| E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=37.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.155 E(kin)=43.831 temperature=3.554 |
| Etotal =52.080 grad(E)=0.419 E(BOND)=53.647 E(ANGL)=40.621 |
| E(DIHE)=6.996 E(IMPR)=6.315 E(VDW )=18.983 E(ELEC)=56.383 |
| E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=5.283 |
| 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 1150 steps -----------------------------
| E(kin)+E(total)=-1793.625 E(kin)=6172.854 temperature=500.455 |
| Etotal =-7966.479 grad(E)=35.203 E(BOND)=1972.830 E(ANGL)=1498.539 |
| E(DIHE)=1001.865 E(IMPR)=139.263 E(VDW )=654.776 E(ELEC)=-13278.549 |
| E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=39.563 |
| 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 1150 steps -----------------------
| E(kin)+E(total)=357.161 E(kin)=46.086 temperature=3.736 |
| Etotal =357.958 grad(E)=0.565 E(BOND)=62.530 E(ANGL)=44.441 |
| E(DIHE)=51.023 E(IMPR)=10.944 E(VDW )=97.718 E(ELEC)=222.399 |
| E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=7.050 |
| 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 467033 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467610 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467838 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468015 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1200 at 4.80000 ps --------------------------------
| E(kin)+E(total)=-2226.496 E(kin)=6150.137 temperature=498.613 |
| Etotal =-8376.634 grad(E)=34.139 E(BOND)=1977.814 E(ANGL)=1378.690 |
| E(DIHE)=977.466 E(IMPR)=131.211 E(VDW )=539.261 E(ELEC)=-13421.295 |
| E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=34.018 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2221.641 E(kin)=6169.524 temperature=500.185 |
| Etotal =-8391.165 grad(E)=34.590 E(BOND)=1925.831 E(ANGL)=1462.676 |
| E(DIHE)=958.667 E(IMPR)=139.277 E(VDW )=556.319 E(ELEC)=-13474.669 |
| E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=34.737 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.384 E(kin)=57.172 temperature=4.635 |
| Etotal =62.688 grad(E)=0.594 E(BOND)=60.800 E(ANGL)=39.948 |
| E(DIHE)=9.060 E(IMPR)=6.321 E(VDW )=28.643 E(ELEC)=46.278 |
| E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=5.804 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1200 steps -----------------------------
| E(kin)+E(total)=-1811.459 E(kin)=6172.716 temperature=500.443 |
| Etotal =-7984.174 grad(E)=35.177 E(BOND)=1970.871 E(ANGL)=1497.045 |
| E(DIHE)=1000.065 E(IMPR)=139.264 E(VDW )=650.674 E(ELEC)=-13286.721 |
| E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=39.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1200 steps -----------------------
| E(kin)+E(total)=359.987 E(kin)=46.605 temperature=3.778 |
| Etotal =360.778 grad(E)=0.579 E(BOND)=63.161 E(ANGL)=44.839 |
| E(DIHE)=50.723 E(IMPR)=10.791 E(VDW )=97.838 E(ELEC)=221.417 |
| E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=7.068 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 468211 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468230 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468459 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468637 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1250 at 5.00000 ps --------------------------------
| E(kin)+E(total)=-2112.965 E(kin)=6172.025 temperature=500.387 |
| Etotal =-8284.990 grad(E)=34.320 E(BOND)=1947.060 E(ANGL)=1394.751 |
| E(DIHE)=972.548 E(IMPR)=147.114 E(VDW )=442.412 E(ELEC)=-13221.731 |
| E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=26.922 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2144.978 E(kin)=6154.510 temperature=498.967 |
| Etotal =-8299.488 grad(E)=34.738 E(BOND)=1928.247 E(ANGL)=1460.396 |
| E(DIHE)=968.658 E(IMPR)=142.117 E(VDW )=507.143 E(ELEC)=-13344.783 |
| E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=33.716 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.409 E(kin)=42.891 temperature=3.477 |
| Etotal =42.636 grad(E)=0.397 E(BOND)=50.366 E(ANGL)=38.167 |
| E(DIHE)=6.272 E(IMPR)=4.109 E(VDW )=40.523 E(ELEC)=70.195 |
| E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.035 |
| 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 1250 steps -----------------------------
| E(kin)+E(total)=-1824.800 E(kin)=6171.987 temperature=500.384 |
| Etotal =-7996.787 grad(E)=35.159 E(BOND)=1969.166 E(ANGL)=1495.579 |
| E(DIHE)=998.809 E(IMPR)=139.378 E(VDW )=644.933 E(ELEC)=-13289.044 |
| E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=39.136 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1250 steps -----------------------
| E(kin)+E(total)=358.746 E(kin)=46.599 temperature=3.778 |
| Etotal =358.950 grad(E)=0.580 E(BOND)=63.253 E(ANGL)=45.166 |
| E(DIHE)=50.093 E(IMPR)=10.620 E(VDW )=100.231 E(ELEC)=217.695 |
| E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=7.039 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 469124 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469426 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 469857 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470338 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 470593 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1300 at 5.20000 ps --------------------------------
| E(kin)+E(total)=-2119.393 E(kin)=6159.378 temperature=499.362 |
| Etotal =-8278.771 grad(E)=34.557 E(BOND)=1939.389 E(ANGL)=1510.174 |
| E(DIHE)=971.644 E(IMPR)=146.256 E(VDW )=452.603 E(ELEC)=-13339.294 |
| E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=36.430 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2145.011 E(kin)=6167.200 temperature=499.996 |
| Etotal =-8312.211 grad(E)=34.760 E(BOND)=1927.291 E(ANGL)=1448.656 |
| E(DIHE)=964.815 E(IMPR)=146.066 E(VDW )=534.086 E(ELEC)=-13378.753 |
| E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=40.166 |
| 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)=30.695 E(kin)=42.046 temperature=3.409 |
| Etotal =50.749 grad(E)=0.349 E(BOND)=48.341 E(ANGL)=41.378 |
| E(DIHE)=6.205 E(IMPR)=5.957 E(VDW )=66.206 E(ELEC)=95.722 |
| E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=4.235 |
| 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 1300 steps -----------------------------
| E(kin)+E(total)=-1837.116 E(kin)=6171.803 temperature=500.369 |
| Etotal =-8008.919 grad(E)=35.144 E(BOND)=1967.556 E(ANGL)=1493.774 |
| E(DIHE)=997.501 E(IMPR)=139.635 E(VDW )=640.669 E(ELEC)=-13292.494 |
| E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=39.176 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1300 steps -----------------------
| E(kin)+E(total)=357.179 E(kin)=46.441 temperature=3.765 |
| Etotal =357.306 grad(E)=0.578 E(BOND)=63.260 E(ANGL)=45.922 |
| E(DIHE)=49.569 E(IMPR)=10.558 E(VDW )=101.404 E(ELEC)=214.984 |
| E(HARM)=0.000 E(CDIH)=2.464 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 |
-------------------------------------------------------------------------------
NBONDS: found 470739 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471049 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471377 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471545 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1350 at 5.40000 ps --------------------------------
| E(kin)+E(total)=-2218.640 E(kin)=6163.962 temperature=499.734 |
| Etotal =-8382.602 grad(E)=34.673 E(BOND)=2010.620 E(ANGL)=1425.507 |
| E(DIHE)=960.119 E(IMPR)=140.463 E(VDW )=471.012 E(ELEC)=-13428.469 |
| E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=35.170 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2157.738 E(kin)=6181.022 temperature=501.117 |
| Etotal =-8338.760 grad(E)=34.832 E(BOND)=1942.984 E(ANGL)=1452.884 |
| E(DIHE)=969.183 E(IMPR)=137.934 E(VDW )=497.534 E(ELEC)=-13375.836 |
| E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=32.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.839 E(kin)=35.084 temperature=2.844 |
| Etotal =51.113 grad(E)=0.369 E(BOND)=59.481 E(ANGL)=41.672 |
| E(DIHE)=4.162 E(IMPR)=5.055 E(VDW )=34.086 E(ELEC)=51.380 |
| E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=4.265 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1350 steps -----------------------------
| E(kin)+E(total)=-1848.990 E(kin)=6172.145 temperature=500.397 |
| Etotal =-8021.135 grad(E)=35.133 E(BOND)=1966.646 E(ANGL)=1492.260 |
| E(DIHE)=996.452 E(IMPR)=139.572 E(VDW )=635.368 E(ELEC)=-13295.581 |
| E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=38.925 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1350 steps -----------------------
| E(kin)+E(total)=355.761 E(kin)=46.103 temperature=3.738 |
| Etotal =356.253 grad(E)=0.574 E(BOND)=63.294 E(ANGL)=46.418 |
| E(DIHE)=48.942 E(IMPR)=10.411 E(VDW )=103.323 E(ELEC)=211.783 |
| E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=6.992 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 471763 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471941 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472112 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472213 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472329 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1400 at 5.60000 ps --------------------------------
| E(kin)+E(total)=-2227.102 E(kin)=6134.617 temperature=497.355 |
| Etotal =-8361.719 grad(E)=34.661 E(BOND)=1968.596 E(ANGL)=1455.605 |
| E(DIHE)=961.203 E(IMPR)=159.478 E(VDW )=510.444 E(ELEC)=-13458.351 |
| E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=37.505 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2227.389 E(kin)=6167.546 temperature=500.024 |
| Etotal =-8394.935 grad(E)=34.672 E(BOND)=1926.492 E(ANGL)=1442.898 |
| E(DIHE)=956.698 E(IMPR)=146.211 E(VDW )=507.843 E(ELEC)=-13414.351 |
| E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=36.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.940 E(kin)=38.459 temperature=3.118 |
| Etotal =39.545 grad(E)=0.291 E(BOND)=58.376 E(ANGL)=38.924 |
| E(DIHE)=5.805 E(IMPR)=8.814 E(VDW )=27.817 E(ELEC)=56.604 |
| E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.882 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1400 steps -----------------------------
| E(kin)+E(total)=-1862.505 E(kin)=6171.980 temperature=500.384 |
| Etotal =-8034.485 grad(E)=35.116 E(BOND)=1965.212 E(ANGL)=1490.497 |
| E(DIHE)=995.033 E(IMPR)=139.809 E(VDW )=630.814 E(ELEC)=-13299.823 |
| E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=38.839 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1400 steps -----------------------
| E(kin)+E(total)=356.349 E(kin)=45.860 temperature=3.718 |
| Etotal =356.723 grad(E)=0.573 E(BOND)=63.564 E(ANGL)=47.071 |
| E(DIHE)=48.635 E(IMPR)=10.431 E(VDW )=104.317 E(ELEC)=209.405 |
| E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=6.902 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 472651 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472770 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472861 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473023 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1450 at 5.80000 ps --------------------------------
| E(kin)+E(total)=-2091.051 E(kin)=6098.215 temperature=494.403 |
| Etotal =-8189.266 grad(E)=35.363 E(BOND)=2004.094 E(ANGL)=1449.230 |
| E(DIHE)=977.840 E(IMPR)=160.768 E(VDW )=473.385 E(ELEC)=-13298.726 |
| E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=37.541 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2131.477 E(kin)=6150.234 temperature=498.621 |
| Etotal =-8281.711 grad(E)=34.854 E(BOND)=1936.622 E(ANGL)=1448.014 |
| E(DIHE)=979.661 E(IMPR)=162.813 E(VDW )=491.915 E(ELEC)=-13342.773 |
| E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=37.239 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.633 E(kin)=40.884 temperature=3.315 |
| Etotal =41.612 grad(E)=0.235 E(BOND)=44.431 E(ANGL)=22.622 |
| E(DIHE)=5.539 E(IMPR)=4.369 E(VDW )=27.360 E(ELEC)=42.711 |
| E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=3.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1450 steps -----------------------------
| E(kin)+E(total)=-1871.780 E(kin)=6171.231 temperature=500.323 |
| Etotal =-8043.010 grad(E)=35.107 E(BOND)=1964.226 E(ANGL)=1489.032 |
| E(DIHE)=994.503 E(IMPR)=140.603 E(VDW )=626.024 E(ELEC)=-13301.304 |
| E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=38.784 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1450 steps -----------------------
| E(kin)+E(total)=353.626 E(kin)=45.870 temperature=3.719 |
| Etotal =353.494 grad(E)=0.567 E(BOND)=63.216 E(ANGL)=47.086 |
| E(DIHE)=47.883 E(IMPR)=11.105 E(VDW )=105.712 E(ELEC)=206.065 |
| E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=6.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473255 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473437 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473541 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473725 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1500 at 6.00000 ps --------------------------------
| E(kin)+E(total)=-2213.140 E(kin)=6160.772 temperature=499.475 |
| Etotal =-8373.912 grad(E)=35.139 E(BOND)=2023.282 E(ANGL)=1410.864 |
| E(DIHE)=951.746 E(IMPR)=136.095 E(VDW )=521.453 E(ELEC)=-13469.684 |
| E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=45.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2154.781 E(kin)=6183.597 temperature=501.326 |
| Etotal =-8338.378 grad(E)=34.921 E(BOND)=1948.375 E(ANGL)=1444.787 |
| E(DIHE)=958.847 E(IMPR)=147.612 E(VDW )=540.036 E(ELEC)=-13419.072 |
| E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=36.967 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=54.298 E(kin)=33.977 temperature=2.755 |
| Etotal =59.968 grad(E)=0.270 E(BOND)=43.984 E(ANGL)=28.416 |
| E(DIHE)=9.973 E(IMPR)=5.437 E(VDW )=35.058 E(ELEC)=86.302 |
| E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=2.858 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1500 steps -----------------------------
| E(kin)+E(total)=-1881.213 E(kin)=6171.643 temperature=500.356 |
| Etotal =-8052.856 grad(E)=35.101 E(BOND)=1963.697 E(ANGL)=1487.557 |
| E(DIHE)=993.314 E(IMPR)=140.836 E(VDW )=623.158 E(ELEC)=-13305.229 |
| E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=38.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1500 steps -----------------------
| E(kin)+E(total)=351.514 E(kin)=45.577 temperature=3.695 |
| Etotal =351.744 grad(E)=0.560 E(BOND)=62.735 E(ANGL)=47.256 |
| E(DIHE)=47.546 E(IMPR)=11.036 E(VDW )=105.270 E(ELEC)=204.309 |
| E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=6.740 |
| 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 473749 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473528 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473489 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473646 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473643 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1550 at 6.20000 ps --------------------------------
| E(kin)+E(total)=-2148.903 E(kin)=6146.544 temperature=498.322 |
| Etotal =-8295.448 grad(E)=35.074 E(BOND)=1999.223 E(ANGL)=1397.994 |
| E(DIHE)=981.783 E(IMPR)=126.244 E(VDW )=532.763 E(ELEC)=-13368.978 |
| E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=29.860 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2218.644 E(kin)=6159.195 temperature=499.347 |
| Etotal =-8377.839 grad(E)=34.793 E(BOND)=1937.690 E(ANGL)=1434.320 |
| E(DIHE)=973.011 E(IMPR)=129.848 E(VDW )=520.014 E(ELEC)=-13420.847 |
| E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=43.868 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.431 E(kin)=35.394 temperature=2.869 |
| Etotal =52.395 grad(E)=0.274 E(BOND)=39.631 E(ANGL)=26.350 |
| E(DIHE)=10.690 E(IMPR)=4.745 E(VDW )=18.435 E(ELEC)=36.913 |
| E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=8.018 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1550 steps -----------------------------
| E(kin)+E(total)=-1892.098 E(kin)=6171.241 temperature=500.324 |
| Etotal =-8063.339 grad(E)=35.091 E(BOND)=1962.859 E(ANGL)=1485.840 |
| E(DIHE)=992.659 E(IMPR)=140.482 E(VDW )=619.831 E(ELEC)=-13308.959 |
| E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=38.889 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1550 steps -----------------------
| E(kin)+E(total)=350.945 E(kin)=45.338 temperature=3.676 |
| Etotal =350.882 grad(E)=0.556 E(BOND)=62.294 E(ANGL)=47.665 |
| E(DIHE)=46.949 E(IMPR)=11.061 E(VDW )=105.201 E(ELEC)=202.131 |
| E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=6.845 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473712 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473680 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473659 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473671 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1600 at 6.40000 ps --------------------------------
| E(kin)+E(total)=-2201.665 E(kin)=6116.081 temperature=495.852 |
| Etotal =-8317.747 grad(E)=34.875 E(BOND)=1975.335 E(ANGL)=1508.059 |
| E(DIHE)=954.844 E(IMPR)=146.612 E(VDW )=548.651 E(ELEC)=-13494.955 |
| E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=41.363 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2167.429 E(kin)=6172.960 temperature=500.463 |
| Etotal =-8340.388 grad(E)=34.870 E(BOND)=1946.214 E(ANGL)=1456.328 |
| E(DIHE)=967.662 E(IMPR)=136.658 E(VDW )=545.015 E(ELEC)=-13432.937 |
| E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=35.866 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.035 E(kin)=27.625 temperature=2.240 |
| Etotal =37.021 grad(E)=0.188 E(BOND)=36.044 E(ANGL)=34.495 |
| E(DIHE)=7.614 E(IMPR)=7.613 E(VDW )=23.637 E(ELEC)=36.755 |
| E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=5.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1600 steps -----------------------------
| E(kin)+E(total)=-1900.702 E(kin)=6171.295 temperature=500.328 |
| Etotal =-8071.997 grad(E)=35.084 E(BOND)=1962.338 E(ANGL)=1484.917 |
| E(DIHE)=991.878 E(IMPR)=140.362 E(VDW )=617.493 E(ELEC)=-13312.833 |
| E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=38.795 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1600 steps -----------------------
| E(kin)+E(total)=348.757 E(kin)=44.891 temperature=3.639 |
| Etotal =348.766 grad(E)=0.550 E(BOND)=61.711 E(ANGL)=47.587 |
| E(DIHE)=46.434 E(IMPR)=10.990 E(VDW )=104.443 E(ELEC)=200.219 |
| E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=6.822 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 473751 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473754 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473683 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473839 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474085 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1650 at 6.60000 ps --------------------------------
| E(kin)+E(total)=-2139.550 E(kin)=6244.057 temperature=506.227 |
| Etotal =-8383.607 grad(E)=34.633 E(BOND)=1910.967 E(ANGL)=1454.707 |
| E(DIHE)=983.233 E(IMPR)=142.650 E(VDW )=455.256 E(ELEC)=-13363.619 |
| E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=30.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2146.877 E(kin)=6162.395 temperature=499.607 |
| Etotal =-8309.272 grad(E)=34.858 E(BOND)=1946.659 E(ANGL)=1468.451 |
| E(DIHE)=974.082 E(IMPR)=145.098 E(VDW )=512.417 E(ELEC)=-13402.901 |
| E(HARM)=0.000 E(CDIH)=5.240 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.266 E(kin)=31.920 temperature=2.588 |
| Etotal =36.462 grad(E)=0.169 E(BOND)=35.335 E(ANGL)=26.708 |
| E(DIHE)=7.382 E(IMPR)=5.554 E(VDW )=43.276 E(ELEC)=57.137 |
| E(HARM)=0.000 E(CDIH)=1.851 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1650 steps -----------------------------
| E(kin)+E(total)=-1908.162 E(kin)=6171.025 temperature=500.306 |
| Etotal =-8079.187 grad(E)=35.077 E(BOND)=1961.863 E(ANGL)=1484.418 |
| E(DIHE)=991.339 E(IMPR)=140.506 E(VDW )=614.308 E(ELEC)=-13315.562 |
| E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=38.882 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1650 steps -----------------------
| E(kin)+E(total)=346.047 E(kin)=44.580 temperature=3.614 |
| Etotal =345.899 grad(E)=0.543 E(BOND)=61.138 E(ANGL)=47.175 |
| E(DIHE)=45.844 E(IMPR)=10.896 E(VDW )=104.685 E(ELEC)=198.016 |
| E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=6.858 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 474379 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474462 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474768 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475064 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1700 at 6.80000 ps --------------------------------
| E(kin)+E(total)=-2137.604 E(kin)=6086.346 temperature=493.441 |
| Etotal =-8223.951 grad(E)=34.782 E(BOND)=1935.810 E(ANGL)=1518.670 |
| E(DIHE)=965.978 E(IMPR)=147.724 E(VDW )=539.082 E(ELEC)=-13370.831 |
| E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=38.069 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2187.537 E(kin)=6162.126 temperature=499.585 |
| Etotal =-8349.664 grad(E)=34.808 E(BOND)=1940.335 E(ANGL)=1444.046 |
| E(DIHE)=961.626 E(IMPR)=138.168 E(VDW )=443.823 E(ELEC)=-13319.788 |
| E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=36.207 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.918 E(kin)=47.721 temperature=3.869 |
| Etotal =52.993 grad(E)=0.193 E(BOND)=32.940 E(ANGL)=32.811 |
| E(DIHE)=10.155 E(IMPR)=3.360 E(VDW )=42.994 E(ELEC)=37.517 |
| E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=5.343 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1700 steps -----------------------------
| E(kin)+E(total)=-1916.379 E(kin)=6170.763 temperature=500.285 |
| Etotal =-8087.142 grad(E)=35.069 E(BOND)=1961.230 E(ANGL)=1483.231 |
| E(DIHE)=990.465 E(IMPR)=140.437 E(VDW )=609.294 E(ELEC)=-13315.687 |
| E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=38.803 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1700 steps -----------------------
| E(kin)+E(total)=344.195 E(kin)=44.701 temperature=3.624 |
| Etotal =343.945 grad(E)=0.538 E(BOND)=60.606 E(ANGL)=47.310 |
| E(DIHE)=45.477 E(IMPR)=10.757 E(VDW )=107.335 E(ELEC)=195.190 |
| E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=6.833 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 475480 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475601 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475922 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476171 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1750 at 7.00000 ps --------------------------------
| E(kin)+E(total)=-2242.038 E(kin)=6195.136 temperature=502.261 |
| Etotal =-8437.175 grad(E)=35.001 E(BOND)=1954.196 E(ANGL)=1467.459 |
| E(DIHE)=952.511 E(IMPR)=153.173 E(VDW )=529.003 E(ELEC)=-13530.290 |
| E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=33.282 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2176.785 E(kin)=6184.967 temperature=501.437 |
| Etotal =-8361.752 grad(E)=34.869 E(BOND)=1942.080 E(ANGL)=1471.354 |
| E(DIHE)=957.168 E(IMPR)=149.062 E(VDW )=525.946 E(ELEC)=-13451.381 |
| E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=38.272 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=53.001 E(kin)=41.980 temperature=3.404 |
| Etotal =66.537 grad(E)=0.339 E(BOND)=37.512 E(ANGL)=32.630 |
| E(DIHE)=4.965 E(IMPR)=7.398 E(VDW )=26.145 E(ELEC)=59.564 |
| E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=3.000 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1750 steps -----------------------------
| E(kin)+E(total)=-1923.819 E(kin)=6171.169 temperature=500.318 |
| Etotal =-8094.988 grad(E)=35.064 E(BOND)=1960.683 E(ANGL)=1482.892 |
| E(DIHE)=989.513 E(IMPR)=140.683 E(VDW )=606.913 E(ELEC)=-13319.564 |
| E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=38.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1750 steps -----------------------
| E(kin)+E(total)=342.122 E(kin)=44.688 temperature=3.623 |
| Etotal =342.254 grad(E)=0.535 E(BOND)=60.154 E(ANGL)=46.996 |
| E(DIHE)=45.172 E(IMPR)=10.772 E(VDW )=106.789 E(ELEC)=193.966 |
| E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=6.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476266 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476351 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476172 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476429 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1800 at 7.20000 ps --------------------------------
| E(kin)+E(total)=-2253.371 E(kin)=6223.363 temperature=504.550 |
| Etotal =-8476.734 grad(E)=34.821 E(BOND)=1892.391 E(ANGL)=1456.383 |
| E(DIHE)=949.315 E(IMPR)=129.119 E(VDW )=526.842 E(ELEC)=-13461.619 |
| E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=25.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2287.608 E(kin)=6169.300 temperature=500.166 |
| Etotal =-8456.908 grad(E)=34.709 E(BOND)=1936.615 E(ANGL)=1433.164 |
| E(DIHE)=958.954 E(IMPR)=142.505 E(VDW )=568.019 E(ELEC)=-13532.177 |
| E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=30.611 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.563 E(kin)=39.044 temperature=3.165 |
| Etotal =42.705 grad(E)=0.408 E(BOND)=30.697 E(ANGL)=35.904 |
| E(DIHE)=8.734 E(IMPR)=7.407 E(VDW )=34.487 E(ELEC)=36.030 |
| E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=4.571 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1800 steps -----------------------------
| E(kin)+E(total)=-1933.924 E(kin)=6171.117 temperature=500.314 |
| Etotal =-8105.042 grad(E)=35.054 E(BOND)=1960.014 E(ANGL)=1481.510 |
| E(DIHE)=988.665 E(IMPR)=140.734 E(VDW )=605.832 E(ELEC)=-13325.470 |
| E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=38.561 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1800 steps -----------------------
| E(kin)+E(total)=342.608 E(kin)=44.542 temperature=3.611 |
| Etotal =342.742 grad(E)=0.535 E(BOND)=59.664 E(ANGL)=47.433 |
| E(DIHE)=44.846 E(IMPR)=10.697 E(VDW )=105.646 E(ELEC)=194.511 |
| E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=6.837 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476435 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476415 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476272 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476236 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476086 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1850 at 7.40000 ps --------------------------------
| E(kin)+E(total)=-2279.610 E(kin)=6194.354 temperature=502.198 |
| Etotal =-8473.964 grad(E)=34.627 E(BOND)=1861.852 E(ANGL)=1468.333 |
| E(DIHE)=959.014 E(IMPR)=133.347 E(VDW )=512.504 E(ELEC)=-13441.035 |
| E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=28.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2304.708 E(kin)=6169.984 temperature=500.222 |
| Etotal =-8474.692 grad(E)=34.656 E(BOND)=1926.228 E(ANGL)=1448.811 |
| E(DIHE)=959.315 E(IMPR)=139.693 E(VDW )=487.793 E(ELEC)=-13478.818 |
| E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=36.585 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.470 E(kin)=43.283 temperature=3.509 |
| Etotal =49.059 grad(E)=0.445 E(BOND)=36.690 E(ANGL)=43.328 |
| E(DIHE)=3.469 E(IMPR)=7.111 E(VDW )=14.883 E(ELEC)=25.645 |
| E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=4.279 |
| 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 1850 steps -----------------------------
| E(kin)+E(total)=-1943.945 E(kin)=6171.087 temperature=500.311 |
| Etotal =-8115.032 grad(E)=35.043 E(BOND)=1959.101 E(ANGL)=1480.627 |
| E(DIHE)=987.871 E(IMPR)=140.706 E(VDW )=602.642 E(ELEC)=-13329.614 |
| E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=38.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1850 steps -----------------------
| E(kin)+E(total)=343.279 E(kin)=44.509 temperature=3.608 |
| Etotal =343.446 grad(E)=0.536 E(BOND)=59.414 E(ANGL)=47.622 |
| E(DIHE)=44.495 E(IMPR)=10.617 E(VDW )=105.980 E(ELEC)=193.516 |
| E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=6.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476058 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476216 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476177 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476239 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1900 at 7.60000 ps --------------------------------
| E(kin)+E(total)=-2228.540 E(kin)=6144.410 temperature=498.149 |
| Etotal =-8372.950 grad(E)=34.396 E(BOND)=1896.023 E(ANGL)=1416.812 |
| E(DIHE)=978.536 E(IMPR)=140.057 E(VDW )=510.534 E(ELEC)=-13354.200 |
| E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=34.815 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2307.068 E(kin)=6158.592 temperature=499.298 |
| Etotal =-8465.660 grad(E)=34.603 E(BOND)=1925.810 E(ANGL)=1424.576 |
| E(DIHE)=971.613 E(IMPR)=128.929 E(VDW )=493.701 E(ELEC)=-13452.555 |
| E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=38.116 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.600 E(kin)=52.378 temperature=4.246 |
| Etotal =67.732 grad(E)=0.531 E(BOND)=30.838 E(ANGL)=51.600 |
| E(DIHE)=7.977 E(IMPR)=5.096 E(VDW )=28.136 E(ELEC)=45.281 |
| E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=5.171 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1900 steps -----------------------------
| E(kin)+E(total)=-1953.501 E(kin)=6170.758 temperature=500.285 |
| Etotal =-8124.259 grad(E)=35.031 E(BOND)=1958.225 E(ANGL)=1479.152 |
| E(DIHE)=987.443 E(IMPR)=140.396 E(VDW )=599.775 E(ELEC)=-13332.849 |
| E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=38.497 |
| 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 1900 steps -----------------------
| E(kin)+E(total)=343.719 E(kin)=44.778 temperature=3.630 |
| Etotal =343.689 grad(E)=0.541 E(BOND)=59.081 E(ANGL)=48.567 |
| E(DIHE)=44.001 E(IMPR)=10.677 E(VDW )=106.119 E(ELEC)=192.104 |
| E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=6.751 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476259 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476257 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476129 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476330 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1950 at 7.80000 ps --------------------------------
| E(kin)+E(total)=-2207.317 E(kin)=6228.126 temperature=504.936 |
| Etotal =-8435.443 grad(E)=34.370 E(BOND)=1876.754 E(ANGL)=1396.917 |
| E(DIHE)=955.278 E(IMPR)=145.568 E(VDW )=464.430 E(ELEC)=-13328.156 |
| E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=49.136 |
| 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)=-2212.129 E(kin)=6167.204 temperature=499.997 |
| Etotal =-8379.334 grad(E)=34.759 E(BOND)=1930.300 E(ANGL)=1439.613 |
| E(DIHE)=951.116 E(IMPR)=136.492 E(VDW )=437.006 E(ELEC)=-13319.752 |
| E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=41.761 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.443 E(kin)=39.021 temperature=3.164 |
| Etotal =41.771 grad(E)=0.423 E(BOND)=31.303 E(ANGL)=39.117 |
| E(DIHE)=9.355 E(IMPR)=9.976 E(VDW )=39.871 E(ELEC)=60.317 |
| E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=7.517 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1950 steps -----------------------------
| E(kin)+E(total)=-1960.133 E(kin)=6170.667 temperature=500.277 |
| Etotal =-8130.799 grad(E)=35.024 E(BOND)=1957.509 E(ANGL)=1478.138 |
| E(DIHE)=986.512 E(IMPR)=140.296 E(VDW )=595.602 E(ELEC)=-13332.514 |
| E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=38.581 |
| 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 1950 steps -----------------------
| E(kin)+E(total)=341.742 E(kin)=44.644 temperature=3.619 |
| Etotal =341.707 grad(E)=0.540 E(BOND)=58.700 E(ANGL)=48.750 |
| E(DIHE)=43.837 E(IMPR)=10.678 E(VDW )=108.051 E(ELEC)=189.882 |
| E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=6.791 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476383 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476211 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476421 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476804 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476978 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 2000 at 8.00000 ps --------------------------------
| E(kin)+E(total)=-2125.954 E(kin)=6189.676 temperature=501.818 |
| Etotal =-8315.630 grad(E)=34.314 E(BOND)=1892.785 E(ANGL)=1400.202 |
| E(DIHE)=942.288 E(IMPR)=146.051 E(VDW )=499.663 E(ELEC)=-13242.936 |
| E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=40.684 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2202.543 E(kin)=6155.665 temperature=499.061 |
| Etotal =-8358.208 grad(E)=34.717 E(BOND)=1931.789 E(ANGL)=1443.864 |
| E(DIHE)=949.512 E(IMPR)=141.850 E(VDW )=538.344 E(ELEC)=-13403.994 |
| E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=35.668 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.581 E(kin)=39.448 temperature=3.198 |
| Etotal =56.864 grad(E)=0.266 E(BOND)=39.923 E(ANGL)=28.396 |
| E(DIHE)=5.762 E(IMPR)=3.659 E(VDW )=36.657 E(ELEC)=49.640 |
| E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=5.691 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 2000 steps -----------------------------
| E(kin)+E(total)=-1966.193 E(kin)=6170.292 temperature=500.247 |
| Etotal =-8136.485 grad(E)=35.017 E(BOND)=1956.866 E(ANGL)=1477.281 |
| E(DIHE)=985.587 E(IMPR)=140.335 E(VDW )=594.170 E(ELEC)=-13334.301 |
| E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=38.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 2000 steps -----------------------
| E(kin)+E(total)=339.601 E(kin)=44.583 temperature=3.614 |
| Etotal =339.390 grad(E)=0.537 E(BOND)=58.442 E(ANGL)=48.641 |
| E(DIHE)=43.679 E(IMPR)=10.562 E(VDW )=107.223 E(ELEC)=187.990 |
| E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=6.781 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4138
SELRPN: 0 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.02765 -0.01167 0.03590
ang. mom. [amu A/ps] : 254832.73247-176532.80587-101791.42361
kin. ener. [Kcal/mol] : 0.54134
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 8911 exclusions, 2702 interactions(1-4) and 6209 GB exclusions
NBONDS: found 476978 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)=-1433.733 E(kin)=6189.902 temperature=501.837 |
| Etotal =-7623.635 grad(E)=33.928 E(BOND)=1865.836 E(ANGL)=1432.534 |
| E(DIHE)=1570.480 E(IMPR)=204.472 E(VDW )=499.663 E(ELEC)=-13242.936 |
| E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=40.684 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 476718 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476517 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476142 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476045 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1480.522 E(kin)=6225.262 temperature=504.703 |
| Etotal =-7705.784 grad(E)=33.887 E(BOND)=1896.313 E(ANGL)=1434.621 |
| E(DIHE)=1500.595 E(IMPR)=177.928 E(VDW )=513.437 E(ELEC)=-13289.321 |
| E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=53.849 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1454.061 E(kin)=6173.064 temperature=500.472 |
| Etotal =-7627.126 grad(E)=34.477 E(BOND)=1910.646 E(ANGL)=1472.956 |
| E(DIHE)=1522.266 E(IMPR)=181.158 E(VDW )=517.432 E(ELEC)=-13276.859 |
| E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=40.188 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.366 E(kin)=47.965 temperature=3.889 |
| Etotal =55.408 grad(E)=0.478 E(BOND)=39.560 E(ANGL)=40.864 |
| E(DIHE)=18.355 E(IMPR)=7.367 E(VDW )=11.762 E(ELEC)=23.548 |
| E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=10.533 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 475711 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475658 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475476 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475182 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1573.343 E(kin)=6196.331 temperature=502.358 |
| Etotal =-7769.673 grad(E)=33.726 E(BOND)=1884.779 E(ANGL)=1436.857 |
| E(DIHE)=1507.458 E(IMPR)=171.964 E(VDW )=403.291 E(ELEC)=-13214.745 |
| E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=39.049 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1508.752 E(kin)=6178.643 temperature=500.924 |
| Etotal =-7687.395 grad(E)=34.424 E(BOND)=1907.907 E(ANGL)=1477.899 |
| E(DIHE)=1508.207 E(IMPR)=169.519 E(VDW )=488.410 E(ELEC)=-13287.610 |
| E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=43.425 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.864 E(kin)=43.292 temperature=3.510 |
| Etotal =58.306 grad(E)=0.456 E(BOND)=41.788 E(ANGL)=38.426 |
| E(DIHE)=8.135 E(IMPR)=3.910 E(VDW )=72.460 E(ELEC)=59.863 |
| E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=7.838 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1481.407 E(kin)=6175.854 temperature=500.698 |
| Etotal =-7657.260 grad(E)=34.450 E(BOND)=1909.277 E(ANGL)=1475.428 |
| E(DIHE)=1515.236 E(IMPR)=175.338 E(VDW )=502.921 E(ELEC)=-13282.235 |
| E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=41.806 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=41.592 E(kin)=45.773 temperature=3.711 |
| Etotal =64.365 grad(E)=0.468 E(BOND)=40.712 E(ANGL)=39.740 |
| E(DIHE)=15.841 E(IMPR)=8.285 E(VDW )=53.898 E(ELEC)=45.803 |
| E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=9.424 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 474927 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474833 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474837 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474779 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474441 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1523.181 E(kin)=6213.360 temperature=503.738 |
| Etotal =-7736.541 grad(E)=34.109 E(BOND)=1962.581 E(ANGL)=1446.473 |
| E(DIHE)=1495.333 E(IMPR)=166.924 E(VDW )=508.398 E(ELEC)=-13357.009 |
| E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=37.391 |
| 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)=-1515.484 E(kin)=6162.337 temperature=499.602 |
| Etotal =-7677.821 grad(E)=34.460 E(BOND)=1915.952 E(ANGL)=1453.062 |
| E(DIHE)=1503.459 E(IMPR)=174.127 E(VDW )=487.509 E(ELEC)=-13259.313 |
| E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=43.982 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.342 E(kin)=46.511 temperature=3.771 |
| Etotal =49.895 grad(E)=0.439 E(BOND)=37.993 E(ANGL)=32.079 |
| E(DIHE)=9.668 E(IMPR)=6.002 E(VDW )=39.140 E(ELEC)=45.157 |
| E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=8.673 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1492.766 E(kin)=6171.348 temperature=500.332 |
| Etotal =-7664.114 grad(E)=34.453 E(BOND)=1911.502 E(ANGL)=1467.973 |
| E(DIHE)=1511.311 E(IMPR)=174.935 E(VDW )=497.784 E(ELEC)=-13274.594 |
| E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=42.531 |
| 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 150 steps -----------------------
| E(kin)+E(total)=40.530 E(kin)=46.459 temperature=3.767 |
| Etotal =60.710 grad(E)=0.458 E(BOND)=39.951 E(ANGL)=38.821 |
| E(DIHE)=15.142 E(IMPR)=7.622 E(VDW )=50.001 E(ELEC)=46.852 |
| E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=9.237 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 474319 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473967 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473901 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473883 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1600.199 E(kin)=6218.687 temperature=504.170 |
| Etotal =-7818.886 grad(E)=33.903 E(BOND)=1878.315 E(ANGL)=1474.797 |
| E(DIHE)=1499.434 E(IMPR)=150.614 E(VDW )=465.595 E(ELEC)=-13336.125 |
| E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=39.747 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-1569.283 E(kin)=6177.655 temperature=500.844 |
| Etotal =-7746.938 grad(E)=34.290 E(BOND)=1895.996 E(ANGL)=1463.983 |
| E(DIHE)=1490.122 E(IMPR)=173.956 E(VDW )=466.624 E(ELEC)=-13287.507 |
| E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=44.465 |
| 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)=23.482 E(kin)=42.705 temperature=3.462 |
| Etotal =47.506 grad(E)=0.374 E(BOND)=40.747 E(ANGL)=29.633 |
| E(DIHE)=6.214 E(IMPR)=11.264 E(VDW )=24.498 E(ELEC)=26.681 |
| E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=5.314 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1511.895 E(kin)=6172.925 temperature=500.460 |
| Etotal =-7684.820 grad(E)=34.413 E(BOND)=1907.625 E(ANGL)=1466.975 |
| E(DIHE)=1506.014 E(IMPR)=174.690 E(VDW )=489.994 E(ELEC)=-13277.822 |
| E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=43.015 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=49.675 E(kin)=45.632 temperature=3.700 |
| Etotal =67.931 grad(E)=0.445 E(BOND)=40.709 E(ANGL)=36.780 |
| E(DIHE)=16.303 E(IMPR)=8.688 E(VDW )=46.980 E(ELEC)=43.076 |
| E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=8.471 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.00300 -0.03402 0.04465
ang. mom. [amu A/ps] :-169190.55168 82486.51019-120988.26011
kin. ener. [Kcal/mol] : 0.78119
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-1808.875 E(kin)=5940.333 temperature=481.603 |
| Etotal =-7749.208 grad(E)=33.498 E(BOND)=1850.292 E(ANGL)=1512.253 |
| E(DIHE)=1499.434 E(IMPR)=210.859 E(VDW )=465.595 E(ELEC)=-13336.125 |
| E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=39.747 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 473774 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473292 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473003 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472745 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2015.742 E(kin)=5890.408 temperature=477.556 |
| Etotal =-7906.149 grad(E)=33.940 E(BOND)=1902.667 E(ANGL)=1369.970 |
| E(DIHE)=1474.254 E(IMPR)=187.921 E(VDW )=378.281 E(ELEC)=-13263.381 |
| E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=38.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1942.003 E(kin)=5884.664 temperature=477.090 |
| Etotal =-7826.667 grad(E)=33.983 E(BOND)=1859.988 E(ANGL)=1435.099 |
| E(DIHE)=1482.448 E(IMPR)=198.458 E(VDW )=409.634 E(ELEC)=-13264.604 |
| E(HARM)=0.000 E(CDIH)=3.979 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=62.570 E(kin)=46.783 temperature=3.793 |
| Etotal =66.225 grad(E)=0.352 E(BOND)=46.928 E(ANGL)=39.843 |
| E(DIHE)=9.758 E(IMPR)=5.854 E(VDW )=17.565 E(ELEC)=26.864 |
| E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=4.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 472633 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472382 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472436 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472348 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1965.943 E(kin)=5964.155 temperature=483.535 |
| Etotal =-7930.097 grad(E)=33.743 E(BOND)=1812.138 E(ANGL)=1426.710 |
| E(DIHE)=1499.979 E(IMPR)=190.374 E(VDW )=429.650 E(ELEC)=-13327.058 |
| E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=34.406 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1996.446 E(kin)=5854.878 temperature=474.675 |
| Etotal =-7851.324 grad(E)=33.912 E(BOND)=1849.879 E(ANGL)=1407.982 |
| E(DIHE)=1497.478 E(IMPR)=187.333 E(VDW )=445.637 E(ELEC)=-13278.563 |
| E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=35.855 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.807 E(kin)=47.177 temperature=3.825 |
| Etotal =60.414 grad(E)=0.220 E(BOND)=43.607 E(ANGL)=32.890 |
| E(DIHE)=9.039 E(IMPR)=3.876 E(VDW )=37.485 E(ELEC)=33.444 |
| E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=5.462 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1969.224 E(kin)=5869.771 temperature=475.883 |
| Etotal =-7838.995 grad(E)=33.947 E(BOND)=1854.933 E(ANGL)=1421.541 |
| E(DIHE)=1489.963 E(IMPR)=192.896 E(VDW )=427.635 E(ELEC)=-13271.584 |
| E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=42.093 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=60.482 E(kin)=49.284 temperature=3.996 |
| Etotal =64.574 grad(E)=0.296 E(BOND)=45.579 E(ANGL)=38.967 |
| E(DIHE)=12.039 E(IMPR)=7.455 E(VDW )=34.364 E(ELEC)=31.125 |
| E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=8.052 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 472171 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471864 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471819 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2178.363 E(kin)=5844.202 temperature=473.810 |
| Etotal =-8022.565 grad(E)=34.018 E(BOND)=1838.857 E(ANGL)=1370.452 |
| E(DIHE)=1491.644 E(IMPR)=200.343 E(VDW )=494.398 E(ELEC)=-13464.415 |
| E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=43.407 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2094.871 E(kin)=5882.711 temperature=476.932 |
| Etotal =-7977.582 grad(E)=33.752 E(BOND)=1849.233 E(ANGL)=1396.361 |
| E(DIHE)=1498.697 E(IMPR)=192.538 E(VDW )=441.228 E(ELEC)=-13406.068 |
| E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=46.627 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=71.876 E(kin)=32.816 temperature=2.660 |
| Etotal =73.570 grad(E)=0.212 E(BOND)=29.064 E(ANGL)=28.747 |
| E(DIHE)=8.014 E(IMPR)=4.532 E(VDW )=23.682 E(ELEC)=50.780 |
| E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=10.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2011.107 E(kin)=5874.084 temperature=476.232 |
| Etotal =-7885.191 grad(E)=33.882 E(BOND)=1853.033 E(ANGL)=1413.147 |
| E(DIHE)=1492.874 E(IMPR)=192.777 E(VDW )=432.166 E(ELEC)=-13316.412 |
| E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=43.604 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=87.573 E(kin)=44.894 temperature=3.640 |
| Etotal =94.086 grad(E)=0.286 E(BOND)=40.912 E(ANGL)=37.797 |
| E(DIHE)=11.618 E(IMPR)=6.628 E(VDW )=31.863 E(ELEC)=74.327 |
| E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=9.287 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 471745 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472116 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472171 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472294 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2125.737 E(kin)=5875.169 temperature=476.320 |
| Etotal =-8000.906 grad(E)=33.789 E(BOND)=1804.661 E(ANGL)=1399.013 |
| E(DIHE)=1502.753 E(IMPR)=197.167 E(VDW )=499.202 E(ELEC)=-13449.874 |
| E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=43.340 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2141.560 E(kin)=5853.412 temperature=474.556 |
| Etotal =-7994.972 grad(E)=33.634 E(BOND)=1831.401 E(ANGL)=1402.828 |
| E(DIHE)=1493.388 E(IMPR)=201.778 E(VDW )=468.450 E(ELEC)=-13441.918 |
| E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=45.300 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.947 E(kin)=43.669 temperature=3.540 |
| Etotal =52.304 grad(E)=0.371 E(BOND)=36.426 E(ANGL)=27.745 |
| E(DIHE)=11.260 E(IMPR)=10.124 E(VDW )=37.965 E(ELEC)=52.296 |
| E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=6.445 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2043.720 E(kin)=5868.916 temperature=475.813 |
| Etotal =-7912.636 grad(E)=33.820 E(BOND)=1847.625 E(ANGL)=1410.568 |
| E(DIHE)=1493.003 E(IMPR)=195.027 E(VDW )=441.237 E(ELEC)=-13347.788 |
| E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=44.028 |
| 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 200 steps -----------------------
| E(kin)+E(total)=96.077 E(kin)=45.480 temperature=3.687 |
| Etotal =97.892 grad(E)=0.328 E(BOND)=40.924 E(ANGL)=35.831 |
| E(DIHE)=11.532 E(IMPR)=8.588 E(VDW )=36.995 E(ELEC)=88.207 |
| E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=8.695 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.02775 -0.00987 0.06851
ang. mom. [amu A/ps] : 912.11475 99883.20839 287668.40442
kin. ener. [Kcal/mol] : 1.37479
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-2396.717 E(kin)=5517.626 temperature=447.333 |
| Etotal =-7914.344 grad(E)=33.488 E(BOND)=1778.030 E(ANGL)=1433.339 |
| E(DIHE)=1502.753 E(IMPR)=276.034 E(VDW )=499.202 E(ELEC)=-13449.874 |
| E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=43.340 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 472360 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472767 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473038 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473385 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2614.740 E(kin)=5546.204 temperature=449.650 |
| Etotal =-8160.944 grad(E)=33.129 E(BOND)=1773.790 E(ANGL)=1318.712 |
| E(DIHE)=1497.467 E(IMPR)=225.390 E(VDW )=492.955 E(ELEC)=-13528.648 |
| E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=49.769 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2552.942 E(kin)=5577.881 temperature=452.218 |
| Etotal =-8130.823 grad(E)=32.803 E(BOND)=1738.436 E(ANGL)=1363.999 |
| E(DIHE)=1501.119 E(IMPR)=233.714 E(VDW )=435.357 E(ELEC)=-13447.842 |
| E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=40.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=57.508 E(kin)=47.162 temperature=3.824 |
| Etotal =47.761 grad(E)=0.209 E(BOND)=20.800 E(ANGL)=32.982 |
| E(DIHE)=6.904 E(IMPR)=14.978 E(VDW )=59.061 E(ELEC)=60.219 |
| E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=8.795 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 473739 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474379 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474787 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475030 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2711.698 E(kin)=5607.300 temperature=454.603 |
| Etotal =-8318.997 grad(E)=32.704 E(BOND)=1695.834 E(ANGL)=1346.155 |
| E(DIHE)=1503.260 E(IMPR)=183.937 E(VDW )=516.112 E(ELEC)=-13604.490 |
| E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=37.781 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2652.440 E(kin)=5564.251 temperature=451.113 |
| Etotal =-8216.691 grad(E)=32.672 E(BOND)=1728.668 E(ANGL)=1330.614 |
| E(DIHE)=1494.157 E(IMPR)=202.057 E(VDW )=504.366 E(ELEC)=-13526.315 |
| E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=46.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.462 E(kin)=43.768 temperature=3.548 |
| Etotal =56.319 grad(E)=0.280 E(BOND)=33.050 E(ANGL)=21.366 |
| E(DIHE)=5.772 E(IMPR)=7.027 E(VDW )=23.452 E(ELEC)=58.475 |
| E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=5.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2602.691 E(kin)=5571.066 temperature=451.666 |
| Etotal =-8173.757 grad(E)=32.738 E(BOND)=1733.552 E(ANGL)=1347.307 |
| E(DIHE)=1497.638 E(IMPR)=217.886 E(VDW )=469.862 E(ELEC)=-13487.079 |
| E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=43.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=68.231 E(kin)=46.004 temperature=3.730 |
| Etotal =67.600 grad(E)=0.256 E(BOND)=28.041 E(ANGL)=32.416 |
| E(DIHE)=7.253 E(IMPR)=19.683 E(VDW )=56.654 E(ELEC)=71.150 |
| E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=7.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 475404 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 475844 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476217 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 476486 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2811.211 E(kin)=5531.978 temperature=448.497 |
| Etotal =-8343.189 grad(E)=32.880 E(BOND)=1745.299 E(ANGL)=1326.925 |
| E(DIHE)=1502.465 E(IMPR)=183.653 E(VDW )=503.299 E(ELEC)=-13665.466 |
| E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=55.205 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2766.493 E(kin)=5561.127 temperature=450.860 |
| Etotal =-8327.620 grad(E)=32.541 E(BOND)=1717.694 E(ANGL)=1340.492 |
| E(DIHE)=1502.014 E(IMPR)=195.522 E(VDW )=507.015 E(ELEC)=-13638.953 |
| E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=44.671 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.563 E(kin)=33.769 temperature=2.738 |
| Etotal =42.982 grad(E)=0.203 E(BOND)=26.970 E(ANGL)=20.445 |
| E(DIHE)=7.487 E(IMPR)=8.539 E(VDW )=23.184 E(ELEC)=33.194 |
| E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=7.379 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2657.292 E(kin)=5567.753 temperature=451.397 |
| Etotal =-8225.045 grad(E)=32.672 E(BOND)=1728.266 E(ANGL)=1345.035 |
| E(DIHE)=1499.097 E(IMPR)=210.431 E(VDW )=482.246 E(ELEC)=-13537.703 |
| E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=43.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=96.634 E(kin)=42.579 temperature=3.452 |
| Etotal =94.463 grad(E)=0.257 E(BOND)=28.680 E(ANGL)=29.158 |
| E(DIHE)=7.617 E(IMPR)=19.842 E(VDW )=51.241 E(ELEC)=94.170 |
| E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=7.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 477013 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 477547 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478291 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479099 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479422 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2854.277 E(kin)=5528.536 temperature=448.217 |
| Etotal =-8382.813 grad(E)=32.247 E(BOND)=1702.661 E(ANGL)=1350.814 |
| E(DIHE)=1493.815 E(IMPR)=193.581 E(VDW )=719.127 E(ELEC)=-13875.263 |
| E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=28.391 |
| 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)=-2813.168 E(kin)=5554.097 temperature=450.290 |
| Etotal =-8367.265 grad(E)=32.464 E(BOND)=1717.908 E(ANGL)=1309.786 |
| E(DIHE)=1499.161 E(IMPR)=205.111 E(VDW )=587.167 E(ELEC)=-13732.883 |
| E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=42.449 |
| 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 50 steps -----------------------
| E(kin)+E(total)=22.705 E(kin)=35.233 temperature=2.856 |
| Etotal =41.628 grad(E)=0.296 E(BOND)=32.165 E(ANGL)=26.751 |
| E(DIHE)=8.285 E(IMPR)=12.178 E(VDW )=65.779 E(ELEC)=89.190 |
| E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=6.610 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2696.261 E(kin)=5564.339 temperature=451.120 |
| Etotal =-8260.600 grad(E)=32.620 E(BOND)=1725.677 E(ANGL)=1336.223 |
| E(DIHE)=1499.113 E(IMPR)=209.101 E(VDW )=508.476 E(ELEC)=-13586.498 |
| E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=43.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=108.112 E(kin)=41.292 temperature=3.348 |
| Etotal =104.490 grad(E)=0.282 E(BOND)=29.928 E(ANGL)=32.396 |
| E(DIHE)=7.789 E(IMPR)=18.376 E(VDW )=71.520 E(ELEC)=125.628 |
| E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=7.450 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.05154 -0.01061 0.01440
ang. mom. [amu A/ps] : -70435.26602 -86688.39498 21951.48674
kin. ener. [Kcal/mol] : 0.73585
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-3150.236 E(kin)=5145.658 temperature=417.176 |
| Etotal =-8295.893 grad(E)=31.992 E(BOND)=1678.301 E(ANGL)=1384.661 |
| E(DIHE)=1493.815 E(IMPR)=271.014 E(VDW )=719.127 E(ELEC)=-13875.263 |
| E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=28.391 |
| 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 479745 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479647 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479674 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 479890 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-3343.853 E(kin)=5219.943 temperature=423.199 |
| Etotal =-8563.796 grad(E)=31.554 E(BOND)=1702.046 E(ANGL)=1272.247 |
| E(DIHE)=1518.678 E(IMPR)=221.037 E(VDW )=563.505 E(ELEC)=-13891.521 |
| E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=41.936 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3239.825 E(kin)=5267.759 temperature=427.075 |
| Etotal =-8507.584 grad(E)=31.606 E(BOND)=1666.853 E(ANGL)=1295.515 |
| E(DIHE)=1496.428 E(IMPR)=240.359 E(VDW )=586.317 E(ELEC)=-13837.274 |
| E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=40.674 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=99.291 E(kin)=51.262 temperature=4.156 |
| Etotal =108.804 grad(E)=0.419 E(BOND)=38.561 E(ANGL)=38.296 |
| E(DIHE)=12.178 E(IMPR)=19.685 E(VDW )=73.016 E(ELEC)=29.770 |
| E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=5.423 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480176 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480124 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480195 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480283 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-3435.660 E(kin)=5326.049 temperature=431.801 |
| Etotal =-8761.709 grad(E)=30.803 E(BOND)=1647.186 E(ANGL)=1259.963 |
| E(DIHE)=1519.622 E(IMPR)=205.627 E(VDW )=630.548 E(ELEC)=-14082.030 |
| E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.784 |
| 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)=-3412.993 E(kin)=5254.885 temperature=426.032 |
| Etotal =-8667.878 grad(E)=31.338 E(BOND)=1655.391 E(ANGL)=1265.953 |
| E(DIHE)=1521.358 E(IMPR)=213.046 E(VDW )=588.872 E(ELEC)=-13964.147 |
| E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=47.087 |
| 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 50 steps -----------------------
| E(kin)+E(total)=33.605 E(kin)=40.557 temperature=3.288 |
| Etotal =47.453 grad(E)=0.441 E(BOND)=29.682 E(ANGL)=34.985 |
| E(DIHE)=8.457 E(IMPR)=7.298 E(VDW )=31.722 E(ELEC)=54.041 |
| E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=7.263 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-3326.409 E(kin)=5261.322 temperature=426.553 |
| Etotal =-8587.731 grad(E)=31.472 E(BOND)=1661.122 E(ANGL)=1280.734 |
| E(DIHE)=1508.893 E(IMPR)=226.703 E(VDW )=587.594 E(ELEC)=-13900.711 |
| E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=43.881 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=113.977 E(kin)=46.667 temperature=3.783 |
| Etotal =116.054 grad(E)=0.450 E(BOND)=34.883 E(ANGL)=39.545 |
| E(DIHE)=16.288 E(IMPR)=20.171 E(VDW )=56.307 E(ELEC)=76.991 |
| E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=7.167 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 480469 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480747 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480896 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480904 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3501.757 E(kin)=5274.767 temperature=427.644 |
| Etotal =-8776.524 grad(E)=30.880 E(BOND)=1606.996 E(ANGL)=1274.221 |
| E(DIHE)=1518.023 E(IMPR)=215.463 E(VDW )=637.863 E(ELEC)=-14083.780 |
| E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=50.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3505.432 E(kin)=5249.300 temperature=425.579 |
| Etotal =-8754.733 grad(E)=31.275 E(BOND)=1639.346 E(ANGL)=1281.410 |
| E(DIHE)=1514.042 E(IMPR)=217.720 E(VDW )=622.215 E(ELEC)=-14081.041 |
| E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=47.144 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.764 E(kin)=47.306 temperature=3.835 |
| Etotal =53.169 grad(E)=0.410 E(BOND)=27.665 E(ANGL)=31.990 |
| E(DIHE)=8.216 E(IMPR)=4.358 E(VDW )=12.809 E(ELEC)=30.433 |
| E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=4.564 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-3386.083 E(kin)=5257.315 temperature=426.229 |
| Etotal =-8643.398 grad(E)=31.406 E(BOND)=1653.863 E(ANGL)=1280.959 |
| E(DIHE)=1510.609 E(IMPR)=223.708 E(VDW )=599.135 E(ELEC)=-13960.821 |
| E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=44.968 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=127.409 E(kin)=47.222 temperature=3.828 |
| Etotal =126.961 grad(E)=0.447 E(BOND)=34.230 E(ANGL)=37.199 |
| E(DIHE)=14.327 E(IMPR)=17.191 E(VDW )=49.342 E(ELEC)=107.177 |
| E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=6.599 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 480922 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481309 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 481511 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3521.353 E(kin)=5243.277 temperature=425.091 |
| Etotal =-8764.630 grad(E)=31.037 E(BOND)=1649.711 E(ANGL)=1255.385 |
| E(DIHE)=1495.534 E(IMPR)=218.317 E(VDW )=606.837 E(ELEC)=-14028.695 |
| E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=33.272 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3536.123 E(kin)=5244.037 temperature=425.152 |
| Etotal =-8780.160 grad(E)=31.254 E(BOND)=1643.690 E(ANGL)=1284.563 |
| E(DIHE)=1506.148 E(IMPR)=210.580 E(VDW )=599.050 E(ELEC)=-14069.951 |
| E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=41.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.101 E(kin)=36.048 temperature=2.922 |
| Etotal =42.595 grad(E)=0.289 E(BOND)=27.311 E(ANGL)=27.992 |
| E(DIHE)=6.251 E(IMPR)=8.183 E(VDW )=19.426 E(ELEC)=50.559 |
| E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=6.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3423.593 E(kin)=5253.995 temperature=425.960 |
| Etotal =-8677.588 grad(E)=31.368 E(BOND)=1651.320 E(ANGL)=1281.860 |
| E(DIHE)=1509.494 E(IMPR)=220.426 E(VDW )=599.113 E(ELEC)=-13988.103 |
| E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=44.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=128.815 E(kin)=45.059 temperature=3.653 |
| Etotal =126.688 grad(E)=0.418 E(BOND)=32.934 E(ANGL)=35.159 |
| E(DIHE)=12.940 E(IMPR)=16.453 E(VDW )=43.822 E(ELEC)=107.179 |
| E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=6.816 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.01455 0.02733 0.08339
ang. mom. [amu A/ps] : 109964.09640 129582.77201 90761.12376
kin. ener. [Kcal/mol] : 1.95624
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-3684.908 E(kin)=4988.036 temperature=404.397 |
| Etotal =-8672.944 grad(E)=30.798 E(BOND)=1625.410 E(ANGL)=1284.045 |
| E(DIHE)=1495.534 E(IMPR)=305.644 E(VDW )=606.837 E(ELEC)=-14028.695 |
| E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=33.272 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 481870 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482160 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 483131 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4137.379 E(kin)=5019.181 temperature=406.922 |
| Etotal =-9156.560 grad(E)=30.019 E(BOND)=1538.352 E(ANGL)=1215.238 |
| E(DIHE)=1517.952 E(IMPR)=220.694 E(VDW )=592.566 E(ELEC)=-14291.875 |
| E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=45.663 |
| 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)=-3913.547 E(kin)=4990.786 temperature=404.620 |
| Etotal =-8904.333 grad(E)=30.814 E(BOND)=1611.434 E(ANGL)=1249.298 |
| E(DIHE)=1502.748 E(IMPR)=241.956 E(VDW )=596.475 E(ELEC)=-14151.414 |
| E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=42.125 |
| 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)=136.900 E(kin)=28.015 temperature=2.271 |
| Etotal =138.667 grad(E)=0.354 E(BOND)=31.775 E(ANGL)=37.967 |
| E(DIHE)=7.402 E(IMPR)=20.738 E(VDW )=20.724 E(ELEC)=107.656 |
| E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=7.577 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 483599 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484035 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484436 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4203.181 E(kin)=4968.811 temperature=402.839 |
| Etotal =-9171.992 grad(E)=30.181 E(BOND)=1618.719 E(ANGL)=1215.647 |
| E(DIHE)=1500.720 E(IMPR)=210.699 E(VDW )=632.992 E(ELEC)=-14399.283 |
| E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=43.808 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4159.185 E(kin)=4940.446 temperature=400.539 |
| Etotal =-9099.632 grad(E)=30.477 E(BOND)=1586.996 E(ANGL)=1203.924 |
| E(DIHE)=1510.693 E(IMPR)=228.626 E(VDW )=609.276 E(ELEC)=-14285.219 |
| E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=42.222 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.214 E(kin)=28.649 temperature=2.323 |
| Etotal =38.996 grad(E)=0.248 E(BOND)=29.684 E(ANGL)=25.477 |
| E(DIHE)=10.321 E(IMPR)=7.459 E(VDW )=31.336 E(ELEC)=56.223 |
| E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=3.733 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4036.366 E(kin)=4965.616 temperature=402.580 |
| Etotal =-9001.982 grad(E)=30.646 E(BOND)=1599.215 E(ANGL)=1226.611 |
| E(DIHE)=1506.720 E(IMPR)=235.291 E(VDW )=602.875 E(ELEC)=-14218.317 |
| E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=42.173 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=157.241 E(kin)=37.899 temperature=3.073 |
| Etotal =141.103 grad(E)=0.349 E(BOND)=33.086 E(ANGL)=39.497 |
| E(DIHE)=9.820 E(IMPR)=16.949 E(VDW )=27.325 E(ELEC)=108.864 |
| E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=5.973 |
| 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 485301 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485996 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 486486 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4330.944 E(kin)=4961.207 temperature=402.222 |
| Etotal =-9292.151 grad(E)=29.848 E(BOND)=1566.608 E(ANGL)=1173.436 |
| E(DIHE)=1516.898 E(IMPR)=231.355 E(VDW )=716.590 E(ELEC)=-14551.538 |
| E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=46.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4290.769 E(kin)=4948.896 temperature=401.224 |
| Etotal =-9239.665 grad(E)=30.285 E(BOND)=1576.711 E(ANGL)=1184.346 |
| E(DIHE)=1508.632 E(IMPR)=216.291 E(VDW )=692.682 E(ELEC)=-14467.943 |
| E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=45.455 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.988 E(kin)=34.378 temperature=2.787 |
| Etotal =48.715 grad(E)=0.344 E(BOND)=21.984 E(ANGL)=31.705 |
| E(DIHE)=7.689 E(IMPR)=7.001 E(VDW )=28.689 E(ELEC)=56.791 |
| E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=3.336 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4121.167 E(kin)=4960.043 temperature=402.128 |
| Etotal =-9081.210 grad(E)=30.526 E(BOND)=1591.714 E(ANGL)=1212.523 |
| E(DIHE)=1507.357 E(IMPR)=228.958 E(VDW )=632.811 E(ELEC)=-14301.526 |
| E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=43.267 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=177.596 E(kin)=37.598 temperature=3.048 |
| Etotal =163.151 grad(E)=0.387 E(BOND)=31.677 E(ANGL)=42.096 |
| E(DIHE)=9.209 E(IMPR)=16.973 E(VDW )=50.640 E(ELEC)=151.074 |
| E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=5.467 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 486972 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 487268 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 487593 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 488126 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4323.623 E(kin)=4955.850 temperature=401.788 |
| Etotal =-9279.473 grad(E)=30.032 E(BOND)=1610.089 E(ANGL)=1123.803 |
| E(DIHE)=1506.014 E(IMPR)=223.995 E(VDW )=660.342 E(ELEC)=-14439.870 |
| E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=33.091 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4340.963 E(kin)=4933.404 temperature=399.968 |
| Etotal =-9274.367 grad(E)=30.189 E(BOND)=1567.991 E(ANGL)=1186.792 |
| E(DIHE)=1510.708 E(IMPR)=223.110 E(VDW )=681.212 E(ELEC)=-14485.229 |
| E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=37.634 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.963 E(kin)=31.154 temperature=2.526 |
| Etotal =40.196 grad(E)=0.302 E(BOND)=22.054 E(ANGL)=28.992 |
| E(DIHE)=5.568 E(IMPR)=6.073 E(VDW )=18.054 E(ELEC)=41.862 |
| E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=6.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-4176.116 E(kin)=4953.383 temperature=401.588 |
| Etotal =-9129.499 grad(E)=30.442 E(BOND)=1585.783 E(ANGL)=1206.090 |
| E(DIHE)=1508.195 E(IMPR)=227.496 E(VDW )=644.911 E(ELEC)=-14347.451 |
| E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=41.859 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=181.370 E(kin)=37.893 temperature=3.072 |
| Etotal =165.419 grad(E)=0.395 E(BOND)=31.300 E(ANGL)=40.784 |
| E(DIHE)=8.571 E(IMPR)=15.221 E(VDW )=49.437 E(ELEC)=154.542 |
| E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=6.298 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.03641 -0.04291 -0.02886
ang. mom. [amu A/ps] : 30176.76095 61530.11525-182509.34819
kin. ener. [Kcal/mol] : 0.98898
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-4473.292 E(kin)=4709.275 temperature=381.797 |
| Etotal =-9182.567 grad(E)=29.898 E(BOND)=1588.068 E(ANGL)=1153.131 |
| E(DIHE)=1506.014 E(IMPR)=313.594 E(VDW )=660.342 E(ELEC)=-14439.870 |
| E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=33.091 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 488700 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 488876 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489221 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4916.776 E(kin)=4616.379 temperature=374.266 |
| Etotal =-9533.155 grad(E)=29.817 E(BOND)=1625.942 E(ANGL)=1140.896 |
| E(DIHE)=1495.283 E(IMPR)=230.614 E(VDW )=782.673 E(ELEC)=-14856.772 |
| E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=44.670 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4708.895 E(kin)=4679.200 temperature=379.359 |
| Etotal =-9388.095 grad(E)=30.094 E(BOND)=1568.313 E(ANGL)=1162.517 |
| E(DIHE)=1507.851 E(IMPR)=253.329 E(VDW )=705.571 E(ELEC)=-14630.904 |
| E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=42.089 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=132.394 E(kin)=38.465 temperature=3.118 |
| Etotal =129.688 grad(E)=0.390 E(BOND)=40.910 E(ANGL)=27.583 |
| E(DIHE)=8.444 E(IMPR)=21.099 E(VDW )=45.183 E(ELEC)=133.879 |
| E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=10.274 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 489410 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489645 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489640 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489726 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5116.567 E(kin)=4639.746 temperature=376.160 |
| Etotal =-9756.312 grad(E)=29.162 E(BOND)=1575.281 E(ANGL)=1117.236 |
| E(DIHE)=1496.578 E(IMPR)=239.554 E(VDW )=734.453 E(ELEC)=-14959.538 |
| E(HARM)=0.000 E(CDIH)=2.805 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)=-4977.994 E(kin)=4649.973 temperature=376.989 |
| Etotal =-9627.966 grad(E)=29.679 E(BOND)=1543.647 E(ANGL)=1145.688 |
| E(DIHE)=1502.927 E(IMPR)=225.783 E(VDW )=769.222 E(ELEC)=-14861.029 |
| E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=43.366 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=70.286 E(kin)=33.780 temperature=2.739 |
| Etotal =86.971 grad(E)=0.208 E(BOND)=32.629 E(ANGL)=26.537 |
| E(DIHE)=5.970 E(IMPR)=14.674 E(VDW )=27.848 E(ELEC)=54.144 |
| E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=3.318 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4843.444 E(kin)=4664.586 temperature=378.174 |
| Etotal =-9508.031 grad(E)=29.886 E(BOND)=1555.980 E(ANGL)=1154.103 |
| E(DIHE)=1505.389 E(IMPR)=239.556 E(VDW )=737.396 E(ELEC)=-14745.966 |
| E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=42.727 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=171.283 E(kin)=39.037 temperature=3.165 |
| Etotal =163.022 grad(E)=0.375 E(BOND)=39.003 E(ANGL)=28.343 |
| E(DIHE)=7.716 E(IMPR)=22.803 E(VDW )=49.208 E(ELEC)=153.840 |
| E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=7.661 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 490041 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 490377 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 490706 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 491062 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5149.348 E(kin)=4604.144 temperature=373.274 |
| Etotal =-9753.492 grad(E)=29.316 E(BOND)=1554.483 E(ANGL)=1117.335 |
| E(DIHE)=1512.992 E(IMPR)=208.877 E(VDW )=713.407 E(ELEC)=-14900.050 |
| E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=35.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5144.744 E(kin)=4628.722 temperature=375.266 |
| Etotal =-9773.466 grad(E)=29.435 E(BOND)=1522.034 E(ANGL)=1123.030 |
| E(DIHE)=1504.377 E(IMPR)=218.796 E(VDW )=738.355 E(ELEC)=-14925.111 |
| E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=42.038 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.501 E(kin)=34.729 temperature=2.816 |
| Etotal =35.213 grad(E)=0.298 E(BOND)=30.225 E(ANGL)=17.827 |
| E(DIHE)=7.846 E(IMPR)=12.074 E(VDW )=26.794 E(ELEC)=32.864 |
| E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=5.718 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4943.878 E(kin)=4652.632 temperature=377.205 |
| Etotal =-9596.509 grad(E)=29.736 E(BOND)=1544.665 E(ANGL)=1143.745 |
| E(DIHE)=1505.052 E(IMPR)=232.636 E(VDW )=737.716 E(ELEC)=-14805.681 |
| E(HARM)=0.000 E(CDIH)=2.861 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 150 steps -----------------------
| E(kin)+E(total)=199.530 E(kin)=41.277 temperature=3.346 |
| Etotal =183.814 grad(E)=0.411 E(BOND)=39.683 E(ANGL)=29.258 |
| E(DIHE)=7.774 E(IMPR)=22.159 E(VDW )=43.055 E(ELEC)=152.544 |
| E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=7.080 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 491416 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 491931 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 492201 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 492407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-5162.535 E(kin)=4589.093 temperature=372.054 |
| Etotal =-9751.629 grad(E)=29.552 E(BOND)=1517.827 E(ANGL)=1118.037 |
| E(DIHE)=1510.419 E(IMPR)=219.343 E(VDW )=777.714 E(ELEC)=-14935.787 |
| E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=37.552 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5148.202 E(kin)=4626.894 temperature=375.118 |
| Etotal =-9775.095 grad(E)=29.364 E(BOND)=1523.122 E(ANGL)=1126.916 |
| E(DIHE)=1507.078 E(IMPR)=219.647 E(VDW )=745.796 E(ELEC)=-14936.601 |
| E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=35.820 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.679 E(kin)=37.269 temperature=3.022 |
| Etotal =44.067 grad(E)=0.324 E(BOND)=32.478 E(ANGL)=25.434 |
| E(DIHE)=3.870 E(IMPR)=12.333 E(VDW )=17.795 E(ELEC)=43.173 |
| E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=4.227 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-4994.959 E(kin)=4646.197 temperature=376.683 |
| Etotal =-9641.156 grad(E)=29.643 E(BOND)=1539.279 E(ANGL)=1139.538 |
| E(DIHE)=1505.558 E(IMPR)=229.389 E(VDW )=739.736 E(ELEC)=-14838.411 |
| E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=40.828 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=194.589 E(kin)=41.824 temperature=3.391 |
| Etotal =178.343 grad(E)=0.423 E(BOND)=39.138 E(ANGL)=29.272 |
| E(DIHE)=7.060 E(IMPR)=20.926 E(VDW )=38.493 E(ELEC)=145.368 |
| E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=7.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.03195 0.01932 0.01015
ang. mom. [amu A/ps] :-135710.26669 49279.44462-409021.95373
kin. ener. [Kcal/mol] : 0.37016
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-5342.103 E(kin)=4312.376 temperature=349.619 |
| Etotal =-9654.478 grad(E)=29.491 E(BOND)=1497.524 E(ANGL)=1147.754 |
| E(DIHE)=1510.419 E(IMPR)=307.080 E(VDW )=777.714 E(ELEC)=-14935.787 |
| E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=37.552 |
| 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 492556 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 492691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 492778 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5695.607 E(kin)=4359.368 temperature=353.429 |
| Etotal =-10054.974 grad(E)=28.787 E(BOND)=1485.290 E(ANGL)=1068.307 |
| E(DIHE)=1504.124 E(IMPR)=224.026 E(VDW )=836.641 E(ELEC)=-15214.845 |
| E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=39.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5582.211 E(kin)=4361.502 temperature=353.602 |
| Etotal =-9943.713 grad(E)=29.039 E(BOND)=1490.770 E(ANGL)=1113.403 |
| E(DIHE)=1500.012 E(IMPR)=239.773 E(VDW )=763.249 E(ELEC)=-15096.096 |
| E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=42.468 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=121.248 E(kin)=41.144 temperature=3.336 |
| Etotal =100.488 grad(E)=0.302 E(BOND)=35.848 E(ANGL)=26.262 |
| E(DIHE)=8.227 E(IMPR)=22.513 E(VDW )=25.086 E(ELEC)=69.207 |
| E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=4.422 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 492972 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 492992 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 493414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 493791 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5750.866 E(kin)=4366.438 temperature=354.002 |
| Etotal =-10117.305 grad(E)=28.278 E(BOND)=1474.613 E(ANGL)=1034.681 |
| E(DIHE)=1510.755 E(IMPR)=227.776 E(VDW )=807.764 E(ELEC)=-15217.067 |
| E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=42.696 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5758.241 E(kin)=4323.418 temperature=350.514 |
| Etotal =-10081.659 grad(E)=28.740 E(BOND)=1480.111 E(ANGL)=1074.757 |
| E(DIHE)=1498.873 E(IMPR)=221.362 E(VDW )=834.205 E(ELEC)=-15242.287 |
| E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=48.664 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.169 E(kin)=33.072 temperature=2.681 |
| Etotal =34.087 grad(E)=0.325 E(BOND)=28.083 E(ANGL)=20.243 |
| E(DIHE)=10.597 E(IMPR)=8.731 E(VDW )=25.033 E(ELEC)=39.432 |
| E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=5.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5670.226 E(kin)=4342.460 temperature=352.058 |
| Etotal =-10012.686 grad(E)=28.890 E(BOND)=1485.440 E(ANGL)=1094.080 |
| E(DIHE)=1499.442 E(IMPR)=230.567 E(VDW )=798.727 E(ELEC)=-15169.191 |
| E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=45.566 |
| 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)=123.958 E(kin)=41.904 temperature=3.397 |
| Etotal =101.917 grad(E)=0.348 E(BOND)=32.638 E(ANGL)=30.383 |
| E(DIHE)=9.503 E(IMPR)=19.398 E(VDW )=43.436 E(ELEC)=92.277 |
| E(HARM)=0.000 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=5.680 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 494198 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 494730 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 495484 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5888.230 E(kin)=4360.856 temperature=353.550 |
| Etotal =-10249.087 grad(E)=28.130 E(BOND)=1443.998 E(ANGL)=1080.706 |
| E(DIHE)=1517.342 E(IMPR)=208.144 E(VDW )=804.405 E(ELEC)=-15349.050 |
| E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=44.707 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5828.964 E(kin)=4333.936 temperature=351.367 |
| Etotal =-10162.900 grad(E)=28.636 E(BOND)=1468.032 E(ANGL)=1094.289 |
| E(DIHE)=1513.183 E(IMPR)=212.803 E(VDW )=797.916 E(ELEC)=-15294.321 |
| E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=43.354 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.683 E(kin)=24.703 temperature=2.003 |
| Etotal =47.912 grad(E)=0.301 E(BOND)=30.340 E(ANGL)=24.061 |
| E(DIHE)=6.084 E(IMPR)=10.335 E(VDW )=14.253 E(ELEC)=46.415 |
| E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=3.371 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5723.139 E(kin)=4339.619 temperature=351.828 |
| Etotal =-10062.757 grad(E)=28.805 E(BOND)=1479.637 E(ANGL)=1094.150 |
| E(DIHE)=1504.023 E(IMPR)=224.646 E(VDW )=798.457 E(ELEC)=-15210.901 |
| E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=44.828 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=128.486 E(kin)=37.285 temperature=3.023 |
| Etotal =112.713 grad(E)=0.354 E(BOND)=32.930 E(ANGL)=28.432 |
| E(DIHE)=10.701 E(IMPR)=18.883 E(VDW )=36.409 E(ELEC)=99.369 |
| E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=5.137 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 495799 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 496073 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 496658 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 497374 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-5845.726 E(kin)=4338.237 temperature=351.716 |
| Etotal =-10183.963 grad(E)=28.611 E(BOND)=1466.369 E(ANGL)=1101.686 |
| E(DIHE)=1505.386 E(IMPR)=220.411 E(VDW )=880.502 E(ELEC)=-15400.863 |
| E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=40.883 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5877.797 E(kin)=4311.861 temperature=349.577 |
| Etotal =-10189.658 grad(E)=28.550 E(BOND)=1469.031 E(ANGL)=1081.841 |
| E(DIHE)=1509.401 E(IMPR)=232.357 E(VDW )=838.876 E(ELEC)=-15365.142 |
| E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=41.634 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.355 E(kin)=30.676 temperature=2.487 |
| Etotal =36.212 grad(E)=0.297 E(BOND)=31.447 E(ANGL)=23.218 |
| E(DIHE)=5.012 E(IMPR)=8.472 E(VDW )=23.345 E(ELEC)=36.148 |
| E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=7.679 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5761.803 E(kin)=4332.679 temperature=351.265 |
| Etotal =-10094.482 grad(E)=28.741 E(BOND)=1476.986 E(ANGL)=1091.072 |
| E(DIHE)=1505.367 E(IMPR)=226.574 E(VDW )=808.561 E(ELEC)=-15249.462 |
| E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=44.030 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=130.231 E(kin)=37.714 temperature=3.058 |
| Etotal =113.470 grad(E)=0.358 E(BOND)=32.888 E(ANGL)=27.739 |
| E(DIHE)=9.878 E(IMPR)=17.220 E(VDW )=37.905 E(ELEC)=110.422 |
| E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=6.037 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.03266 0.03203 0.04797
ang. mom. [amu A/ps] : 118374.27811 357.01402 3231.79639
kin. ener. [Kcal/mol] : 1.08638
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-6021.903 E(kin)=4063.919 temperature=329.476 |
| Etotal =-10085.822 grad(E)=28.656 E(BOND)=1447.786 E(ANGL)=1130.246 |
| E(DIHE)=1505.386 E(IMPR)=308.576 E(VDW )=880.502 E(ELEC)=-15400.863 |
| E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=40.883 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 497673 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 497764 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 497924 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-6430.454 E(kin)=4076.225 temperature=330.474 |
| Etotal =-10506.679 grad(E)=27.612 E(BOND)=1407.593 E(ANGL)=1036.725 |
| E(DIHE)=1529.132 E(IMPR)=202.670 E(VDW )=753.184 E(ELEC)=-15477.843 |
| E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=38.526 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6251.535 E(kin)=4059.810 temperature=329.143 |
| Etotal =-10311.346 grad(E)=27.990 E(BOND)=1430.901 E(ANGL)=1035.521 |
| E(DIHE)=1520.748 E(IMPR)=244.425 E(VDW )=763.932 E(ELEC)=-15356.142 |
| E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=46.511 |
| 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)=112.547 E(kin)=35.350 temperature=2.866 |
| Etotal =109.007 grad(E)=0.357 E(BOND)=32.000 E(ANGL)=27.487 |
| E(DIHE)=7.633 E(IMPR)=19.410 E(VDW )=33.040 E(ELEC)=44.736 |
| E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=5.570 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 498247 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498673 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 499243 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-6505.159 E(kin)=3988.344 temperature=323.349 |
| Etotal =-10493.503 grad(E)=27.617 E(BOND)=1438.074 E(ANGL)=974.411 |
| E(DIHE)=1518.992 E(IMPR)=240.493 E(VDW )=895.674 E(ELEC)=-15605.923 |
| E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=43.358 |
| 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)=-6503.484 E(kin)=4015.012 temperature=325.511 |
| Etotal =-10518.496 grad(E)=27.601 E(BOND)=1409.301 E(ANGL)=1012.310 |
| E(DIHE)=1518.605 E(IMPR)=221.083 E(VDW )=813.602 E(ELEC)=-15535.958 |
| E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=39.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.336 E(kin)=30.887 temperature=2.504 |
| Etotal =33.637 grad(E)=0.245 E(BOND)=29.667 E(ANGL)=21.361 |
| E(DIHE)=7.161 E(IMPR)=9.883 E(VDW )=47.659 E(ELEC)=50.223 |
| E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.366 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-6377.510 E(kin)=4037.411 temperature=327.327 |
| Etotal =-10414.921 grad(E)=27.795 E(BOND)=1420.101 E(ANGL)=1023.915 |
| E(DIHE)=1519.677 E(IMPR)=232.754 E(VDW )=788.767 E(ELEC)=-15446.050 |
| E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=43.241 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=150.166 E(kin)=40.044 temperature=3.247 |
| Etotal =131.281 grad(E)=0.363 E(BOND)=32.691 E(ANGL)=27.214 |
| E(DIHE)=7.478 E(IMPR)=19.324 E(VDW )=47.940 E(ELEC)=101.712 |
| E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=5.645 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 499732 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500169 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500656 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501322 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6657.190 E(kin)=4002.712 temperature=324.514 |
| Etotal =-10659.903 grad(E)=27.141 E(BOND)=1447.408 E(ANGL)=963.174 |
| E(DIHE)=1508.203 E(IMPR)=227.926 E(VDW )=1017.334 E(ELEC)=-15867.213 |
| E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=40.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6594.850 E(kin)=4027.378 temperature=326.513 |
| Etotal =-10622.228 grad(E)=27.428 E(BOND)=1404.296 E(ANGL)=1001.940 |
| E(DIHE)=1511.556 E(IMPR)=212.947 E(VDW )=922.206 E(ELEC)=-15722.709 |
| E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=45.944 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.783 E(kin)=27.328 temperature=2.216 |
| Etotal =44.880 grad(E)=0.284 E(BOND)=32.258 E(ANGL)=21.412 |
| E(DIHE)=4.944 E(IMPR)=10.321 E(VDW )=44.215 E(ELEC)=67.499 |
| E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=4.362 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-6449.957 E(kin)=4034.067 temperature=327.056 |
| Etotal =-10484.023 grad(E)=27.673 E(BOND)=1414.832 E(ANGL)=1016.590 |
| E(DIHE)=1516.970 E(IMPR)=226.152 E(VDW )=833.247 E(ELEC)=-15538.270 |
| E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=44.142 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=162.049 E(kin)=36.611 temperature=2.968 |
| Etotal =147.348 grad(E)=0.381 E(BOND)=33.389 E(ANGL)=27.457 |
| E(DIHE)=7.751 E(IMPR)=19.278 E(VDW )=78.363 E(ELEC)=159.451 |
| E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=5.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 501980 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502200 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502567 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-6663.335 E(kin)=3994.936 temperature=323.883 |
| Etotal =-10658.271 grad(E)=27.499 E(BOND)=1419.207 E(ANGL)=991.650 |
| E(DIHE)=1514.837 E(IMPR)=199.616 E(VDW )=949.396 E(ELEC)=-15782.639 |
| E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=47.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6663.584 E(kin)=4010.578 temperature=325.151 |
| Etotal =-10674.162 grad(E)=27.311 E(BOND)=1403.314 E(ANGL)=985.481 |
| E(DIHE)=1511.193 E(IMPR)=207.754 E(VDW )=969.160 E(ELEC)=-15804.116 |
| E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=50.181 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.001 E(kin)=31.186 temperature=2.528 |
| Etotal =36.371 grad(E)=0.295 E(BOND)=30.357 E(ANGL)=20.384 |
| E(DIHE)=3.702 E(IMPR)=10.544 E(VDW )=45.920 E(ELEC)=50.094 |
| E(HARM)=0.000 E(CDIH)=1.283 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 200 steps -----------------------------
| E(kin)+E(total)=-6503.363 E(kin)=4028.194 temperature=326.580 |
| Etotal =-10531.558 grad(E)=27.582 E(BOND)=1411.953 E(ANGL)=1008.813 |
| E(DIHE)=1515.526 E(IMPR)=221.552 E(VDW )=867.225 E(ELEC)=-15604.731 |
| E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=45.652 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=168.442 E(kin)=36.768 temperature=2.981 |
| Etotal =152.948 grad(E)=0.394 E(BOND)=33.036 E(ANGL)=29.167 |
| E(DIHE)=7.399 E(IMPR)=19.235 E(VDW )=92.716 E(ELEC)=181.513 |
| E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=5.918 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.03761 0.00512 0.01951
ang. mom. [amu A/ps] : 12232.41645 72997.98103-117653.04817
kin. ener. [Kcal/mol] : 0.45027
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-6864.918 E(kin)=3705.644 temperature=300.429 |
| Etotal =-10570.562 grad(E)=27.654 E(BOND)=1401.840 E(ANGL)=1018.413 |
| E(DIHE)=1514.837 E(IMPR)=277.930 E(VDW )=949.396 E(ELEC)=-15782.639 |
| E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=47.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 502666 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502403 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502209 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7182.826 E(kin)=3696.760 temperature=299.709 |
| Etotal =-10879.587 grad(E)=26.491 E(BOND)=1382.732 E(ANGL)=944.680 |
| E(DIHE)=1531.581 E(IMPR)=202.548 E(VDW )=878.992 E(ELEC)=-15856.903 |
| E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=34.796 |
| 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)=-7079.947 E(kin)=3738.223 temperature=303.071 |
| Etotal =-10818.170 grad(E)=27.013 E(BOND)=1370.243 E(ANGL)=962.506 |
| E(DIHE)=1523.425 E(IMPR)=217.726 E(VDW )=888.393 E(ELEC)=-15831.921 |
| E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=49.006 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=104.107 E(kin)=41.090 temperature=3.331 |
| Etotal =86.635 grad(E)=0.414 E(BOND)=34.009 E(ANGL)=25.933 |
| E(DIHE)=6.276 E(IMPR)=13.976 E(VDW )=17.722 E(ELEC)=42.296 |
| E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=6.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 502214 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502044 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502200 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502510 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7251.320 E(kin)=3742.867 temperature=303.447 |
| Etotal =-10994.187 grad(E)=26.080 E(BOND)=1336.923 E(ANGL)=932.140 |
| E(DIHE)=1524.507 E(IMPR)=214.342 E(VDW )=908.248 E(ELEC)=-15953.437 |
| E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=42.409 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7235.193 E(kin)=3709.434 temperature=300.737 |
| Etotal =-10944.628 grad(E)=26.742 E(BOND)=1350.343 E(ANGL)=954.121 |
| E(DIHE)=1522.455 E(IMPR)=207.625 E(VDW )=870.143 E(ELEC)=-15897.586 |
| E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=46.827 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.768 E(kin)=35.018 temperature=2.839 |
| Etotal =47.007 grad(E)=0.392 E(BOND)=21.102 E(ANGL)=22.724 |
| E(DIHE)=4.225 E(IMPR)=9.637 E(VDW )=14.827 E(ELEC)=41.578 |
| E(HARM)=0.000 E(CDIH)=0.674 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)=-7157.570 E(kin)=3723.829 temperature=301.904 |
| Etotal =-10881.399 grad(E)=26.877 E(BOND)=1360.293 E(ANGL)=958.314 |
| E(DIHE)=1522.940 E(IMPR)=212.676 E(VDW )=879.268 E(ELEC)=-15864.753 |
| E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=47.917 |
| 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 100 steps -----------------------
| E(kin)+E(total)=110.436 E(kin)=40.798 temperature=3.308 |
| Etotal =94.104 grad(E)=0.425 E(BOND)=29.999 E(ANGL)=24.739 |
| E(DIHE)=5.372 E(IMPR)=13.023 E(VDW )=18.714 E(ELEC)=53.262 |
| E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=5.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 502940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503236 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503544 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7301.031 E(kin)=3765.782 temperature=305.305 |
| Etotal =-11066.813 grad(E)=26.623 E(BOND)=1354.871 E(ANGL)=946.778 |
| E(DIHE)=1510.553 E(IMPR)=190.632 E(VDW )=919.070 E(ELEC)=-16037.764 |
| E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=46.927 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7242.961 E(kin)=3708.444 temperature=300.656 |
| Etotal =-10951.404 grad(E)=26.773 E(BOND)=1356.754 E(ANGL)=966.072 |
| E(DIHE)=1519.616 E(IMPR)=206.970 E(VDW )=913.027 E(ELEC)=-15960.757 |
| E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=44.803 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.546 E(kin)=30.511 temperature=2.474 |
| Etotal =44.008 grad(E)=0.354 E(BOND)=23.917 E(ANGL)=22.798 |
| E(DIHE)=4.533 E(IMPR)=12.738 E(VDW )=15.565 E(ELEC)=26.410 |
| E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=4.135 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7186.034 E(kin)=3718.700 temperature=301.488 |
| Etotal =-10904.734 grad(E)=26.843 E(BOND)=1359.113 E(ANGL)=960.900 |
| E(DIHE)=1521.832 E(IMPR)=210.774 E(VDW )=890.521 E(ELEC)=-15896.754 |
| E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=46.879 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=99.528 E(kin)=38.374 temperature=3.111 |
| Etotal =87.397 grad(E)=0.406 E(BOND)=28.168 E(ANGL)=24.385 |
| E(DIHE)=5.342 E(IMPR)=13.205 E(VDW )=23.822 E(ELEC)=64.590 |
| E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=5.619 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 504028 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504493 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505100 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505829 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7351.023 E(kin)=3679.849 temperature=298.338 |
| Etotal =-11030.872 grad(E)=26.853 E(BOND)=1372.366 E(ANGL)=986.625 |
| E(DIHE)=1515.296 E(IMPR)=200.005 E(VDW )=957.099 E(ELEC)=-16123.415 |
| E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=57.125 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7348.147 E(kin)=3704.831 temperature=300.363 |
| Etotal =-11052.979 grad(E)=26.594 E(BOND)=1347.730 E(ANGL)=937.794 |
| E(DIHE)=1512.130 E(IMPR)=210.213 E(VDW )=935.510 E(ELEC)=-16052.091 |
| E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=52.727 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.116 E(kin)=24.374 temperature=1.976 |
| Etotal =22.482 grad(E)=0.264 E(BOND)=28.923 E(ANGL)=20.996 |
| E(DIHE)=4.557 E(IMPR)=13.266 E(VDW )=10.374 E(ELEC)=27.453 |
| E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=6.623 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7226.562 E(kin)=3715.233 temperature=301.207 |
| Etotal =-10941.795 grad(E)=26.780 E(BOND)=1356.268 E(ANGL)=955.123 |
| E(DIHE)=1519.407 E(IMPR)=210.633 E(VDW )=901.768 E(ELEC)=-15935.589 |
| E(HARM)=0.000 E(CDIH)=2.253 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=111.277 E(kin)=35.903 temperature=2.911 |
| Etotal =99.878 grad(E)=0.391 E(BOND)=28.784 E(ANGL)=25.618 |
| E(DIHE)=6.652 E(IMPR)=13.223 E(VDW )=28.845 E(ELEC)=88.553 |
| E(HARM)=0.000 E(CDIH)=1.281 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.07002 0.02937 -0.04091
ang. mom. [amu A/ps] : 31782.78724-119983.26515-112569.19506
kin. ener. [Kcal/mol] : 1.83917
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-7587.576 E(kin)=3368.130 temperature=273.066 |
| Etotal =-10955.705 grad(E)=27.033 E(BOND)=1355.344 E(ANGL)=1016.129 |
| E(DIHE)=1515.296 E(IMPR)=262.689 E(VDW )=957.099 E(ELEC)=-16123.415 |
| E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=57.125 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 505771 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506154 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506528 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7921.730 E(kin)=3443.797 temperature=279.200 |
| Etotal =-11365.527 grad(E)=25.264 E(BOND)=1288.945 E(ANGL)=874.987 |
| E(DIHE)=1515.973 E(IMPR)=199.909 E(VDW )=987.889 E(ELEC)=-16275.284 |
| E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=41.212 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7788.372 E(kin)=3433.596 temperature=278.373 |
| Etotal =-11221.968 grad(E)=25.811 E(BOND)=1292.365 E(ANGL)=908.387 |
| E(DIHE)=1519.726 E(IMPR)=203.565 E(VDW )=958.564 E(ELEC)=-16157.647 |
| E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=51.482 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=92.848 E(kin)=33.431 temperature=2.710 |
| Etotal =83.120 grad(E)=0.418 E(BOND)=27.776 E(ANGL)=28.188 |
| E(DIHE)=5.795 E(IMPR)=12.451 E(VDW )=13.873 E(ELEC)=53.569 |
| E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=7.751 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 506644 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506912 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507355 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-8101.159 E(kin)=3365.103 temperature=272.821 |
| Etotal =-11466.262 grad(E)=25.292 E(BOND)=1321.939 E(ANGL)=851.525 |
| E(DIHE)=1527.475 E(IMPR)=206.228 E(VDW )=1025.771 E(ELEC)=-16459.733 |
| E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=56.400 |
| 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)=-7995.191 E(kin)=3412.394 temperature=276.655 |
| Etotal =-11407.585 grad(E)=25.417 E(BOND)=1273.072 E(ANGL)=875.628 |
| E(DIHE)=1526.482 E(IMPR)=199.752 E(VDW )=997.427 E(ELEC)=-16333.668 |
| E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=51.032 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.290 E(kin)=28.476 temperature=2.309 |
| Etotal =58.901 grad(E)=0.291 E(BOND)=24.467 E(ANGL)=24.988 |
| E(DIHE)=3.868 E(IMPR)=9.282 E(VDW )=26.297 E(ELEC)=76.714 |
| E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=3.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7891.782 E(kin)=3422.995 temperature=277.514 |
| Etotal =-11314.777 grad(E)=25.614 E(BOND)=1282.718 E(ANGL)=892.007 |
| E(DIHE)=1523.104 E(IMPR)=201.659 E(VDW )=977.996 E(ELEC)=-16245.658 |
| E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=51.257 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=126.788 E(kin)=32.812 temperature=2.660 |
| Etotal =117.484 grad(E)=0.411 E(BOND)=27.895 E(ANGL)=31.269 |
| E(DIHE)=5.974 E(IMPR)=11.146 E(VDW )=28.628 E(ELEC)=110.105 |
| E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=6.152 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 507998 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 508550 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509048 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8131.268 E(kin)=3376.991 temperature=273.784 |
| Etotal =-11508.259 grad(E)=25.553 E(BOND)=1297.800 E(ANGL)=890.660 |
| E(DIHE)=1522.828 E(IMPR)=181.949 E(VDW )=1003.624 E(ELEC)=-16454.893 |
| E(HARM)=0.000 E(CDIH)=1.082 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8107.000 E(kin)=3396.492 temperature=275.365 |
| Etotal =-11503.492 grad(E)=25.237 E(BOND)=1266.239 E(ANGL)=868.059 |
| E(DIHE)=1523.966 E(IMPR)=190.175 E(VDW )=1003.885 E(ELEC)=-16406.222 |
| E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=48.925 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.358 E(kin)=20.390 temperature=1.653 |
| Etotal =25.525 grad(E)=0.293 E(BOND)=22.461 E(ANGL)=22.403 |
| E(DIHE)=3.391 E(IMPR)=8.280 E(VDW )=29.365 E(ELEC)=48.562 |
| E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=4.664 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7963.521 E(kin)=3414.161 temperature=276.798 |
| Etotal =-11377.682 grad(E)=25.488 E(BOND)=1277.225 E(ANGL)=884.025 |
| E(DIHE)=1523.391 E(IMPR)=197.831 E(VDW )=986.625 E(ELEC)=-16299.179 |
| E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=50.480 |
| 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 150 steps -----------------------
| E(kin)+E(total)=145.124 E(kin)=31.819 temperature=2.580 |
| Etotal =131.655 grad(E)=0.416 E(BOND)=27.336 E(ANGL)=30.767 |
| E(DIHE)=5.272 E(IMPR)=11.618 E(VDW )=31.349 E(ELEC)=120.819 |
| E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=5.805 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 509570 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510360 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510945 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-8162.487 E(kin)=3384.139 temperature=274.364 |
| Etotal =-11546.626 grad(E)=25.548 E(BOND)=1238.277 E(ANGL)=869.943 |
| E(DIHE)=1504.983 E(IMPR)=203.511 E(VDW )=1062.479 E(ELEC)=-16477.693 |
| E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=49.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8150.228 E(kin)=3395.974 temperature=275.323 |
| Etotal =-11546.202 grad(E)=25.174 E(BOND)=1261.092 E(ANGL)=860.287 |
| E(DIHE)=1516.513 E(IMPR)=194.153 E(VDW )=1049.598 E(ELEC)=-16478.804 |
| E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=48.599 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.914 E(kin)=23.722 temperature=1.923 |
| Etotal =28.136 grad(E)=0.317 E(BOND)=26.183 E(ANGL)=23.378 |
| E(DIHE)=5.760 E(IMPR)=7.965 E(VDW )=17.433 E(ELEC)=38.241 |
| E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=3.328 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8010.198 E(kin)=3409.614 temperature=276.429 |
| Etotal =-11419.812 grad(E)=25.410 E(BOND)=1273.192 E(ANGL)=878.090 |
| E(DIHE)=1521.672 E(IMPR)=196.911 E(VDW )=1002.369 E(ELEC)=-16344.085 |
| E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=50.010 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=149.650 E(kin)=31.017 temperature=2.515 |
| Etotal =136.097 grad(E)=0.416 E(BOND)=27.940 E(ANGL)=30.858 |
| E(DIHE)=6.165 E(IMPR)=10.938 E(VDW )=39.454 E(ELEC)=131.770 |
| E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=5.358 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.01460 -0.02939 0.01778
ang. mom. [amu A/ps] : 77096.29926 -24188.49009 -44213.65377
kin. ener. [Kcal/mol] : 0.34446
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-8307.195 E(kin)=3164.432 temperature=256.551 |
| Etotal =-11471.627 grad(E)=25.932 E(BOND)=1223.955 E(ANGL)=895.075 |
| E(DIHE)=1504.983 E(IMPR)=267.699 E(VDW )=1062.479 E(ELEC)=-16477.693 |
| E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=49.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 511520 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511597 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511788 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-8688.822 E(kin)=3094.472 temperature=250.880 |
| Etotal =-11783.294 grad(E)=25.061 E(BOND)=1208.628 E(ANGL)=830.833 |
| E(DIHE)=1512.658 E(IMPR)=193.219 E(VDW )=1018.207 E(ELEC)=-16602.124 |
| E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=53.636 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8559.112 E(kin)=3129.073 temperature=253.685 |
| Etotal =-11688.185 grad(E)=25.350 E(BOND)=1230.227 E(ANGL)=870.936 |
| E(DIHE)=1512.361 E(IMPR)=190.789 E(VDW )=1022.549 E(ELEC)=-16567.716 |
| E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=50.613 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=111.545 E(kin)=35.195 temperature=2.853 |
| Etotal =88.537 grad(E)=0.282 E(BOND)=42.904 E(ANGL)=26.635 |
| E(DIHE)=3.087 E(IMPR)=18.137 E(VDW )=11.958 E(ELEC)=51.745 |
| E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=2.403 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 511968 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 512122 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 512637 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-8873.547 E(kin)=3099.364 temperature=251.276 |
| Etotal =-11972.911 grad(E)=24.681 E(BOND)=1203.878 E(ANGL)=810.125 |
| E(DIHE)=1504.422 E(IMPR)=176.042 E(VDW )=1169.090 E(ELEC)=-16893.531 |
| E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=54.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8791.623 E(kin)=3106.342 temperature=251.842 |
| Etotal =-11897.964 grad(E)=24.892 E(BOND)=1210.089 E(ANGL)=838.200 |
| E(DIHE)=1510.496 E(IMPR)=174.507 E(VDW )=1094.191 E(ELEC)=-16779.026 |
| E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=50.928 |
| 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)=58.440 E(kin)=16.717 temperature=1.355 |
| Etotal =55.743 grad(E)=0.153 E(BOND)=36.000 E(ANGL)=20.689 |
| E(DIHE)=3.975 E(IMPR)=6.211 E(VDW )=32.886 E(ELEC)=65.532 |
| E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=3.439 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8675.367 E(kin)=3117.707 temperature=252.763 |
| Etotal =-11793.075 grad(E)=25.121 E(BOND)=1220.158 E(ANGL)=854.568 |
| E(DIHE)=1511.429 E(IMPR)=182.648 E(VDW )=1058.370 E(ELEC)=-16673.371 |
| E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=50.771 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=146.438 E(kin)=29.804 temperature=2.416 |
| Etotal =128.354 grad(E)=0.322 E(BOND)=40.863 E(ANGL)=28.925 |
| E(DIHE)=3.679 E(IMPR)=15.813 E(VDW )=43.536 E(ELEC)=121.033 |
| E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.970 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 513039 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 513627 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 514180 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8902.002 E(kin)=3093.287 temperature=250.783 |
| Etotal =-11995.290 grad(E)=24.446 E(BOND)=1246.067 E(ANGL)=833.094 |
| E(DIHE)=1503.593 E(IMPR)=180.593 E(VDW )=1069.108 E(ELEC)=-16875.283 |
| E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=46.886 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8870.250 E(kin)=3086.822 temperature=250.259 |
| Etotal =-11957.072 grad(E)=24.719 E(BOND)=1207.620 E(ANGL)=835.333 |
| E(DIHE)=1503.796 E(IMPR)=178.511 E(VDW )=1101.271 E(ELEC)=-16837.253 |
| E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=51.878 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.076 E(kin)=19.170 temperature=1.554 |
| Etotal =24.308 grad(E)=0.099 E(BOND)=35.702 E(ANGL)=18.268 |
| E(DIHE)=2.874 E(IMPR)=8.631 E(VDW )=25.413 E(ELEC)=42.904 |
| E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=3.603 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-8740.328 E(kin)=3107.412 temperature=251.929 |
| Etotal =-11847.741 grad(E)=24.987 E(BOND)=1215.979 E(ANGL)=848.156 |
| E(DIHE)=1508.885 E(IMPR)=181.269 E(VDW )=1072.670 E(ELEC)=-16727.998 |
| E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=51.140 |
| 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 150 steps -----------------------
| E(kin)+E(total)=151.003 E(kin)=30.441 temperature=2.468 |
| Etotal =130.984 grad(E)=0.329 E(BOND)=39.661 E(ANGL)=27.408 |
| E(DIHE)=4.972 E(IMPR)=13.976 E(VDW )=43.450 E(ELEC)=127.859 |
| E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=3.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 515059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 515945 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 516652 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-8820.711 E(kin)=3102.681 temperature=251.545 |
| Etotal =-11923.392 grad(E)=24.730 E(BOND)=1256.244 E(ANGL)=823.709 |
| E(DIHE)=1521.056 E(IMPR)=182.988 E(VDW )=1102.370 E(ELEC)=-16861.618 |
| E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=49.914 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8856.429 E(kin)=3073.980 temperature=249.218 |
| Etotal =-11930.408 grad(E)=24.756 E(BOND)=1200.096 E(ANGL)=830.975 |
| E(DIHE)=1513.672 E(IMPR)=179.441 E(VDW )=1089.049 E(ELEC)=-16793.822 |
| E(HARM)=0.000 E(CDIH)=1.923 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.592 E(kin)=18.733 temperature=1.519 |
| Etotal =32.922 grad(E)=0.181 E(BOND)=34.650 E(ANGL)=20.104 |
| E(DIHE)=6.866 E(IMPR)=6.647 E(VDW )=13.608 E(ELEC)=37.700 |
| E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=4.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8769.353 E(kin)=3099.054 temperature=251.251 |
| Etotal =-11868.408 grad(E)=24.930 E(BOND)=1212.008 E(ANGL)=843.861 |
| E(DIHE)=1510.081 E(IMPR)=180.812 E(VDW )=1076.765 E(ELEC)=-16744.454 |
| E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=50.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=140.935 E(kin)=31.501 temperature=2.554 |
| Etotal =120.083 grad(E)=0.315 E(BOND)=39.079 E(ANGL)=26.829 |
| E(DIHE)=5.884 E(IMPR)=12.577 E(VDW )=38.891 E(ELEC)=115.882 |
| E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=3.743 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.00297 -0.02567 0.01033
ang. mom. [amu A/ps] :-122012.10438 70655.99812 -94761.95995
kin. ener. [Kcal/mol] : 0.19147
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-9128.396 E(kin)=2725.305 temperature=220.950 |
| Etotal =-11853.701 grad(E)=25.174 E(BOND)=1241.784 E(ANGL)=847.924 |
| E(DIHE)=1521.056 E(IMPR)=242.923 E(VDW )=1102.370 E(ELEC)=-16861.618 |
| E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=49.914 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 517460 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 517582 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-9451.643 E(kin)=2807.317 temperature=227.599 |
| Etotal =-12258.960 grad(E)=23.941 E(BOND)=1189.248 E(ANGL)=776.629 |
| E(DIHE)=1512.859 E(IMPR)=164.360 E(VDW )=1064.967 E(ELEC)=-17019.730 |
| E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=50.454 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9307.876 E(kin)=2816.634 temperature=228.354 |
| Etotal =-12124.510 grad(E)=23.927 E(BOND)=1152.618 E(ANGL)=784.060 |
| E(DIHE)=1516.705 E(IMPR)=178.726 E(VDW )=1075.614 E(ELEC)=-16884.357 |
| E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=49.835 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=98.759 E(kin)=27.449 temperature=2.225 |
| Etotal =94.826 grad(E)=0.374 E(BOND)=36.057 E(ANGL)=25.344 |
| E(DIHE)=6.984 E(IMPR)=13.628 E(VDW )=28.288 E(ELEC)=59.917 |
| E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=5.650 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 517999 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 518631 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 519285 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-9592.968 E(kin)=2778.477 temperature=225.261 |
| Etotal =-12371.445 grad(E)=23.362 E(BOND)=1167.709 E(ANGL)=748.304 |
| E(DIHE)=1513.760 E(IMPR)=169.308 E(VDW )=1209.954 E(ELEC)=-17233.803 |
| E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=52.177 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9538.496 E(kin)=2791.504 temperature=226.317 |
| Etotal =-12330.000 grad(E)=23.427 E(BOND)=1130.085 E(ANGL)=759.873 |
| E(DIHE)=1512.650 E(IMPR)=168.310 E(VDW )=1118.531 E(ELEC)=-17070.302 |
| E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=48.778 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.389 E(kin)=24.341 temperature=1.973 |
| Etotal =38.467 grad(E)=0.331 E(BOND)=36.511 E(ANGL)=21.523 |
| E(DIHE)=1.962 E(IMPR)=5.517 E(VDW )=48.905 E(ELEC)=78.401 |
| E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.841 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-9423.186 E(kin)=2804.069 temperature=227.336 |
| Etotal =-12227.255 grad(E)=23.677 E(BOND)=1141.351 E(ANGL)=771.966 |
| E(DIHE)=1514.677 E(IMPR)=173.518 E(VDW )=1097.073 E(ELEC)=-16977.329 |
| E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=49.306 |
| 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 100 steps -----------------------
| E(kin)+E(total)=137.111 E(kin)=28.825 temperature=2.337 |
| Etotal =125.668 grad(E)=0.433 E(BOND)=37.994 E(ANGL)=26.439 |
| E(DIHE)=5.516 E(IMPR)=11.628 E(VDW )=45.348 E(ELEC)=116.242 |
| E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=4.503 |
| 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 519898 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520540 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521411 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-9665.713 E(kin)=2783.290 temperature=225.651 |
| Etotal =-12449.003 grad(E)=22.941 E(BOND)=1134.472 E(ANGL)=724.272 |
| E(DIHE)=1519.555 E(IMPR)=168.270 E(VDW )=1158.910 E(ELEC)=-17218.262 |
| E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=60.244 |
| 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)=-9640.387 E(kin)=2783.988 temperature=225.708 |
| Etotal =-12424.376 grad(E)=23.187 E(BOND)=1122.002 E(ANGL)=743.802 |
| E(DIHE)=1515.819 E(IMPR)=171.147 E(VDW )=1195.493 E(ELEC)=-17232.393 |
| E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=57.370 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.699 E(kin)=20.367 temperature=1.651 |
| Etotal =28.380 grad(E)=0.319 E(BOND)=33.689 E(ANGL)=20.470 |
| E(DIHE)=2.483 E(IMPR)=8.459 E(VDW )=23.236 E(ELEC)=31.203 |
| E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=5.256 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-9495.586 E(kin)=2797.375 temperature=226.793 |
| Etotal =-12292.962 grad(E)=23.513 E(BOND)=1134.902 E(ANGL)=762.578 |
| E(DIHE)=1515.058 E(IMPR)=172.727 E(VDW )=1129.879 E(ELEC)=-17062.351 |
| E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=51.994 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=152.328 E(kin)=27.960 temperature=2.267 |
| Etotal =139.397 grad(E)=0.460 E(BOND)=37.734 E(ANGL)=27.963 |
| E(DIHE)=4.757 E(IMPR)=10.735 E(VDW )=60.856 E(ELEC)=154.240 |
| E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=6.097 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 522349 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 523289 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 524358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-9652.482 E(kin)=2795.177 temperature=226.615 |
| Etotal =-12447.659 grad(E)=23.183 E(BOND)=1164.771 E(ANGL)=710.766 |
| E(DIHE)=1514.881 E(IMPR)=168.952 E(VDW )=1194.194 E(ELEC)=-17249.589 |
| E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=47.778 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9648.135 E(kin)=2774.299 temperature=224.922 |
| Etotal =-12422.434 grad(E)=23.160 E(BOND)=1125.726 E(ANGL)=746.674 |
| E(DIHE)=1513.776 E(IMPR)=171.361 E(VDW )=1177.580 E(ELEC)=-17213.197 |
| E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=53.724 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.540 E(kin)=16.468 temperature=1.335 |
| Etotal =17.442 grad(E)=0.230 E(BOND)=30.277 E(ANGL)=21.044 |
| E(DIHE)=3.606 E(IMPR)=8.074 E(VDW )=15.548 E(ELEC)=34.222 |
| E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=6.908 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-9533.724 E(kin)=2791.606 temperature=226.325 |
| Etotal =-12325.330 grad(E)=23.425 E(BOND)=1132.608 E(ANGL)=758.602 |
| E(DIHE)=1514.737 E(IMPR)=172.386 E(VDW )=1141.805 E(ELEC)=-17100.062 |
| E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=52.427 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=147.595 E(kin)=27.459 temperature=2.226 |
| Etotal =133.390 grad(E)=0.442 E(BOND)=36.233 E(ANGL)=27.287 |
| E(DIHE)=4.531 E(IMPR)=10.153 E(VDW )=57.137 E(ELEC)=149.672 |
| E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=6.354 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.04666 0.03995 0.02762
ang. mom. [amu A/ps] : 29066.02128-115816.21939 -18734.01959
kin. ener. [Kcal/mol] : 1.12153
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-9948.191 E(kin)=2476.214 temperature=200.755 |
| Etotal =-12424.404 grad(E)=23.300 E(BOND)=1152.459 E(ANGL)=734.134 |
| E(DIHE)=1514.881 E(IMPR)=181.151 E(VDW )=1194.194 E(ELEC)=-17249.589 |
| E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=47.778 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 525421 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 525784 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10276.810 E(kin)=2498.459 temperature=202.559 |
| Etotal =-12775.269 grad(E)=22.294 E(BOND)=1127.660 E(ANGL)=676.536 |
| E(DIHE)=1518.776 E(IMPR)=170.569 E(VDW )=1224.978 E(ELEC)=-17556.944 |
| E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=60.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10134.164 E(kin)=2507.834 temperature=203.319 |
| Etotal =-12641.998 grad(E)=22.511 E(BOND)=1104.945 E(ANGL)=692.008 |
| E(DIHE)=1514.749 E(IMPR)=166.347 E(VDW )=1194.270 E(ELEC)=-17371.177 |
| E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=54.546 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=97.901 E(kin)=19.481 temperature=1.579 |
| Etotal =90.615 grad(E)=0.277 E(BOND)=33.648 E(ANGL)=21.147 |
| E(DIHE)=2.591 E(IMPR)=6.973 E(VDW )=14.507 E(ELEC)=88.505 |
| E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=5.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 526426 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 526911 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527472 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10444.843 E(kin)=2469.551 temperature=200.215 |
| Etotal =-12914.395 grad(E)=21.880 E(BOND)=1131.227 E(ANGL)=658.737 |
| E(DIHE)=1514.858 E(IMPR)=161.151 E(VDW )=1288.056 E(ELEC)=-17716.660 |
| E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=45.705 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10366.847 E(kin)=2486.638 temperature=201.600 |
| Etotal =-12853.485 grad(E)=21.955 E(BOND)=1091.892 E(ANGL)=667.018 |
| E(DIHE)=1517.245 E(IMPR)=159.678 E(VDW )=1275.983 E(ELEC)=-17619.998 |
| E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=52.329 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.149 E(kin)=16.728 temperature=1.356 |
| Etotal =42.449 grad(E)=0.169 E(BOND)=29.366 E(ANGL)=14.062 |
| E(DIHE)=2.690 E(IMPR)=5.563 E(VDW )=26.684 E(ELEC)=58.967 |
| E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=3.777 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10250.505 E(kin)=2497.236 temperature=202.460 |
| Etotal =-12747.741 grad(E)=22.233 E(BOND)=1098.418 E(ANGL)=679.513 |
| E(DIHE)=1515.997 E(IMPR)=163.013 E(VDW )=1235.127 E(ELEC)=-17495.587 |
| E(HARM)=0.000 E(CDIH)=2.341 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 100 steps -----------------------
| E(kin)+E(total)=138.471 E(kin)=21.024 temperature=1.704 |
| Etotal =127.233 grad(E)=0.360 E(BOND)=32.247 E(ANGL)=21.877 |
| E(DIHE)=2.921 E(IMPR)=7.135 E(VDW )=46.157 E(ELEC)=145.372 |
| E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=5.112 |
| 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 528051 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 528414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 528830 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10410.378 E(kin)=2493.032 temperature=202.119 |
| Etotal =-12903.410 grad(E)=21.824 E(BOND)=1112.466 E(ANGL)=653.143 |
| E(DIHE)=1516.326 E(IMPR)=150.368 E(VDW )=1275.779 E(ELEC)=-17663.958 |
| E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=50.714 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10434.761 E(kin)=2463.131 temperature=199.695 |
| Etotal =-12897.892 grad(E)=21.833 E(BOND)=1085.773 E(ANGL)=664.177 |
| E(DIHE)=1517.429 E(IMPR)=152.035 E(VDW )=1281.425 E(ELEC)=-17650.306 |
| E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=49.010 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.152 E(kin)=21.302 temperature=1.727 |
| Etotal =32.366 grad(E)=0.153 E(BOND)=29.494 E(ANGL)=12.837 |
| E(DIHE)=3.135 E(IMPR)=6.315 E(VDW )=7.382 E(ELEC)=28.072 |
| E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=2.441 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-10311.924 E(kin)=2485.868 temperature=201.538 |
| Etotal =-12797.791 grad(E)=22.100 E(BOND)=1094.203 E(ANGL)=674.401 |
| E(DIHE)=1516.474 E(IMPR)=159.353 E(VDW )=1250.559 E(ELEC)=-17547.160 |
| E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=51.961 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=143.371 E(kin)=26.540 temperature=2.152 |
| Etotal =127.088 grad(E)=0.360 E(BOND)=31.918 E(ANGL)=20.646 |
| E(DIHE)=3.069 E(IMPR)=8.603 E(VDW )=43.759 E(ELEC)=140.253 |
| E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=4.875 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 529271 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 529967 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 530356 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10475.145 E(kin)=2472.153 temperature=200.426 |
| Etotal =-12947.298 grad(E)=21.734 E(BOND)=1082.955 E(ANGL)=670.312 |
| E(DIHE)=1505.355 E(IMPR)=156.833 E(VDW )=1267.371 E(ELEC)=-17688.002 |
| E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=56.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10443.617 E(kin)=2474.230 temperature=200.594 |
| Etotal =-12917.847 grad(E)=21.844 E(BOND)=1081.946 E(ANGL)=659.387 |
| E(DIHE)=1510.509 E(IMPR)=157.979 E(VDW )=1297.401 E(ELEC)=-17678.247 |
| E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=51.072 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.757 E(kin)=13.429 temperature=1.089 |
| Etotal =27.103 grad(E)=0.134 E(BOND)=30.906 E(ANGL)=12.590 |
| E(DIHE)=4.397 E(IMPR)=7.334 E(VDW )=21.924 E(ELEC)=36.918 |
| E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=2.680 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10344.847 E(kin)=2482.958 temperature=201.302 |
| Etotal =-12827.805 grad(E)=22.036 E(BOND)=1091.139 E(ANGL)=670.647 |
| E(DIHE)=1514.983 E(IMPR)=159.010 E(VDW )=1262.270 E(ELEC)=-17579.932 |
| E(HARM)=0.000 E(CDIH)=2.339 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 200 steps -----------------------
| E(kin)+E(total)=137.147 E(kin)=24.470 temperature=1.984 |
| Etotal =122.473 grad(E)=0.338 E(BOND)=32.109 E(ANGL)=20.040 |
| E(DIHE)=4.309 E(IMPR)=8.325 E(VDW )=44.359 E(ELEC)=135.336 |
| E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=4.446 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.01663 -0.00969 0.01561
ang. mom. [amu A/ps] : -24828.32478 -52938.48641 24990.10196
kin. ener. [Kcal/mol] : 0.15178
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-10773.912 E(kin)=2157.114 temperature=174.885 |
| Etotal =-12931.026 grad(E)=21.801 E(BOND)=1070.820 E(ANGL)=692.295 |
| E(DIHE)=1505.355 E(IMPR)=163.257 E(VDW )=1267.371 E(ELEC)=-17688.002 |
| E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=56.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 530431 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 530641 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-11070.025 E(kin)=2145.790 temperature=173.967 |
| Etotal =-13215.815 grad(E)=20.919 E(BOND)=1051.386 E(ANGL)=620.540 |
| E(DIHE)=1512.858 E(IMPR)=145.803 E(VDW )=1336.729 E(ELEC)=-17934.850 |
| E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=51.141 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10957.464 E(kin)=2194.217 temperature=177.893 |
| Etotal =-13151.681 grad(E)=21.068 E(BOND)=1034.868 E(ANGL)=626.509 |
| E(DIHE)=1507.949 E(IMPR)=154.843 E(VDW )=1287.275 E(ELEC)=-17818.127 |
| E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=53.490 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=102.164 E(kin)=24.816 temperature=2.012 |
| Etotal =89.055 grad(E)=0.261 E(BOND)=20.510 E(ANGL)=16.857 |
| E(DIHE)=4.054 E(IMPR)=8.917 E(VDW )=30.687 E(ELEC)=92.147 |
| E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=3.174 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 530727 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531136 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-11121.053 E(kin)=2164.975 temperature=175.522 |
| Etotal =-13286.028 grad(E)=20.748 E(BOND)=1055.679 E(ANGL)=605.496 |
| E(DIHE)=1503.147 E(IMPR)=163.042 E(VDW )=1367.014 E(ELEC)=-18028.428 |
| E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=45.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11086.980 E(kin)=2165.387 temperature=175.555 |
| Etotal =-13252.367 grad(E)=20.777 E(BOND)=1031.261 E(ANGL)=616.706 |
| E(DIHE)=1506.759 E(IMPR)=153.778 E(VDW )=1343.269 E(ELEC)=-17954.825 |
| E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=49.423 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.359 E(kin)=13.574 temperature=1.100 |
| Etotal =25.601 grad(E)=0.112 E(BOND)=17.743 E(ANGL)=9.201 |
| E(DIHE)=4.024 E(IMPR)=6.289 E(VDW )=10.506 E(ELEC)=36.668 |
| E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=2.319 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-11022.222 E(kin)=2179.802 temperature=176.724 |
| Etotal =-13202.024 grad(E)=20.923 E(BOND)=1033.064 E(ANGL)=621.608 |
| E(DIHE)=1507.354 E(IMPR)=154.311 E(VDW )=1315.272 E(ELEC)=-17886.476 |
| E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=51.456 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=98.079 E(kin)=24.654 temperature=1.999 |
| Etotal =82.629 grad(E)=0.248 E(BOND)=19.261 E(ANGL)=14.437 |
| E(DIHE)=4.082 E(IMPR)=7.734 E(VDW )=36.192 E(ELEC)=97.925 |
| E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=3.444 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 531468 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531707 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 532141 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-11167.396 E(kin)=2173.821 temperature=176.239 |
| Etotal =-13341.217 grad(E)=20.734 E(BOND)=1021.795 E(ANGL)=599.881 |
| E(DIHE)=1507.130 E(IMPR)=152.375 E(VDW )=1280.099 E(ELEC)=-17963.503 |
| E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=58.735 |
| 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)=-11143.890 E(kin)=2164.511 temperature=175.484 |
| Etotal =-13308.400 grad(E)=20.617 E(BOND)=1022.772 E(ANGL)=606.952 |
| E(DIHE)=1506.000 E(IMPR)=147.313 E(VDW )=1343.067 E(ELEC)=-17988.972 |
| E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=52.693 |
| 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)=10.334 E(kin)=15.516 temperature=1.258 |
| Etotal =18.589 grad(E)=0.192 E(BOND)=17.384 E(ANGL)=12.118 |
| E(DIHE)=2.308 E(IMPR)=6.202 E(VDW )=24.778 E(ELEC)=22.973 |
| E(HARM)=0.000 E(CDIH)=0.976 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-11062.778 E(kin)=2174.705 temperature=176.311 |
| Etotal =-13237.483 grad(E)=20.821 E(BOND)=1029.634 E(ANGL)=616.723 |
| E(DIHE)=1506.903 E(IMPR)=151.978 E(VDW )=1324.537 E(ELEC)=-17920.641 |
| E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=51.869 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=98.682 E(kin)=23.182 temperature=1.879 |
| Etotal =84.744 grad(E)=0.272 E(BOND)=19.277 E(ANGL)=15.350 |
| E(DIHE)=3.646 E(IMPR)=7.973 E(VDW )=35.350 E(ELEC)=94.358 |
| E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=4.368 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 532533 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 532858 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-11166.606 E(kin)=2138.193 temperature=173.351 |
| Etotal =-13304.799 grad(E)=20.692 E(BOND)=1029.324 E(ANGL)=600.746 |
| E(DIHE)=1514.391 E(IMPR)=158.002 E(VDW )=1273.011 E(ELEC)=-17934.742 |
| E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=52.737 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11166.481 E(kin)=2157.763 temperature=174.937 |
| Etotal =-13324.245 grad(E)=20.534 E(BOND)=1018.564 E(ANGL)=602.183 |
| E(DIHE)=1508.244 E(IMPR)=147.021 E(VDW )=1257.234 E(ELEC)=-17911.751 |
| E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=51.959 |
| 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)=6.823 E(kin)=14.997 temperature=1.216 |
| Etotal =15.507 grad(E)=0.167 E(BOND)=19.276 E(ANGL)=11.431 |
| E(DIHE)=3.559 E(IMPR)=6.071 E(VDW )=12.629 E(ELEC)=22.680 |
| E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=3.057 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-11088.704 E(kin)=2170.469 temperature=175.967 |
| Etotal =-13259.173 grad(E)=20.749 E(BOND)=1026.866 E(ANGL)=613.088 |
| E(DIHE)=1507.238 E(IMPR)=150.739 E(VDW )=1307.711 E(ELEC)=-17918.419 |
| E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=51.891 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=96.601 E(kin)=22.652 temperature=1.836 |
| Etotal =82.811 grad(E)=0.279 E(BOND)=19.864 E(ANGL)=15.781 |
| E(DIHE)=3.671 E(IMPR)=7.843 E(VDW )=42.736 E(ELEC)=82.589 |
| E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=4.080 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.00656 0.02589 -0.03937
ang. mom. [amu A/ps] : -83887.89875 42946.97737 67649.28021
kin. ener. [Kcal/mol] : 0.55965
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-11428.822 E(kin)=1857.296 temperature=150.577 |
| Etotal =-13286.118 grad(E)=20.788 E(BOND)=1022.727 E(ANGL)=621.258 |
| E(DIHE)=1514.391 E(IMPR)=162.769 E(VDW )=1273.011 E(ELEC)=-17934.742 |
| E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=52.737 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 533315 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 533559 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 533662 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-11800.784 E(kin)=1860.799 temperature=150.861 |
| Etotal =-13661.583 grad(E)=19.192 E(BOND)=976.011 E(ANGL)=537.042 |
| E(DIHE)=1516.863 E(IMPR)=136.093 E(VDW )=1305.091 E(ELEC)=-18190.262 |
| E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=56.483 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11647.644 E(kin)=1895.239 temperature=153.654 |
| Etotal =-13542.884 grad(E)=19.640 E(BOND)=960.835 E(ANGL)=571.361 |
| E(DIHE)=1513.576 E(IMPR)=142.273 E(VDW )=1250.043 E(ELEC)=-18036.227 |
| E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=53.418 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=112.084 E(kin)=22.739 temperature=1.844 |
| Etotal =98.567 grad(E)=0.335 E(BOND)=19.230 E(ANGL)=21.870 |
| E(DIHE)=4.480 E(IMPR)=9.038 E(VDW )=18.726 E(ELEC)=68.034 |
| E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=5.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 534163 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 534652 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-11874.544 E(kin)=1855.859 temperature=150.461 |
| Etotal =-13730.403 grad(E)=19.000 E(BOND)=967.268 E(ANGL)=550.811 |
| E(DIHE)=1515.602 E(IMPR)=134.026 E(VDW )=1424.757 E(ELEC)=-18375.233 |
| E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=50.509 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11837.389 E(kin)=1859.024 temperature=150.717 |
| Etotal =-13696.412 grad(E)=19.195 E(BOND)=948.912 E(ANGL)=551.850 |
| E(DIHE)=1514.037 E(IMPR)=134.796 E(VDW )=1397.715 E(ELEC)=-18299.217 |
| E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=53.732 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.552 E(kin)=16.797 temperature=1.362 |
| Etotal =34.775 grad(E)=0.153 E(BOND)=11.261 E(ANGL)=11.333 |
| E(DIHE)=3.576 E(IMPR)=7.054 E(VDW )=38.121 E(ELEC)=66.281 |
| E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.362 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-11742.516 E(kin)=1877.132 temperature=152.186 |
| Etotal =-13619.648 grad(E)=19.418 E(BOND)=954.874 E(ANGL)=561.606 |
| E(DIHE)=1513.806 E(IMPR)=138.535 E(VDW )=1323.879 E(ELEC)=-18167.722 |
| E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=53.575 |
| 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 100 steps -----------------------
| E(kin)+E(total)=125.618 E(kin)=26.972 temperature=2.187 |
| Etotal =106.561 grad(E)=0.342 E(BOND)=16.848 E(ANGL)=19.964 |
| E(DIHE)=4.060 E(IMPR)=8.927 E(VDW )=79.710 E(ELEC)=147.655 |
| E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=4.404 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 535309 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536030 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-11899.960 E(kin)=1865.579 temperature=151.249 |
| Etotal =-13765.539 grad(E)=19.066 E(BOND)=967.208 E(ANGL)=541.009 |
| E(DIHE)=1507.385 E(IMPR)=141.081 E(VDW )=1426.720 E(ELEC)=-18409.959 |
| E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=58.827 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-11886.071 E(kin)=1853.581 temperature=150.276 |
| Etotal =-13739.653 grad(E)=19.086 E(BOND)=946.102 E(ANGL)=554.113 |
| E(DIHE)=1510.864 E(IMPR)=139.431 E(VDW )=1409.371 E(ELEC)=-18357.026 |
| E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=55.828 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.852 E(kin)=10.653 temperature=0.864 |
| Etotal =12.250 grad(E)=0.093 E(BOND)=11.236 E(ANGL)=9.442 |
| E(DIHE)=3.525 E(IMPR)=5.030 E(VDW )=12.019 E(ELEC)=19.540 |
| E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=1.784 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-11790.368 E(kin)=1869.282 temperature=151.549 |
| Etotal =-13659.650 grad(E)=19.307 E(BOND)=951.950 E(ANGL)=559.108 |
| E(DIHE)=1512.826 E(IMPR)=138.833 E(VDW )=1352.376 E(ELEC)=-18230.823 |
| E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=54.326 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=122.943 E(kin)=25.418 temperature=2.061 |
| Etotal =104.021 grad(E)=0.325 E(BOND)=15.761 E(ANGL)=17.547 |
| E(DIHE)=4.129 E(IMPR)=7.858 E(VDW )=76.865 E(ELEC)=150.417 |
| E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=3.888 |
| 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 536529 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 537059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 537612 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-11940.863 E(kin)=1859.892 temperature=150.788 |
| Etotal =-13800.755 grad(E)=18.770 E(BOND)=939.253 E(ANGL)=521.394 |
| E(DIHE)=1505.261 E(IMPR)=146.035 E(VDW )=1411.002 E(ELEC)=-18379.372 |
| E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=54.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11914.265 E(kin)=1855.035 temperature=150.394 |
| Etotal =-13769.300 grad(E)=19.007 E(BOND)=944.472 E(ANGL)=539.818 |
| E(DIHE)=1505.552 E(IMPR)=137.754 E(VDW )=1439.082 E(ELEC)=-18393.246 |
| E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=55.017 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.344 E(kin)=15.071 temperature=1.222 |
| Etotal =19.924 grad(E)=0.122 E(BOND)=14.596 E(ANGL)=9.765 |
| E(DIHE)=3.938 E(IMPR)=5.771 E(VDW )=11.975 E(ELEC)=14.849 |
| E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=4.469 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-11821.342 E(kin)=1865.720 temperature=151.260 |
| Etotal =-13687.062 grad(E)=19.232 E(BOND)=950.080 E(ANGL)=554.286 |
| E(DIHE)=1511.007 E(IMPR)=138.563 E(VDW )=1374.053 E(ELEC)=-18271.429 |
| E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=54.499 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=119.384 E(kin)=24.070 temperature=1.951 |
| Etotal =102.317 grad(E)=0.316 E(BOND)=15.813 E(ANGL)=18.014 |
| E(DIHE)=5.156 E(IMPR)=7.406 E(VDW )=76.659 E(ELEC)=148.225 |
| E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=4.052 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.00105 0.00108 0.00188
ang. mom. [amu A/ps] : 1202.62052 -87713.62481 -17937.17659
kin. ener. [Kcal/mol] : 0.00143
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-12241.104 E(kin)=1538.023 temperature=124.693 |
| Etotal =-13779.127 grad(E)=18.927 E(BOND)=939.253 E(ANGL)=539.336 |
| E(DIHE)=1505.261 E(IMPR)=149.721 E(VDW )=1411.002 E(ELEC)=-18379.372 |
| E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=54.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 537950 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 538007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-12546.062 E(kin)=1548.386 temperature=125.533 |
| Etotal =-14094.448 grad(E)=17.659 E(BOND)=920.032 E(ANGL)=487.206 |
| E(DIHE)=1514.587 E(IMPR)=121.685 E(VDW )=1477.368 E(ELEC)=-18667.299 |
| E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=50.671 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12416.277 E(kin)=1579.166 temperature=128.028 |
| Etotal =-13995.444 grad(E)=17.935 E(BOND)=894.433 E(ANGL)=492.781 |
| E(DIHE)=1512.566 E(IMPR)=131.372 E(VDW )=1423.453 E(ELEC)=-18501.499 |
| E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=49.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=98.150 E(kin)=17.402 temperature=1.411 |
| Etotal =89.384 grad(E)=0.320 E(BOND)=13.504 E(ANGL)=15.411 |
| E(DIHE)=3.926 E(IMPR)=6.142 E(VDW )=25.119 E(ELEC)=91.776 |
| E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=4.184 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 538306 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 538549 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-12611.130 E(kin)=1554.730 temperature=126.047 |
| Etotal =-14165.860 grad(E)=17.155 E(BOND)=895.748 E(ANGL)=474.903 |
| E(DIHE)=1515.557 E(IMPR)=122.486 E(VDW )=1527.445 E(ELEC)=-18752.837 |
| E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=49.534 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12574.280 E(kin)=1549.605 temperature=125.632 |
| Etotal =-14123.885 grad(E)=17.496 E(BOND)=881.143 E(ANGL)=484.041 |
| E(DIHE)=1510.729 E(IMPR)=127.244 E(VDW )=1501.065 E(ELEC)=-18681.376 |
| E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=51.660 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.325 E(kin)=9.005 temperature=0.730 |
| Etotal =24.067 grad(E)=0.195 E(BOND)=13.845 E(ANGL)=9.180 |
| E(DIHE)=2.583 E(IMPR)=4.256 E(VDW )=7.567 E(ELEC)=28.708 |
| E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=2.838 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-12495.279 E(kin)=1564.386 temperature=126.830 |
| Etotal =-14059.665 grad(E)=17.715 E(BOND)=887.788 E(ANGL)=488.411 |
| E(DIHE)=1511.647 E(IMPR)=129.308 E(VDW )=1462.259 E(ELEC)=-18591.438 |
| E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=50.587 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=106.134 E(kin)=20.259 temperature=1.642 |
| Etotal =91.699 grad(E)=0.344 E(BOND)=15.205 E(ANGL)=13.416 |
| E(DIHE)=3.448 E(IMPR)=5.673 E(VDW )=43.012 E(ELEC)=112.749 |
| E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=3.732 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 538839 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 539370 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12584.925 E(kin)=1560.984 temperature=126.554 |
| Etotal =-14145.908 grad(E)=17.289 E(BOND)=873.201 E(ANGL)=473.885 |
| E(DIHE)=1514.998 E(IMPR)=122.495 E(VDW )=1481.607 E(ELEC)=-18667.984 |
| E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=54.768 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12595.099 E(kin)=1538.733 temperature=124.750 |
| Etotal =-14133.832 grad(E)=17.421 E(BOND)=881.294 E(ANGL)=472.475 |
| E(DIHE)=1516.508 E(IMPR)=125.926 E(VDW )=1498.725 E(ELEC)=-18683.689 |
| E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=53.736 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.864 E(kin)=9.045 temperature=0.733 |
| Etotal =11.159 grad(E)=0.151 E(BOND)=13.831 E(ANGL)=10.450 |
| E(DIHE)=2.870 E(IMPR)=4.737 E(VDW )=23.576 E(ELEC)=30.079 |
| E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=2.034 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12528.552 E(kin)=1555.835 temperature=126.137 |
| Etotal =-14084.387 grad(E)=17.617 E(BOND)=885.623 E(ANGL)=483.099 |
| E(DIHE)=1513.268 E(IMPR)=128.181 E(VDW )=1474.414 E(ELEC)=-18622.188 |
| E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=51.637 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=98.743 E(kin)=21.145 temperature=1.714 |
| Etotal =82.884 grad(E)=0.325 E(BOND)=15.075 E(ANGL)=14.589 |
| E(DIHE)=3.990 E(IMPR)=5.610 E(VDW )=41.402 E(ELEC)=103.285 |
| E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=3.587 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 539856 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 540547 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-12604.696 E(kin)=1531.805 temperature=124.189 |
| Etotal =-14136.501 grad(E)=17.397 E(BOND)=871.794 E(ANGL)=477.797 |
| E(DIHE)=1513.198 E(IMPR)=137.629 E(VDW )=1441.445 E(ELEC)=-18635.058 |
| E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=55.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12603.427 E(kin)=1543.629 temperature=125.147 |
| Etotal =-14147.056 grad(E)=17.376 E(BOND)=878.107 E(ANGL)=477.592 |
| E(DIHE)=1513.123 E(IMPR)=131.882 E(VDW )=1440.335 E(ELEC)=-18642.755 |
| E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=53.165 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.257 E(kin)=11.415 temperature=0.925 |
| Etotal =11.399 grad(E)=0.136 E(BOND)=14.689 E(ANGL)=10.727 |
| E(DIHE)=3.123 E(IMPR)=6.681 E(VDW )=11.777 E(ELEC)=18.426 |
| E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=4.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12547.271 E(kin)=1552.783 temperature=125.890 |
| Etotal =-14100.054 grad(E)=17.557 E(BOND)=883.744 E(ANGL)=481.722 |
| E(DIHE)=1513.232 E(IMPR)=129.106 E(VDW )=1465.894 E(ELEC)=-18627.330 |
| E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=52.019 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=91.525 E(kin)=19.896 temperature=1.613 |
| Etotal =76.949 grad(E)=0.308 E(BOND)=15.329 E(ANGL)=13.931 |
| E(DIHE)=3.792 E(IMPR)=6.110 E(VDW )=39.218 E(ELEC)=90.360 |
| E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=4.031 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.00478 0.02295 0.00712
ang. mom. [amu A/ps] : 53278.35788 -70809.95470 76135.47774
kin. ener. [Kcal/mol] : 0.14836
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-12917.882 E(kin)=1202.553 temperature=97.495 |
| Etotal =-14120.435 grad(E)=17.487 E(BOND)=871.794 E(ANGL)=493.864 |
| E(DIHE)=1513.198 E(IMPR)=137.629 E(VDW )=1441.445 E(ELEC)=-18635.058 |
| E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=55.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 541034 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13217.930 E(kin)=1238.048 temperature=100.373 |
| Etotal =-14455.978 grad(E)=16.095 E(BOND)=812.991 E(ANGL)=435.212 |
| E(DIHE)=1509.380 E(IMPR)=127.285 E(VDW )=1542.751 E(ELEC)=-18940.764 |
| E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=55.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13095.549 E(kin)=1270.793 temperature=103.028 |
| Etotal =-14366.342 grad(E)=16.178 E(BOND)=831.137 E(ANGL)=445.468 |
| E(DIHE)=1507.156 E(IMPR)=124.281 E(VDW )=1472.221 E(ELEC)=-18801.217 |
| E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=52.858 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=97.976 E(kin)=22.020 temperature=1.785 |
| Etotal =87.507 grad(E)=0.414 E(BOND)=21.261 E(ANGL)=19.577 |
| E(DIHE)=3.414 E(IMPR)=6.097 E(VDW )=40.776 E(ELEC)=102.642 |
| E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=3.252 |
| 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 541141 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 541358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13294.870 E(kin)=1227.678 temperature=99.532 |
| Etotal =-14522.548 grad(E)=15.788 E(BOND)=830.010 E(ANGL)=427.197 |
| E(DIHE)=1511.608 E(IMPR)=118.258 E(VDW )=1639.641 E(ELEC)=-19098.679 |
| E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=48.208 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13254.142 E(kin)=1242.507 temperature=100.734 |
| Etotal =-14496.649 grad(E)=15.717 E(BOND)=820.727 E(ANGL)=419.837 |
| E(DIHE)=1513.935 E(IMPR)=114.021 E(VDW )=1580.544 E(ELEC)=-19000.609 |
| E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=53.319 |
| 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 50 steps -----------------------
| E(kin)+E(total)=20.315 E(kin)=11.870 temperature=0.962 |
| Etotal =24.506 grad(E)=0.216 E(BOND)=16.285 E(ANGL)=9.969 |
| E(DIHE)=3.983 E(IMPR)=7.303 E(VDW )=27.024 E(ELEC)=54.632 |
| E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=2.887 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13174.845 E(kin)=1256.650 temperature=101.881 |
| Etotal =-14431.496 grad(E)=15.947 E(BOND)=825.932 E(ANGL)=432.652 |
| E(DIHE)=1510.545 E(IMPR)=119.151 E(VDW )=1526.382 E(ELEC)=-18900.913 |
| E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=53.088 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=106.273 E(kin)=22.647 temperature=1.836 |
| Etotal =91.510 grad(E)=0.403 E(BOND)=19.640 E(ANGL)=20.138 |
| E(DIHE)=5.024 E(IMPR)=8.460 E(VDW )=64.265 E(ELEC)=129.226 |
| E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=3.084 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 541684 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 542002 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13288.946 E(kin)=1239.628 temperature=100.501 |
| Etotal =-14528.574 grad(E)=15.442 E(BOND)=811.757 E(ANGL)=431.831 |
| E(DIHE)=1510.250 E(IMPR)=114.463 E(VDW )=1523.297 E(ELEC)=-18973.633 |
| E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=51.946 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13293.631 E(kin)=1232.573 temperature=99.929 |
| Etotal =-14526.204 grad(E)=15.605 E(BOND)=815.974 E(ANGL)=421.461 |
| E(DIHE)=1509.483 E(IMPR)=116.281 E(VDW )=1579.133 E(ELEC)=-19019.553 |
| E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=49.423 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=3.897 E(kin)=10.597 temperature=0.859 |
| Etotal =10.593 grad(E)=0.114 E(BOND)=15.288 E(ANGL)=8.902 |
| E(DIHE)=2.200 E(IMPR)=4.519 E(VDW )=32.643 E(ELEC)=33.037 |
| E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=3.825 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-13214.441 E(kin)=1248.625 temperature=101.230 |
| Etotal =-14463.065 grad(E)=15.833 E(BOND)=822.613 E(ANGL)=428.922 |
| E(DIHE)=1510.191 E(IMPR)=118.195 E(VDW )=1543.966 E(ELEC)=-18940.460 |
| E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=51.867 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=103.295 E(kin)=22.543 temperature=1.828 |
| Etotal =87.254 grad(E)=0.372 E(BOND)=18.897 E(ANGL)=18.017 |
| E(DIHE)=4.324 E(IMPR)=7.507 E(VDW )=61.048 E(ELEC)=120.932 |
| E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=3.769 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 542307 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 542688 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13293.158 E(kin)=1233.601 temperature=100.012 |
| Etotal =-14526.759 grad(E)=15.547 E(BOND)=809.894 E(ANGL)=433.140 |
| E(DIHE)=1502.981 E(IMPR)=117.312 E(VDW )=1538.243 E(ELEC)=-18982.661 |
| E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=53.560 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13294.450 E(kin)=1234.029 temperature=100.047 |
| Etotal =-14528.479 grad(E)=15.602 E(BOND)=813.176 E(ANGL)=421.399 |
| E(DIHE)=1508.387 E(IMPR)=116.930 E(VDW )=1531.894 E(ELEC)=-18972.204 |
| E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=50.375 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=3.123 E(kin)=6.648 temperature=0.539 |
| Etotal =6.338 grad(E)=0.065 E(BOND)=12.636 E(ANGL)=9.369 |
| E(DIHE)=3.458 E(IMPR)=4.024 E(VDW )=10.137 E(ELEC)=15.967 |
| E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=2.839 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13234.443 E(kin)=1244.976 temperature=100.934 |
| Etotal =-14479.419 grad(E)=15.775 E(BOND)=820.253 E(ANGL)=427.041 |
| E(DIHE)=1509.740 E(IMPR)=117.879 E(VDW )=1540.948 E(ELEC)=-18948.396 |
| E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=51.494 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=95.944 E(kin)=20.788 temperature=1.685 |
| Etotal =80.761 grad(E)=0.339 E(BOND)=18.012 E(ANGL)=16.614 |
| E(DIHE)=4.198 E(IMPR)=6.827 E(VDW )=53.368 E(ELEC)=105.930 |
| E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=3.617 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.00429 0.00341 0.00121
ang. mom. [amu A/ps] : -42896.98142 -18881.76171 47112.50265
kin. ener. [Kcal/mol] : 0.00780
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-13601.522 E(kin)=925.237 temperature=75.012 |
| Etotal =-14526.759 grad(E)=15.547 E(BOND)=809.894 E(ANGL)=433.140 |
| E(DIHE)=1502.981 E(IMPR)=117.312 E(VDW )=1538.243 E(ELEC)=-18982.661 |
| E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=53.560 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 543215 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13923.275 E(kin)=932.173 temperature=75.574 |
| Etotal =-14855.448 grad(E)=13.713 E(BOND)=737.626 E(ANGL)=369.568 |
| E(DIHE)=1507.082 E(IMPR)=100.764 E(VDW )=1574.029 E(ELEC)=-19199.189 |
| E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=54.013 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13805.032 E(kin)=964.477 temperature=78.193 |
| Etotal =-14769.509 grad(E)=13.886 E(BOND)=764.963 E(ANGL)=377.187 |
| E(DIHE)=1506.457 E(IMPR)=103.813 E(VDW )=1543.674 E(ELEC)=-19116.281 |
| E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=49.354 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=97.614 E(kin)=24.520 temperature=1.988 |
| Etotal =81.235 grad(E)=0.498 E(BOND)=14.818 E(ANGL)=16.732 |
| E(DIHE)=2.398 E(IMPR)=4.665 E(VDW )=8.855 E(ELEC)=59.568 |
| E(HARM)=0.000 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=4.739 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 543694 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 544295 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13983.376 E(kin)=919.227 temperature=74.525 |
| Etotal =-14902.603 grad(E)=13.328 E(BOND)=752.662 E(ANGL)=355.618 |
| E(DIHE)=1505.834 E(IMPR)=100.849 E(VDW )=1705.712 E(ELEC)=-19373.407 |
| E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=48.847 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-13953.888 E(kin)=931.883 temperature=75.551 |
| Etotal =-14885.771 grad(E)=13.388 E(BOND)=750.189 E(ANGL)=360.686 |
| E(DIHE)=1503.288 E(IMPR)=106.194 E(VDW )=1655.053 E(ELEC)=-19312.257 |
| E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=49.611 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.114 E(kin)=10.503 temperature=0.851 |
| Etotal =21.011 grad(E)=0.276 E(BOND)=9.617 E(ANGL)=8.243 |
| E(DIHE)=1.515 E(IMPR)=3.928 E(VDW )=42.397 E(ELEC)=58.843 |
| E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=2.946 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13879.460 E(kin)=948.180 temperature=76.872 |
| Etotal =-14827.640 grad(E)=13.637 E(BOND)=757.576 E(ANGL)=368.937 |
| E(DIHE)=1504.873 E(IMPR)=105.004 E(VDW )=1599.363 E(ELEC)=-19214.269 |
| E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=49.482 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=102.312 E(kin)=24.927 temperature=2.021 |
| Etotal =83.063 grad(E)=0.474 E(BOND)=14.512 E(ANGL)=15.557 |
| E(DIHE)=2.556 E(IMPR)=4.474 E(VDW )=63.555 E(ELEC)=114.486 |
| E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=3.948 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 545108 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13960.826 E(kin)=929.227 temperature=75.336 |
| Etotal =-14890.052 grad(E)=13.390 E(BOND)=732.810 E(ANGL)=351.835 |
| E(DIHE)=1500.598 E(IMPR)=116.537 E(VDW )=1644.763 E(ELEC)=-19291.760 |
| E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=54.620 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13975.760 E(kin)=922.564 temperature=74.795 |
| Etotal =-14898.324 grad(E)=13.336 E(BOND)=748.765 E(ANGL)=354.626 |
| E(DIHE)=1503.733 E(IMPR)=103.570 E(VDW )=1666.724 E(ELEC)=-19330.097 |
| E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=53.104 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.936 E(kin)=7.344 temperature=0.595 |
| Etotal =10.636 grad(E)=0.125 E(BOND)=9.293 E(ANGL)=7.197 |
| E(DIHE)=2.605 E(IMPR)=6.336 E(VDW )=15.379 E(ELEC)=23.622 |
| E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=3.273 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-13911.560 E(kin)=939.641 temperature=76.180 |
| Etotal =-14851.201 grad(E)=13.537 E(BOND)=754.639 E(ANGL)=364.166 |
| E(DIHE)=1504.493 E(IMPR)=104.526 E(VDW )=1621.817 E(ELEC)=-19252.878 |
| E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=50.689 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=95.160 E(kin)=24.043 temperature=1.949 |
| Etotal =75.813 grad(E)=0.418 E(BOND)=13.654 E(ANGL)=14.971 |
| E(DIHE)=2.628 E(IMPR)=5.213 E(VDW )=61.482 E(ELEC)=109.112 |
| E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=4.108 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 545480 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 545918 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13943.901 E(kin)=924.533 temperature=74.955 |
| Etotal =-14868.434 grad(E)=13.556 E(BOND)=748.326 E(ANGL)=370.028 |
| E(DIHE)=1502.364 E(IMPR)=103.841 E(VDW )=1613.389 E(ELEC)=-19253.814 |
| E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=45.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13955.348 E(kin)=923.036 temperature=74.834 |
| Etotal =-14878.384 grad(E)=13.410 E(BOND)=751.501 E(ANGL)=360.845 |
| E(DIHE)=1499.951 E(IMPR)=109.829 E(VDW )=1614.993 E(ELEC)=-19266.101 |
| E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=49.150 |
| 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)=7.888 E(kin)=5.906 temperature=0.479 |
| Etotal =9.984 grad(E)=0.111 E(BOND)=7.869 E(ANGL)=8.909 |
| E(DIHE)=1.843 E(IMPR)=2.964 E(VDW )=9.784 E(ELEC)=15.531 |
| E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=2.009 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13922.507 E(kin)=935.490 temperature=75.843 |
| Etotal =-14857.997 grad(E)=13.505 E(BOND)=753.854 E(ANGL)=363.336 |
| E(DIHE)=1503.358 E(IMPR)=105.852 E(VDW )=1620.111 E(ELEC)=-19256.184 |
| E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=50.305 |
| 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 200 steps -----------------------
| E(kin)+E(total)=84.656 E(kin)=22.225 temperature=1.802 |
| Etotal =66.890 grad(E)=0.370 E(BOND)=12.536 E(ANGL)=13.784 |
| E(DIHE)=3.146 E(IMPR)=5.278 E(VDW )=53.551 E(ELEC)=94.985 |
| E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=3.756 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : 0.00851 0.01264 -0.00328
ang. mom. [amu A/ps] : 46393.82374 -39658.92212 -9276.47677
kin. ener. [Kcal/mol] : 0.06009
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-14242.045 E(kin)=626.389 temperature=50.784 |
| Etotal =-14868.434 grad(E)=13.556 E(BOND)=748.326 E(ANGL)=370.028 |
| E(DIHE)=1502.364 E(IMPR)=103.841 E(VDW )=1613.389 E(ELEC)=-19253.814 |
| E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=45.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 546034 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-14585.768 E(kin)=629.525 temperature=51.038 |
| Etotal =-15215.293 grad(E)=11.159 E(BOND)=673.009 E(ANGL)=301.755 |
| E(DIHE)=1502.274 E(IMPR)=97.948 E(VDW )=1642.881 E(ELEC)=-19486.867 |
| E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=52.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14462.711 E(kin)=658.628 temperature=53.397 |
| Etotal =-15121.339 grad(E)=11.564 E(BOND)=691.126 E(ANGL)=313.858 |
| E(DIHE)=1501.015 E(IMPR)=99.459 E(VDW )=1589.543 E(ELEC)=-19367.901 |
| E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=50.206 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=104.521 E(kin)=24.499 temperature=1.986 |
| Etotal =85.222 grad(E)=0.545 E(BOND)=13.689 E(ANGL)=17.700 |
| E(DIHE)=1.650 E(IMPR)=2.970 E(VDW )=22.774 E(ELEC)=69.853 |
| E(HARM)=0.000 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=3.081 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 546463 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-14625.625 E(kin)=619.022 temperature=50.186 |
| Etotal =-15244.647 grad(E)=10.867 E(BOND)=687.610 E(ANGL)=295.776 |
| E(DIHE)=1497.352 E(IMPR)=95.811 E(VDW )=1739.167 E(ELEC)=-19610.159 |
| E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=47.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14611.271 E(kin)=621.117 temperature=50.356 |
| Etotal =-15232.388 grad(E)=10.960 E(BOND)=682.329 E(ANGL)=294.695 |
| E(DIHE)=1499.131 E(IMPR)=94.882 E(VDW )=1690.048 E(ELEC)=-19544.994 |
| E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=50.389 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.821 E(kin)=8.250 temperature=0.669 |
| Etotal =11.171 grad(E)=0.203 E(BOND)=7.840 E(ANGL)=4.915 |
| E(DIHE)=2.503 E(IMPR)=2.612 E(VDW )=25.382 E(ELEC)=31.624 |
| E(HARM)=0.000 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=2.998 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-14536.991 E(kin)=639.872 temperature=51.877 |
| Etotal =-15176.864 grad(E)=11.262 E(BOND)=686.728 E(ANGL)=304.277 |
| E(DIHE)=1500.073 E(IMPR)=97.170 E(VDW )=1639.795 E(ELEC)=-19456.447 |
| E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=50.297 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=105.015 E(kin)=26.189 temperature=2.123 |
| Etotal =82.321 grad(E)=0.510 E(BOND)=11.990 E(ANGL)=16.141 |
| E(DIHE)=2.319 E(IMPR)=3.613 E(VDW )=55.739 E(ELEC)=103.828 |
| E(HARM)=0.000 E(CDIH)=0.350 E(NCS )=0.000 E(NOE )=3.041 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 546899 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-14636.806 E(kin)=618.127 temperature=50.114 |
| Etotal =-15254.932 grad(E)=10.889 E(BOND)=680.974 E(ANGL)=292.163 |
| E(DIHE)=1505.310 E(IMPR)=89.890 E(VDW )=1659.231 E(ELEC)=-19533.852 |
| E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=50.381 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14631.379 E(kin)=618.165 temperature=50.117 |
| Etotal =-15249.544 grad(E)=10.886 E(BOND)=680.621 E(ANGL)=297.060 |
| E(DIHE)=1499.222 E(IMPR)=96.532 E(VDW )=1711.800 E(ELEC)=-19582.740 |
| E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=46.899 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=3.892 E(kin)=6.429 temperature=0.521 |
| Etotal =7.138 grad(E)=0.126 E(BOND)=8.061 E(ANGL)=5.218 |
| E(DIHE)=3.005 E(IMPR)=4.164 E(VDW )=30.922 E(ELEC)=32.454 |
| E(HARM)=0.000 E(CDIH)=0.307 E(NCS )=0.000 E(NOE )=2.101 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-14568.454 E(kin)=632.637 temperature=51.290 |
| Etotal =-15201.090 grad(E)=11.136 E(BOND)=684.692 E(ANGL)=301.871 |
| E(DIHE)=1499.789 E(IMPR)=96.957 E(VDW )=1663.797 E(ELEC)=-19498.545 |
| E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=49.165 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=96.628 E(kin)=23.995 temperature=1.945 |
| Etotal =75.556 grad(E)=0.458 E(BOND)=11.216 E(ANGL)=13.940 |
| E(DIHE)=2.600 E(IMPR)=3.818 E(VDW )=59.515 E(ELEC)=105.273 |
| E(HARM)=0.000 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=3.194 |
| 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 547192 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 547405 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-14621.957 E(kin)=613.427 temperature=49.733 |
| Etotal =-15235.384 grad(E)=11.141 E(BOND)=681.172 E(ANGL)=310.245 |
| E(DIHE)=1500.419 E(IMPR)=92.329 E(VDW )=1657.088 E(ELEC)=-19525.283 |
| E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=47.207 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14626.495 E(kin)=614.976 temperature=49.858 |
| Etotal =-15241.471 grad(E)=10.914 E(BOND)=677.850 E(ANGL)=298.108 |
| E(DIHE)=1503.127 E(IMPR)=91.466 E(VDW )=1650.714 E(ELEC)=-19510.685 |
| E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=46.454 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.298 E(kin)=6.424 temperature=0.521 |
| Etotal =7.922 grad(E)=0.152 E(BOND)=6.621 E(ANGL)=4.566 |
| E(DIHE)=1.501 E(IMPR)=2.754 E(VDW )=3.290 E(ELEC)=10.713 |
| E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=2.000 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-14582.964 E(kin)=628.221 temperature=50.932 |
| Etotal =-15211.185 grad(E)=11.081 E(BOND)=682.981 E(ANGL)=300.931 |
| E(DIHE)=1500.624 E(IMPR)=95.585 E(VDW )=1660.526 E(ELEC)=-19501.580 |
| E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=48.487 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=87.431 E(kin)=22.374 temperature=1.814 |
| Etotal =67.845 grad(E)=0.416 E(BOND)=10.681 E(ANGL)=12.394 |
| E(DIHE)=2.779 E(IMPR)=4.299 E(VDW )=51.878 E(ELEC)=91.477 |
| E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=3.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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 4138
SELRPN: 532 atoms have been selected out of 4138
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 4138
SELRPN: 532 atoms have been selected out of 4138
SELRPN: 532 atoms have been selected out of 4138
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
SELRPN: 4138 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
SELRPN: 2 atoms have been selected out of 4138
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 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
SELRPN: 6 atoms have been selected out of 4138
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 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
SELRPN: 1 atoms have been selected out of 4138
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 62 atoms have been selected out of 4138
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 66 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 62 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
SELRPN: 67 atoms have been selected out of 4138
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4138 atoms have been selected out of 4138
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= 12414
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
velocity [A/ps] : -0.00478 0.00878 -0.00176
ang. mom. [amu A/ps] : 34227.42259 -6701.47247 33726.62846
kin. ener. [Kcal/mol] : 0.02548
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 23.18036 -10.22681 -11.97945
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)=-14924.776 E(kin)=310.608 temperature=25.182 |
| Etotal =-15235.384 grad(E)=11.141 E(BOND)=681.172 E(ANGL)=310.245 |
| E(DIHE)=1500.419 E(IMPR)=92.329 E(VDW )=1657.088 E(ELEC)=-19525.283 |
| E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=47.207 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-15247.211 E(kin)=320.967 temperature=26.022 |
| Etotal =-15568.179 grad(E)=7.859 E(BOND)=617.945 E(ANGL)=249.651 |
| E(DIHE)=1497.382 E(IMPR)=76.734 E(VDW )=1669.155 E(ELEC)=-19728.805 |
| E(HARM)=0.000 E(CDIH)=0.964 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15132.815 E(kin)=347.738 temperature=28.192 |
| Etotal =-15480.552 grad(E)=8.417 E(BOND)=618.573 E(ANGL)=253.378 |
| E(DIHE)=1498.266 E(IMPR)=82.162 E(VDW )=1652.997 E(ELEC)=-19635.510 |
| E(HARM)=0.000 E(CDIH)=1.367 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=100.082 E(kin)=23.617 temperature=1.915 |
| Etotal =82.069 grad(E)=0.727 E(BOND)=16.851 E(ANGL)=12.654 |
| E(DIHE)=1.494 E(IMPR)=2.616 E(VDW )=9.995 E(ELEC)=67.072 |
| E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=0.871 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 547907 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-15300.102 E(kin)=310.157 temperature=25.146 |
| Etotal =-15610.259 grad(E)=7.384 E(BOND)=620.666 E(ANGL)=240.567 |
| E(DIHE)=1494.584 E(IMPR)=84.137 E(VDW )=1732.516 E(ELEC)=-19830.348 |
| E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=46.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15278.531 E(kin)=314.508 temperature=25.498 |
| Etotal =-15593.038 grad(E)=7.580 E(BOND)=606.602 E(ANGL)=241.505 |
| E(DIHE)=1494.468 E(IMPR)=82.688 E(VDW )=1707.984 E(ELEC)=-19774.427 |
| E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=47.122 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.266 E(kin)=6.578 temperature=0.533 |
| Etotal =14.135 grad(E)=0.308 E(BOND)=12.062 E(ANGL)=6.146 |
| E(DIHE)=1.588 E(IMPR)=2.278 E(VDW )=19.442 E(ELEC)=31.162 |
| E(HARM)=0.000 E(CDIH)=0.196 E(NCS )=0.000 E(NOE )=1.176 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-15205.673 E(kin)=331.123 temperature=26.845 |
| Etotal =-15536.795 grad(E)=7.998 E(BOND)=612.588 E(ANGL)=247.441 |
| E(DIHE)=1496.367 E(IMPR)=82.425 E(VDW )=1680.491 E(ELEC)=-19704.968 |
| E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=47.669 |
| 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 100 steps -----------------------
| E(kin)+E(total)=102.069 E(kin)=24.012 temperature=1.947 |
| Etotal =81.430 grad(E)=0.698 E(BOND)=15.829 E(ANGL)=11.584 |
| E(DIHE)=2.446 E(IMPR)=2.467 E(VDW )=31.541 E(ELEC)=86.944 |
| E(HARM)=0.000 E(CDIH)=0.292 E(NCS )=0.000 E(NOE )=1.171 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 548837 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 549663 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-15305.390 E(kin)=315.749 temperature=25.599 |
| Etotal =-15621.139 grad(E)=7.209 E(BOND)=608.622 E(ANGL)=234.692 |
| E(DIHE)=1496.764 E(IMPR)=81.601 E(VDW )=1739.097 E(ELEC)=-19832.348 |
| E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=48.987 |
| 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)=-15304.200 E(kin)=309.108 temperature=25.060 |
| Etotal =-15613.309 grad(E)=7.433 E(BOND)=606.104 E(ANGL)=238.190 |
| E(DIHE)=1496.274 E(IMPR)=81.559 E(VDW )=1746.036 E(ELEC)=-19831.121 |
| E(HARM)=0.000 E(CDIH)=1.021 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1.333 E(kin)=4.165 temperature=0.338 |
| Etotal =4.179 grad(E)=0.176 E(BOND)=10.085 E(ANGL)=4.239 |
| E(DIHE)=1.743 E(IMPR)=2.164 E(VDW )=5.388 E(ELEC)=11.076 |
| E(HARM)=0.000 E(CDIH)=0.188 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 150 steps -----------------------------
| E(kin)+E(total)=-15238.515 E(kin)=323.785 temperature=26.250 |
| Etotal =-15562.300 grad(E)=7.810 E(BOND)=610.427 E(ANGL)=244.357 |
| E(DIHE)=1496.336 E(IMPR)=82.136 E(VDW )=1702.339 E(ELEC)=-19747.019 |
| E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=47.988 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=95.411 E(kin)=22.313 temperature=1.809 |
| Etotal =75.679 grad(E)=0.637 E(BOND)=14.501 E(ANGL)=10.699 |
| E(DIHE)=2.237 E(IMPR)=2.405 E(VDW )=40.344 E(ELEC)=92.828 |
| E(HARM)=0.000 E(CDIH)=0.274 E(NCS )=0.000 E(NOE )=1.319 |
| 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 550053 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-15299.173 E(kin)=302.988 temperature=24.564 |
| Etotal =-15602.161 grad(E)=7.596 E(BOND)=623.157 E(ANGL)=238.890 |
| E(DIHE)=1495.521 E(IMPR)=80.683 E(VDW )=1692.211 E(ELEC)=-19779.404 |
| E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=45.834 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15304.291 E(kin)=307.418 temperature=24.923 |
| Etotal =-15611.709 grad(E)=7.439 E(BOND)=604.559 E(ANGL)=238.352 |
| E(DIHE)=1494.273 E(IMPR)=83.717 E(VDW )=1700.825 E(ELEC)=-19782.834 |
| E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=48.342 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1.986 E(kin)=2.811 temperature=0.228 |
| Etotal =3.953 grad(E)=0.116 E(BOND)=9.907 E(ANGL)=2.917 |
| E(DIHE)=1.506 E(IMPR)=1.652 E(VDW )=15.640 E(ELEC)=22.964 |
| E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=1.608 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-15254.959 E(kin)=319.693 temperature=25.919 |
| Etotal =-15574.652 grad(E)=7.717 E(BOND)=608.960 E(ANGL)=242.856 |
| E(DIHE)=1495.820 E(IMPR)=82.531 E(VDW )=1701.961 E(ELEC)=-19755.973 |
| E(HARM)=0.000 E(CDIH)=1.116 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=87.405 E(kin)=20.630 temperature=1.673 |
| Etotal =68.972 grad(E)=0.577 E(BOND)=13.737 E(ANGL)=9.734 |
| E(DIHE)=2.262 E(IMPR)=2.343 E(VDW )=35.809 E(ELEC)=82.675 |
| E(HARM)=0.000 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=1.405 |
| 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] : 23.18036 -10.22681 -11.97945
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= 12414
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-15602.161 grad(E)=7.596 E(BOND)=623.157 E(ANGL)=238.890 |
| E(DIHE)=1495.521 E(IMPR)=80.683 E(VDW )=1692.211 E(ELEC)=-19779.404 |
| E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=45.834 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-15609.593 grad(E)=7.268 E(BOND)=619.499 E(ANGL)=235.652 |
| E(DIHE)=1495.476 E(IMPR)=80.279 E(VDW )=1692.042 E(ELEC)=-19779.320 |
| E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=45.829 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0001 -----------------------
| Etotal =-15661.629 grad(E)=4.614 E(BOND)=592.069 E(ANGL)=214.286 |
| E(DIHE)=1495.111 E(IMPR)=78.051 E(VDW )=1690.643 E(ELEC)=-19778.568 |
| E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=45.782 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0001 -----------------------
| Etotal =-15689.634 grad(E)=3.864 E(BOND)=569.874 E(ANGL)=208.117 |
| E(DIHE)=1494.699 E(IMPR)=79.299 E(VDW )=1689.019 E(ELEC)=-19777.484 |
| E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=45.729 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-15711.595 grad(E)=4.364 E(BOND)=550.373 E(ANGL)=202.103 |
| E(DIHE)=1495.052 E(IMPR)=82.080 E(VDW )=1687.761 E(ELEC)=-19775.699 |
| E(HARM)=0.000 E(CDIH)=0.983 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 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0000 -----------------------
| Etotal =-15711.615 grad(E)=4.235 E(BOND)=550.756 E(ANGL)=202.236 |
| E(DIHE)=1495.039 E(IMPR)=81.574 E(VDW )=1687.794 E(ELEC)=-19775.751 |
| E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=45.752 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0002 -----------------------
| Etotal =-15730.795 grad(E)=2.726 E(BOND)=540.959 E(ANGL)=196.644 |
| E(DIHE)=1494.596 E(IMPR)=78.466 E(VDW )=1686.104 E(ELEC)=-19774.284 |
| E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=45.821 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0000 -----------------------
| Etotal =-15731.111 grad(E)=2.371 E(BOND)=541.113 E(ANGL)=196.858 |
| E(DIHE)=1494.640 E(IMPR)=77.737 E(VDW )=1686.273 E(ELEC)=-19774.449 |
| E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=45.811 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0002 -----------------------
| Etotal =-15738.237 grad(E)=2.155 E(BOND)=537.433 E(ANGL)=195.795 |
| E(DIHE)=1494.359 E(IMPR)=77.151 E(VDW )=1685.258 E(ELEC)=-19774.987 |
| E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=45.790 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-15738.439 grad(E)=2.540 E(BOND)=536.884 E(ANGL)=195.694 |
| E(DIHE)=1494.314 E(IMPR)=77.935 E(VDW )=1685.064 E(ELEC)=-19775.095 |
| E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=45.787 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0002 -----------------------
| Etotal =-15748.448 grad(E)=1.879 E(BOND)=532.929 E(ANGL)=195.184 |
| E(DIHE)=1494.414 E(IMPR)=76.155 E(VDW )=1683.196 E(ELEC)=-19777.099 |
| E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=45.706 |
| 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= 12 ------ stepsize= 0.0001 -----------------------
| Etotal =-15749.992 grad(E)=2.574 E(BOND)=532.033 E(ANGL)=195.496 |
| E(DIHE)=1494.490 E(IMPR)=77.247 E(VDW )=1682.192 E(ELEC)=-19778.250 |
| E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=45.671 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0003 -----------------------
| Etotal =-15762.129 grad(E)=2.006 E(BOND)=531.025 E(ANGL)=195.089 |
| E(DIHE)=1494.528 E(IMPR)=75.700 E(VDW )=1678.910 E(ELEC)=-19783.880 |
| E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=45.560 |
| 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= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-15762.161 grad(E)=2.109 E(BOND)=531.154 E(ANGL)=195.167 |
| E(DIHE)=1494.540 E(IMPR)=75.920 E(VDW )=1678.751 E(ELEC)=-19784.179 |
| E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=45.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-15772.835 grad(E)=1.927 E(BOND)=531.081 E(ANGL)=194.383 |
| E(DIHE)=1494.476 E(IMPR)=74.859 E(VDW )=1676.565 E(ELEC)=-19790.633 |
| E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=45.646 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0001 -----------------------
| Etotal =-15773.949 grad(E)=2.620 E(BOND)=532.310 E(ANGL)=194.704 |
| E(DIHE)=1494.506 E(IMPR)=75.845 E(VDW )=1675.720 E(ELEC)=-19793.480 |
| E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=45.701 |
| 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= 17 ------ stepsize= 0.0003 -----------------------
| Etotal =-15785.363 grad(E)=3.238 E(BOND)=534.477 E(ANGL)=193.359 |
| E(DIHE)=1494.485 E(IMPR)=77.430 E(VDW )=1673.560 E(ELEC)=-19805.362 |
| E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=45.897 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0000 -----------------------
| Etotal =-15785.374 grad(E)=3.137 E(BOND)=534.344 E(ANGL)=193.351 |
| E(DIHE)=1494.485 E(IMPR)=77.153 E(VDW )=1673.613 E(ELEC)=-19804.998 |
| E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=45.890 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0002 -----------------------
| Etotal =-15797.203 grad(E)=2.282 E(BOND)=536.932 E(ANGL)=193.191 |
| E(DIHE)=1494.372 E(IMPR)=75.944 E(VDW )=1672.290 E(ELEC)=-19816.918 |
| E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=46.087 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =-15797.217 grad(E)=2.361 E(BOND)=537.127 E(ANGL)=193.250 |
| E(DIHE)=1494.371 E(IMPR)=76.120 E(VDW )=1672.259 E(ELEC)=-19817.346 |
| E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=46.096 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0002 -----------------------
| Etotal =-15806.024 grad(E)=1.581 E(BOND)=537.687 E(ANGL)=192.459 |
| E(DIHE)=1494.266 E(IMPR)=74.803 E(VDW )=1671.890 E(ELEC)=-19824.162 |
| E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=46.199 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0001 -----------------------
| Etotal =-15806.977 grad(E)=2.034 E(BOND)=538.999 E(ANGL)=192.493 |
| E(DIHE)=1494.239 E(IMPR)=75.631 E(VDW )=1671.842 E(ELEC)=-19827.246 |
| E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=46.254 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0003 -----------------------
| Etotal =-15809.504 grad(E)=3.070 E(BOND)=541.248 E(ANGL)=191.792 |
| E(DIHE)=1493.968 E(IMPR)=78.839 E(VDW )=1671.872 E(ELEC)=-19834.406 |
| E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=46.394 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= -0.0001 -----------------------
| Etotal =-15811.363 grad(E)=1.678 E(BOND)=539.808 E(ANGL)=191.780 |
| E(DIHE)=1494.067 E(IMPR)=75.637 E(VDW )=1671.805 E(ELEC)=-19831.591 |
| E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=46.336 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0002 -----------------------
| Etotal =-15815.677 grad(E)=1.200 E(BOND)=539.436 E(ANGL)=190.863 |
| E(DIHE)=1494.309 E(IMPR)=74.420 E(VDW )=1671.875 E(ELEC)=-19833.805 |
| E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=46.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0001 -----------------------
| Etotal =-15816.745 grad(E)=1.692 E(BOND)=539.814 E(ANGL)=190.535 |
| E(DIHE)=1494.524 E(IMPR)=74.649 E(VDW )=1671.996 E(ELEC)=-19835.574 |
| E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=46.428 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0003 -----------------------
| Etotal =-15823.947 grad(E)=1.373 E(BOND)=538.358 E(ANGL)=188.937 |
| E(DIHE)=1494.586 E(IMPR)=74.375 E(VDW )=1672.635 E(ELEC)=-19840.272 |
| E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=46.460 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0002 -----------------------
| Etotal =-15824.878 grad(E)=1.887 E(BOND)=538.477 E(ANGL)=188.707 |
| E(DIHE)=1494.648 E(IMPR)=75.344 E(VDW )=1673.086 E(ELEC)=-19842.661 |
| E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=46.493 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0004 -----------------------
| Etotal =-15830.161 grad(E)=2.531 E(BOND)=537.057 E(ANGL)=188.791 |
| E(DIHE)=1494.703 E(IMPR)=76.667 E(VDW )=1674.642 E(ELEC)=-19849.499 |
| E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=46.571 |
| 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= 30 ------ stepsize= -0.0001 -----------------------
| Etotal =-15830.900 grad(E)=1.809 E(BOND)=536.941 E(ANGL)=188.472 |
| E(DIHE)=1494.675 E(IMPR)=75.109 E(VDW )=1674.162 E(ELEC)=-19847.733 |
| E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=46.539 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0003 -----------------------
| Etotal =-15833.657 grad(E)=2.534 E(BOND)=536.190 E(ANGL)=188.424 |
| E(DIHE)=1494.476 E(IMPR)=76.263 E(VDW )=1675.172 E(ELEC)=-19851.616 |
| E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=46.575 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= -0.0001 -----------------------
| Etotal =-15834.589 grad(E)=1.574 E(BOND)=536.062 E(ANGL)=188.198 |
| E(DIHE)=1494.532 E(IMPR)=74.713 E(VDW )=1674.790 E(ELEC)=-19850.323 |
| E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=46.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-15837.911 grad(E)=1.153 E(BOND)=535.648 E(ANGL)=187.675 |
| E(DIHE)=1494.344 E(IMPR)=74.256 E(VDW )=1675.267 E(ELEC)=-19852.562 |
| E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=46.567 |
| 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= 34 ------ stepsize= 0.0000 -----------------------
| Etotal =-15838.036 grad(E)=1.376 E(BOND)=535.708 E(ANGL)=187.646 |
| E(DIHE)=1494.302 E(IMPR)=74.529 E(VDW )=1675.395 E(ELEC)=-19853.087 |
| E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=46.571 |
| 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= 35 ------ stepsize= 0.0002 -----------------------
| Etotal =-15841.618 grad(E)=1.225 E(BOND)=535.351 E(ANGL)=187.100 |
| E(DIHE)=1494.264 E(IMPR)=74.384 E(VDW )=1676.093 E(ELEC)=-19856.354 |
| E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=46.580 |
| 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= 36 ------ stepsize= 0.0001 -----------------------
| Etotal =-15842.148 grad(E)=1.748 E(BOND)=535.503 E(ANGL)=187.024 |
| E(DIHE)=1494.251 E(IMPR)=75.125 E(VDW )=1676.528 E(ELEC)=-19858.176 |
| E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=46.592 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-15846.665 grad(E)=1.392 E(BOND)=536.495 E(ANGL)=187.486 |
| E(DIHE)=1494.622 E(IMPR)=73.768 E(VDW )=1677.959 E(ELEC)=-19864.591 |
| E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=46.561 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0000 -----------------------
| Etotal =-15846.709 grad(E)=1.532 E(BOND)=536.708 E(ANGL)=187.604 |
| E(DIHE)=1494.665 E(IMPR)=73.871 E(VDW )=1678.131 E(ELEC)=-19865.287 |
| E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=46.560 |
| 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= 39 ------ stepsize= 0.0002 -----------------------
| Etotal =-15850.957 grad(E)=1.211 E(BOND)=537.991 E(ANGL)=188.227 |
| E(DIHE)=1494.907 E(IMPR)=73.511 E(VDW )=1679.437 E(ELEC)=-19872.386 |
| E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=46.403 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-15851.161 grad(E)=1.483 E(BOND)=538.605 E(ANGL)=188.552 |
| E(DIHE)=1494.978 E(IMPR)=73.889 E(VDW )=1679.829 E(ELEC)=-19874.312 |
| E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=46.364 |
| 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= 41 ------ stepsize= 0.0003 -----------------------
| Etotal =-15855.019 grad(E)=1.497 E(BOND)=540.311 E(ANGL)=188.872 |
| E(DIHE)=1495.049 E(IMPR)=73.826 E(VDW )=1682.004 E(ELEC)=-19882.163 |
| E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=46.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 42 ------ stepsize= 0.0000 -----------------------
| Etotal =-15855.041 grad(E)=1.387 E(BOND)=540.114 E(ANGL)=188.800 |
| E(DIHE)=1495.041 E(IMPR)=73.677 E(VDW )=1681.839 E(ELEC)=-19881.609 |
| E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=46.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 43 ------ stepsize= 0.0003 -----------------------
| Etotal =-15857.557 grad(E)=1.950 E(BOND)=540.231 E(ANGL)=188.396 |
| E(DIHE)=1494.903 E(IMPR)=74.800 E(VDW )=1683.814 E(ELEC)=-19886.836 |
| E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=46.136 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 44 ------ stepsize= -0.0001 -----------------------
| Etotal =-15857.737 grad(E)=1.523 E(BOND)=540.071 E(ANGL)=188.391 |
| E(DIHE)=1494.929 E(IMPR)=74.124 E(VDW )=1683.390 E(ELEC)=-19885.766 |
| E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=46.142 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 45 ------ stepsize= 0.0002 -----------------------
| Etotal =-15860.743 grad(E)=1.055 E(BOND)=540.076 E(ANGL)=187.861 |
| E(DIHE)=1494.829 E(IMPR)=73.874 E(VDW )=1685.045 E(ELEC)=-19889.659 |
| E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=46.184 |
| 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= 46 ------ stepsize= 0.0000 -----------------------
| Etotal =-15860.783 grad(E)=1.176 E(BOND)=540.175 E(ANGL)=187.846 |
| E(DIHE)=1494.818 E(IMPR)=74.023 E(VDW )=1685.271 E(ELEC)=-19890.163 |
| E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=46.191 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 47 ------ stepsize= 0.0002 -----------------------
| Etotal =-15863.264 grad(E)=0.889 E(BOND)=540.176 E(ANGL)=187.452 |
| E(DIHE)=1494.683 E(IMPR)=73.844 E(VDW )=1686.545 E(ELEC)=-19893.200 |
| E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=46.236 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 48 ------ stepsize= 0.0001 -----------------------
| Etotal =-15863.651 grad(E)=1.227 E(BOND)=540.476 E(ANGL)=187.439 |
| E(DIHE)=1494.612 E(IMPR)=74.224 E(VDW )=1687.318 E(ELEC)=-19894.959 |
| E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=46.267 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 49 ------ stepsize= 0.0003 -----------------------
| Etotal =-15865.582 grad(E)=1.699 E(BOND)=540.506 E(ANGL)=187.519 |
| E(DIHE)=1494.461 E(IMPR)=74.773 E(VDW )=1689.449 E(ELEC)=-19899.622 |
| E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=46.420 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= -0.0001 -----------------------
| Etotal =-15865.813 grad(E)=1.244 E(BOND)=540.377 E(ANGL)=187.411 |
| E(DIHE)=1494.495 E(IMPR)=74.170 E(VDW )=1688.907 E(ELEC)=-19898.477 |
| E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=46.380 |
| 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= 51 ------ stepsize= 0.0002 -----------------------
| Etotal =-15868.603 grad(E)=0.927 E(BOND)=539.356 E(ANGL)=187.229 |
| E(DIHE)=1494.377 E(IMPR)=73.722 E(VDW )=1690.416 E(ELEC)=-19901.173 |
| E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=46.556 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 52 ------ stepsize= 0.0001 -----------------------
| Etotal =-15868.862 grad(E)=1.203 E(BOND)=539.197 E(ANGL)=187.310 |
| E(DIHE)=1494.337 E(IMPR)=73.959 E(VDW )=1691.069 E(ELEC)=-19902.277 |
| E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=46.633 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 53 ------ stepsize= 0.0003 -----------------------
| Etotal =-15871.225 grad(E)=1.288 E(BOND)=537.536 E(ANGL)=186.872 |
| E(DIHE)=1494.231 E(IMPR)=73.726 E(VDW )=1693.366 E(ELEC)=-19904.725 |
| E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=46.895 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 54 ------ stepsize= 0.0000 -----------------------
| Etotal =-15871.296 grad(E)=1.087 E(BOND)=537.680 E(ANGL)=186.868 |
| E(DIHE)=1494.244 E(IMPR)=73.531 E(VDW )=1693.018 E(ELEC)=-19904.369 |
| E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=46.855 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 55 ------ stepsize= 0.0003 -----------------------
| Etotal =-15872.798 grad(E)=1.403 E(BOND)=536.813 E(ANGL)=186.416 |
| E(DIHE)=1494.417 E(IMPR)=73.509 E(VDW )=1694.794 E(ELEC)=-19906.607 |
| E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=47.009 |
| 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= 56 ------ stepsize= -0.0001 -----------------------
| Etotal =-15872.893 grad(E)=1.109 E(BOND)=536.900 E(ANGL)=186.453 |
| E(DIHE)=1494.381 E(IMPR)=73.273 E(VDW )=1694.438 E(ELEC)=-19906.170 |
| E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=46.978 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 57 ------ stepsize= 0.0002 -----------------------
| Etotal =-15874.490 grad(E)=0.937 E(BOND)=536.983 E(ANGL)=186.151 |
| E(DIHE)=1494.510 E(IMPR)=73.082 E(VDW )=1695.899 E(ELEC)=-19909.059 |
| E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=47.073 |
| 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= 58 ------ stepsize= 0.0000 -----------------------
| Etotal =-15874.490 grad(E)=0.937 E(BOND)=536.983 E(ANGL)=186.151 |
| E(DIHE)=1494.510 E(IMPR)=73.082 E(VDW )=1695.899 E(ELEC)=-19909.059 |
| E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=47.073 |
| 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= 59 ------ stepsize= 0.0002 -----------------------
| Etotal =-15876.099 grad(E)=0.749 E(BOND)=537.362 E(ANGL)=186.130 |
| E(DIHE)=1494.430 E(IMPR)=72.848 E(VDW )=1696.985 E(ELEC)=-19911.890 |
| E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=47.110 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 60 ------ stepsize= 0.0001 -----------------------
| Etotal =-15876.426 grad(E)=1.092 E(BOND)=537.836 E(ANGL)=186.272 |
| E(DIHE)=1494.381 E(IMPR)=73.076 E(VDW )=1697.767 E(ELEC)=-19913.866 |
| E(HARM)=0.000 E(CDIH)=0.968 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 |
-------------------------------------------------------------------------------
--------------- cycle= 61 ------ stepsize= 0.0003 -----------------------
| Etotal =-15877.986 grad(E)=1.282 E(BOND)=538.780 E(ANGL)=186.283 |
| E(DIHE)=1494.468 E(IMPR)=72.777 E(VDW )=1699.736 E(ELEC)=-19918.244 |
| E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=47.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 62 ------ stepsize= 0.0000 -----------------------
| Etotal =-15878.047 grad(E)=1.059 E(BOND)=538.570 E(ANGL)=186.240 |
| E(DIHE)=1494.451 E(IMPR)=72.621 E(VDW )=1699.407 E(ELEC)=-19917.532 |
| E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=47.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 63 ------ stepsize= 0.0002 -----------------------
| Etotal =-15879.918 grad(E)=0.739 E(BOND)=538.965 E(ANGL)=185.615 |
| E(DIHE)=1494.388 E(IMPR)=72.594 E(VDW )=1700.986 E(ELEC)=-19920.653 |
| E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=47.238 |
| 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= 64 ------ stepsize= 0.0001 -----------------------
| Etotal =-15880.019 grad(E)=0.903 E(BOND)=539.205 E(ANGL)=185.521 |
| E(DIHE)=1494.375 E(IMPR)=72.794 E(VDW )=1701.463 E(ELEC)=-19921.564 |
| E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=47.253 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 65 ------ stepsize= 0.0003 -----------------------
| Etotal =-15881.569 grad(E)=0.848 E(BOND)=539.695 E(ANGL)=185.076 |
| E(DIHE)=1494.435 E(IMPR)=72.547 E(VDW )=1702.883 E(ELEC)=-19924.368 |
| E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=47.264 |
| 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= 66 ------ stepsize= 0.0000 -----------------------
| Etotal =-15881.579 grad(E)=0.918 E(BOND)=539.771 E(ANGL)=185.058 |
| E(DIHE)=1494.442 E(IMPR)=72.589 E(VDW )=1703.010 E(ELEC)=-19924.610 |
| E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=47.265 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 67 ------ stepsize= 0.0003 -----------------------
| Etotal =-15883.046 grad(E)=1.051 E(BOND)=540.591 E(ANGL)=184.930 |
| E(DIHE)=1494.515 E(IMPR)=72.789 E(VDW )=1704.611 E(ELEC)=-19928.654 |
| E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=47.266 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 68 ------ stepsize= 0.0000 -----------------------
| Etotal =-15883.051 grad(E)=0.990 E(BOND)=540.523 E(ANGL)=184.925 |
| E(DIHE)=1494.510 E(IMPR)=72.727 E(VDW )=1704.518 E(ELEC)=-19928.426 |
| E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=47.266 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 69 ------ stepsize= 0.0002 -----------------------
| Etotal =-15884.448 grad(E)=1.003 E(BOND)=541.099 E(ANGL)=185.040 |
| E(DIHE)=1494.451 E(IMPR)=72.718 E(VDW )=1706.195 E(ELEC)=-19932.130 |
| E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=47.278 |
| 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= 70 ------ stepsize= 0.0000 -----------------------
| Etotal =-15884.452 grad(E)=0.953 E(BOND)=541.056 E(ANGL)=185.025 |
| E(DIHE)=1494.453 E(IMPR)=72.676 E(VDW )=1706.111 E(ELEC)=-19931.951 |
| E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=47.277 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 71 ------ stepsize= 0.0002 -----------------------
| Etotal =-15885.836 grad(E)=0.862 E(BOND)=540.807 E(ANGL)=185.001 |
| E(DIHE)=1494.432 E(IMPR)=72.654 E(VDW )=1707.690 E(ELEC)=-19934.576 |
| E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=47.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 72 ------ stepsize= 0.0000 -----------------------
| Etotal =-15885.842 grad(E)=0.921 E(BOND)=540.810 E(ANGL)=185.013 |
| E(DIHE)=1494.431 E(IMPR)=72.706 E(VDW )=1707.804 E(ELEC)=-19934.760 |
| E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=47.298 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 73 ------ stepsize= 0.0002 -----------------------
| Etotal =-15887.030 grad(E)=1.007 E(BOND)=539.996 E(ANGL)=184.620 |
| E(DIHE)=1494.385 E(IMPR)=73.166 E(VDW )=1709.434 E(ELEC)=-19936.762 |
| E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=47.310 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 74 ------ stepsize= 0.0000 -----------------------
| Etotal =-15887.038 grad(E)=0.926 E(BOND)=540.039 E(ANGL)=184.638 |
| E(DIHE)=1494.387 E(IMPR)=73.067 E(VDW )=1709.305 E(ELEC)=-19936.608 |
| E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=47.309 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 75 ------ stepsize= 0.0002 -----------------------
| Etotal =-15888.426 grad(E)=0.668 E(BOND)=539.237 E(ANGL)=184.099 |
| E(DIHE)=1494.279 E(IMPR)=72.974 E(VDW )=1710.887 E(ELEC)=-19938.042 |
| E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=47.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 76 ------ stepsize= 0.0000 -----------------------
| Etotal =-15888.463 grad(E)=0.776 E(BOND)=539.146 E(ANGL)=184.034 |
| E(DIHE)=1494.259 E(IMPR)=73.070 E(VDW )=1711.197 E(ELEC)=-19938.314 |
| E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=47.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 77 ------ stepsize= 0.0003 -----------------------
| Etotal =-15889.702 grad(E)=0.610 E(BOND)=538.819 E(ANGL)=183.966 |
| E(DIHE)=1494.224 E(IMPR)=72.953 E(VDW )=1712.584 E(ELEC)=-19940.413 |
| E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=47.282 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 78 ------ stepsize= 0.0001 -----------------------
| Etotal =-15889.776 grad(E)=0.763 E(BOND)=538.809 E(ANGL)=184.004 |
| E(DIHE)=1494.218 E(IMPR)=73.056 E(VDW )=1713.028 E(ELEC)=-19941.068 |
| E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=47.276 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 79 ------ stepsize= 0.0004 -----------------------
| Etotal =-15890.803 grad(E)=0.990 E(BOND)=538.959 E(ANGL)=184.131 |
| E(DIHE)=1494.357 E(IMPR)=73.100 E(VDW )=1714.922 E(ELEC)=-19944.384 |
| E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=47.192 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 80 ------ stepsize= -0.0001 -----------------------
| Etotal =-15890.841 grad(E)=0.822 E(BOND)=538.887 E(ANGL)=184.078 |
| E(DIHE)=1494.332 E(IMPR)=72.980 E(VDW )=1714.612 E(ELEC)=-19943.852 |
| E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=47.205 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 81 ------ stepsize= 0.0003 -----------------------
| Etotal =-15891.704 grad(E)=1.024 E(BOND)=539.081 E(ANGL)=184.126 |
| E(DIHE)=1494.415 E(IMPR)=72.938 E(VDW )=1716.267 E(ELEC)=-19946.543 |
| E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=47.099 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 82 ------ stepsize= 0.0000 -----------------------
| Etotal =-15891.736 grad(E)=0.850 E(BOND)=539.016 E(ANGL)=184.098 |
| E(DIHE)=1494.401 E(IMPR)=72.835 E(VDW )=1715.998 E(ELEC)=-19946.114 |
| E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=47.115 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 83 ------ stepsize= 0.0002 -----------------------
| Etotal =-15892.842 grad(E)=0.623 E(BOND)=539.165 E(ANGL)=184.085 |
| E(DIHE)=1494.471 E(IMPR)=72.509 E(VDW )=1717.381 E(ELEC)=-19948.407 |
| E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=47.036 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 84 ------ stepsize= 0.0001 -----------------------
| Etotal =-15892.906 grad(E)=0.771 E(BOND)=539.287 E(ANGL)=184.126 |
| E(DIHE)=1494.496 E(IMPR)=72.546 E(VDW )=1717.816 E(ELEC)=-19949.110 |
| E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=47.013 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 85 ------ stepsize= 0.0003 -----------------------
| Etotal =-15893.967 grad(E)=0.806 E(BOND)=539.497 E(ANGL)=184.246 |
| E(DIHE)=1494.523 E(IMPR)=72.398 E(VDW )=1719.401 E(ELEC)=-19951.959 |
| E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=47.002 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 86 ------ stepsize= 0.0000 -----------------------
| Etotal =-15893.978 grad(E)=0.894 E(BOND)=539.548 E(ANGL)=184.275 |
| E(DIHE)=1494.526 E(IMPR)=72.443 E(VDW )=1719.586 E(ELEC)=-19952.284 |
| E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=47.002 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 87 ------ stepsize= 0.0002 -----------------------
| Etotal =-15895.003 grad(E)=0.734 E(BOND)=540.179 E(ANGL)=184.668 |
| E(DIHE)=1494.558 E(IMPR)=72.085 E(VDW )=1721.405 E(ELEC)=-19955.840 |
| E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=47.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 88 ------ stepsize= 0.0000 -----------------------
| Etotal =-15895.005 grad(E)=0.702 E(BOND)=540.143 E(ANGL)=184.645 |
| E(DIHE)=1494.556 E(IMPR)=72.074 E(VDW )=1721.328 E(ELEC)=-19955.692 |
| E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=47.027 |
| 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= 89 ------ stepsize= 0.0002 -----------------------
| Etotal =-15895.957 grad(E)=0.492 E(BOND)=540.441 E(ANGL)=184.706 |
| E(DIHE)=1494.409 E(IMPR)=72.099 E(VDW )=1722.426 E(ELEC)=-19957.936 |
| E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=47.020 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 90 ------ stepsize= 0.0002 -----------------------
| Etotal =-15896.280 grad(E)=0.688 E(BOND)=541.001 E(ANGL)=184.920 |
| E(DIHE)=1494.266 E(IMPR)=72.305 E(VDW )=1723.562 E(ELEC)=-19960.206 |
| E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=47.016 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 91 ------ stepsize= 0.0004 -----------------------
| Etotal =-15896.914 grad(E)=1.243 E(BOND)=541.242 E(ANGL)=184.444 |
| E(DIHE)=1494.378 E(IMPR)=72.574 E(VDW )=1725.835 E(ELEC)=-19963.235 |
| E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=46.950 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 92 ------ stepsize= -0.0001 -----------------------
| Etotal =-15897.105 grad(E)=0.809 E(BOND)=541.075 E(ANGL)=184.546 |
| E(DIHE)=1494.340 E(IMPR)=72.246 E(VDW )=1725.087 E(ELEC)=-19962.252 |
| E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=46.971 |
| 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= 93 ------ stepsize= 0.0002 -----------------------
| Etotal =-15898.005 grad(E)=0.607 E(BOND)=541.019 E(ANGL)=184.134 |
| E(DIHE)=1494.354 E(IMPR)=72.337 E(VDW )=1726.666 E(ELEC)=-19964.357 |
| E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=46.905 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 94 ------ stepsize= 0.0000 -----------------------
| Etotal =-15898.013 grad(E)=0.663 E(BOND)=541.036 E(ANGL)=184.107 |
| E(DIHE)=1494.356 E(IMPR)=72.387 E(VDW )=1726.827 E(ELEC)=-19964.568 |
| E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=46.898 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 95 ------ stepsize= 0.0002 -----------------------
| Etotal =-15898.891 grad(E)=0.536 E(BOND)=540.912 E(ANGL)=184.010 |
| E(DIHE)=1494.314 E(IMPR)=72.279 E(VDW )=1728.048 E(ELEC)=-19966.211 |
| E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=46.828 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 96 ------ stepsize= 0.0002 -----------------------
| Etotal =-15899.106 grad(E)=0.805 E(BOND)=540.964 E(ANGL)=184.026 |
| E(DIHE)=1494.286 E(IMPR)=72.403 E(VDW )=1729.036 E(ELEC)=-19967.515 |
| E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=46.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 97 ------ stepsize= 0.0003 -----------------------
| Etotal =-15899.708 grad(E)=1.146 E(BOND)=541.005 E(ANGL)=184.169 |
| E(DIHE)=1494.283 E(IMPR)=72.672 E(VDW )=1731.281 E(ELEC)=-19970.648 |
| E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=46.629 |
| 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= 98 ------ stepsize= -0.0001 -----------------------
| Etotal =-15899.860 grad(E)=0.750 E(BOND)=540.936 E(ANGL)=184.084 |
| E(DIHE)=1494.282 E(IMPR)=72.361 E(VDW )=1730.578 E(ELEC)=-19969.679 |
| E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=46.673 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 99 ------ stepsize= 0.0002 -----------------------
| Etotal =-15900.666 grad(E)=0.543 E(BOND)=540.721 E(ANGL)=184.136 |
| E(DIHE)=1494.342 E(IMPR)=72.459 E(VDW )=1731.901 E(ELEC)=-19971.713 |
| E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=46.582 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0001 -----------------------
| Etotal =-15900.713 grad(E)=0.670 E(BOND)=540.706 E(ANGL)=184.183 |
| E(DIHE)=1494.363 E(IMPR)=72.596 E(VDW )=1732.308 E(ELEC)=-19972.329 |
| E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=46.555 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 101 ------ stepsize= 0.0002 -----------------------
| Etotal =-15901.508 grad(E)=0.545 E(BOND)=540.401 E(ANGL)=184.424 |
| E(DIHE)=1494.320 E(IMPR)=72.365 E(VDW )=1733.695 E(ELEC)=-19974.112 |
| E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=46.478 |
| 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= 102 ------ stepsize= 0.0000 -----------------------
| Etotal =-15901.531 grad(E)=0.640 E(BOND)=540.378 E(ANGL)=184.498 |
| E(DIHE)=1494.314 E(IMPR)=72.383 E(VDW )=1733.975 E(ELEC)=-19974.467 |
| E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=46.463 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 103 ------ stepsize= 0.0003 -----------------------
| Etotal =-15902.243 grad(E)=0.760 E(BOND)=540.234 E(ANGL)=184.645 |
| E(DIHE)=1494.100 E(IMPR)=72.441 E(VDW )=1735.562 E(ELEC)=-19976.524 |
| E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=46.409 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 104 ------ stepsize= 0.0000 -----------------------
| Etotal =-15902.244 grad(E)=0.727 E(BOND)=540.233 E(ANGL)=184.634 |
| E(DIHE)=1494.109 E(IMPR)=72.420 E(VDW )=1735.494 E(ELEC)=-19976.437 |
| E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=46.411 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 105 ------ stepsize= 0.0002 -----------------------
| Etotal =-15903.094 grad(E)=0.529 E(BOND)=540.467 E(ANGL)=184.635 |
| E(DIHE)=1494.103 E(IMPR)=72.337 E(VDW )=1737.005 E(ELEC)=-19978.888 |
| E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=46.398 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 106 ------ stepsize= 0.0001 -----------------------
| Etotal =-15903.127 grad(E)=0.631 E(BOND)=540.575 E(ANGL)=184.664 |
| E(DIHE)=1494.104 E(IMPR)=72.398 E(VDW )=1737.369 E(ELEC)=-19979.470 |
| E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=46.396 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 107 ------ stepsize= 0.0003 -----------------------
| Etotal =-15903.935 grad(E)=0.606 E(BOND)=541.083 E(ANGL)=184.587 |
| E(DIHE)=1494.161 E(IMPR)=72.338 E(VDW )=1738.760 E(ELEC)=-19982.150 |
| E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=46.448 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 108 ------ stepsize= 0.0001 -----------------------
| Etotal =-15903.974 grad(E)=0.754 E(BOND)=541.273 E(ANGL)=184.598 |
| E(DIHE)=1494.178 E(IMPR)=72.414 E(VDW )=1739.148 E(ELEC)=-19982.889 |
| E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=46.463 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 109 ------ stepsize= 0.0002 -----------------------
| Etotal =-15904.603 grad(E)=0.929 E(BOND)=541.977 E(ANGL)=184.760 |
| E(DIHE)=1494.218 E(IMPR)=72.323 E(VDW )=1740.780 E(ELEC)=-19986.079 |
| E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=46.546 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 110 ------ stepsize= 0.0000 -----------------------
| Etotal =-15904.648 grad(E)=0.723 E(BOND)=541.801 E(ANGL)=184.707 |
| E(DIHE)=1494.209 E(IMPR)=72.226 E(VDW )=1740.441 E(ELEC)=-19985.426 |
| E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=46.529 |
| 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= 111 ------ stepsize= 0.0002 -----------------------
| Etotal =-15905.448 grad(E)=0.510 E(BOND)=541.958 E(ANGL)=184.602 |
| E(DIHE)=1494.250 E(IMPR)=72.054 E(VDW )=1741.567 E(ELEC)=-19987.334 |
| E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=46.568 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 112 ------ stepsize= 0.0001 -----------------------
| Etotal =-15905.522 grad(E)=0.654 E(BOND)=542.084 E(ANGL)=184.603 |
| E(DIHE)=1494.269 E(IMPR)=72.118 E(VDW )=1742.032 E(ELEC)=-19988.107 |
| E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=46.586 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 113 ------ stepsize= 0.0003 -----------------------
| Etotal =-15906.280 grad(E)=0.568 E(BOND)=542.229 E(ANGL)=184.013 |
| E(DIHE)=1494.205 E(IMPR)=72.515 E(VDW )=1743.354 E(ELEC)=-19990.081 |
| E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=46.594 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 114 ------ stepsize= 0.0000 -----------------------
| Etotal =-15906.283 grad(E)=0.602 E(BOND)=542.250 E(ANGL)=183.983 |
| E(DIHE)=1494.201 E(IMPR)=72.564 E(VDW )=1743.440 E(ELEC)=-19990.206 |
| E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=46.595 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 115 ------ stepsize= 0.0003 -----------------------
| Etotal =-15907.014 grad(E)=0.577 E(BOND)=542.358 E(ANGL)=183.783 |
| E(DIHE)=1494.027 E(IMPR)=72.905 E(VDW )=1744.679 E(ELEC)=-19992.247 |
| E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=46.600 |
| 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= 116 ------ stepsize= 0.0000 -----------------------
| Etotal =-15907.027 grad(E)=0.660 E(BOND)=542.404 E(ANGL)=183.768 |
| E(DIHE)=1494.000 E(IMPR)=73.007 E(VDW )=1744.872 E(ELEC)=-19992.560 |
| E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=46.601 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 117 ------ stepsize= 0.0003 -----------------------
| Etotal =-15907.663 grad(E)=0.744 E(BOND)=542.434 E(ANGL)=184.141 |
| E(DIHE)=1494.023 E(IMPR)=72.711 E(VDW )=1746.263 E(ELEC)=-19994.739 |
| E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=46.619 |
| 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= 118 ------ stepsize= 0.0000 -----------------------
| Etotal =-15907.677 grad(E)=0.644 E(BOND)=542.411 E(ANGL)=184.081 |
| E(DIHE)=1494.019 E(IMPR)=72.691 E(VDW )=1746.085 E(ELEC)=-19994.465 |
| E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=46.617 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 119 ------ stepsize= 0.0002 -----------------------
| Etotal =-15908.450 grad(E)=0.538 E(BOND)=542.044 E(ANGL)=184.273 |
| E(DIHE)=1494.006 E(IMPR)=72.642 E(VDW )=1747.156 E(ELEC)=-19996.070 |
| E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=46.621 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 120 ------ stepsize= 0.0001 -----------------------
| Etotal =-15908.501 grad(E)=0.682 E(BOND)=541.977 E(ANGL)=184.370 |
| E(DIHE)=1494.004 E(IMPR)=72.732 E(VDW )=1747.513 E(ELEC)=-19996.595 |
| E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=46.623 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 121 ------ stepsize= 0.0003 -----------------------
| Etotal =-15909.123 grad(E)=0.881 E(BOND)=541.356 E(ANGL)=184.403 |
| E(DIHE)=1493.861 E(IMPR)=72.905 E(VDW )=1748.995 E(ELEC)=-19998.093 |
| E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=46.600 |
| 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= 122 ------ stepsize= -0.0001 -----------------------
| Etotal =-15909.163 grad(E)=0.695 E(BOND)=541.443 E(ANGL)=184.375 |
| E(DIHE)=1493.887 E(IMPR)=72.773 E(VDW )=1748.700 E(ELEC)=-19997.800 |
| E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=46.604 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 123 ------ stepsize= 0.0002 -----------------------
| Etotal =-15909.742 grad(E)=0.675 E(BOND)=541.013 E(ANGL)=184.342 |
| E(DIHE)=1493.791 E(IMPR)=72.652 E(VDW )=1749.929 E(ELEC)=-19998.898 |
| E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=46.582 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 124 ------ stepsize= 0.0000 -----------------------
| Etotal =-15909.751 grad(E)=0.595 E(BOND)=541.046 E(ANGL)=184.337 |
| E(DIHE)=1493.801 E(IMPR)=72.619 E(VDW )=1749.792 E(ELEC)=-19998.777 |
| E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=46.584 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 551192 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 125 ------ stepsize= 0.0002 -----------------------
| Etotal =-15910.363 grad(E)=0.416 E(BOND)=541.029 E(ANGL)=184.280 |
| E(DIHE)=1493.838 E(IMPR)=72.496 E(VDW )=1750.598 E(ELEC)=-20000.049 |
| E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=46.586 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 126 ------ stepsize= 0.0001 -----------------------
| Etotal =-15910.494 grad(E)=0.573 E(BOND)=541.114 E(ANGL)=184.299 |
| E(DIHE)=1493.869 E(IMPR)=72.546 E(VDW )=1751.189 E(ELEC)=-20000.966 |
| E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=46.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 127 ------ stepsize= 0.0003 -----------------------
| Etotal =-15911.211 grad(E)=0.583 E(BOND)=541.684 E(ANGL)=184.132 |
| E(DIHE)=1493.954 E(IMPR)=72.787 E(VDW )=1752.634 E(ELEC)=-20003.875 |
| E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=46.599 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 128 ------ stepsize= 0.0000 -----------------------
| Etotal =-15911.212 grad(E)=0.608 E(BOND)=541.716 E(ANGL)=184.129 |
| E(DIHE)=1493.958 E(IMPR)=72.811 E(VDW )=1752.696 E(ELEC)=-20003.998 |
| E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=46.600 |
| 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= 129 ------ stepsize= 0.0003 -----------------------
| Etotal =-15911.704 grad(E)=0.856 E(BOND)=542.410 E(ANGL)=184.299 |
| E(DIHE)=1493.860 E(IMPR)=72.998 E(VDW )=1754.158 E(ELEC)=-20006.898 |
| E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=46.614 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 130 ------ stepsize= -0.0001 -----------------------
| Etotal =-15911.758 grad(E)=0.633 E(BOND)=542.208 E(ANGL)=184.237 |
| E(DIHE)=1493.882 E(IMPR)=72.844 E(VDW )=1753.804 E(ELEC)=-20006.203 |
| E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=46.610 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 131 ------ stepsize= 0.0002 -----------------------
| Etotal =-15912.386 grad(E)=0.479 E(BOND)=542.556 E(ANGL)=184.534 |
| E(DIHE)=1493.811 E(IMPR)=72.400 E(VDW )=1754.782 E(ELEC)=-20007.921 |
| E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=46.600 |
| 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= 132 ------ stepsize= 0.0000 -----------------------
| Etotal =-15912.401 grad(E)=0.552 E(BOND)=542.642 E(ANGL)=184.602 |
| E(DIHE)=1493.799 E(IMPR)=72.374 E(VDW )=1754.956 E(ELEC)=-20008.224 |
| E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=46.599 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 133 ------ stepsize= 0.0003 -----------------------
| Etotal =-15912.957 grad(E)=0.583 E(BOND)=542.729 E(ANGL)=184.559 |
| E(DIHE)=1493.807 E(IMPR)=72.204 E(VDW )=1755.837 E(ELEC)=-20009.513 |
| E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=46.543 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 134 ------ stepsize= 0.0000 -----------------------
| Etotal =-15912.968 grad(E)=0.672 E(BOND)=542.763 E(ANGL)=184.565 |
| E(DIHE)=1493.809 E(IMPR)=72.220 E(VDW )=1755.981 E(ELEC)=-20009.722 |
| E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=46.534 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 135 ------ stepsize= 0.0002 -----------------------
| Etotal =-15913.454 grad(E)=0.620 E(BOND)=543.020 E(ANGL)=184.670 |
| E(DIHE)=1493.766 E(IMPR)=72.172 E(VDW )=1756.976 E(ELEC)=-20011.429 |
| E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=46.467 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 136 ------ stepsize= 0.0000 -----------------------
| Etotal =-15913.464 grad(E)=0.536 E(BOND)=542.974 E(ANGL)=184.648 |
| E(DIHE)=1493.771 E(IMPR)=72.131 E(VDW )=1756.850 E(ELEC)=-20011.215 |
| E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=46.475 |
| 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 =-15913.955 grad(E)=0.380 E(BOND)=543.062 E(ANGL)=184.843 |
| E(DIHE)=1493.792 E(IMPR)=72.035 E(VDW )=1757.356 E(ELEC)=-20012.388 |
| E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=46.462 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 138 ------ stepsize= 0.0002 -----------------------
| Etotal =-15914.170 grad(E)=0.533 E(BOND)=543.309 E(ANGL)=185.182 |
| E(DIHE)=1493.819 E(IMPR)=72.050 E(VDW )=1757.990 E(ELEC)=-20013.830 |
| E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=46.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 139 ------ stepsize= 0.0004 -----------------------
| Etotal =-15914.542 grad(E)=0.921 E(BOND)=543.268 E(ANGL)=185.399 |
| E(DIHE)=1493.779 E(IMPR)=72.481 E(VDW )=1758.995 E(ELEC)=-20015.729 |
| E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=46.418 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 140 ------ stepsize= -0.0001 -----------------------
| Etotal =-15914.646 grad(E)=0.604 E(BOND)=543.237 E(ANGL)=185.305 |
| E(DIHE)=1493.790 E(IMPR)=72.198 E(VDW )=1758.671 E(ELEC)=-20015.126 |
| E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=46.427 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 141 ------ stepsize= 0.0002 -----------------------
| Etotal =-15915.206 grad(E)=0.476 E(BOND)=542.963 E(ANGL)=185.167 |
| E(DIHE)=1493.764 E(IMPR)=72.131 E(VDW )=1759.307 E(ELEC)=-20015.788 |
| E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=46.387 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 142 ------ stepsize= 0.0000 -----------------------
| Etotal =-15915.224 grad(E)=0.563 E(BOND)=542.934 E(ANGL)=185.154 |
| E(DIHE)=1493.758 E(IMPR)=72.168 E(VDW )=1759.444 E(ELEC)=-20015.927 |
| E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=46.379 |
| 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= 143 ------ stepsize= 0.0003 -----------------------
| Etotal =-15915.771 grad(E)=0.516 E(BOND)=542.589 E(ANGL)=185.038 |
| E(DIHE)=1493.660 E(IMPR)=72.268 E(VDW )=1760.116 E(ELEC)=-20016.639 |
| E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=46.320 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 144 ------ stepsize= 0.0000 -----------------------
| Etotal =-15915.776 grad(E)=0.566 E(BOND)=542.566 E(ANGL)=185.033 |
| E(DIHE)=1493.651 E(IMPR)=72.308 E(VDW )=1760.185 E(ELEC)=-20016.711 |
| E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=46.314 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 145 ------ stepsize= 0.0003 -----------------------
| Etotal =-15916.312 grad(E)=0.626 E(BOND)=542.385 E(ANGL)=185.234 |
| E(DIHE)=1493.665 E(IMPR)=72.196 E(VDW )=1760.998 E(ELEC)=-20017.934 |
| E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=46.271 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 146 ------ stepsize= 0.0000 -----------------------
| Etotal =-15916.313 grad(E)=0.608 E(BOND)=542.386 E(ANGL)=185.226 |
| E(DIHE)=1493.664 E(IMPR)=72.191 E(VDW )=1760.975 E(ELEC)=-20017.899 |
| E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=46.272 |
| 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= 147 ------ stepsize= 0.0002 -----------------------
| Etotal =-15916.704 grad(E)=0.687 E(BOND)=542.455 E(ANGL)=185.571 |
| E(DIHE)=1493.591 E(IMPR)=72.163 E(VDW )=1761.762 E(ELEC)=-20019.368 |
| E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=46.256 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 148 ------ stepsize= 0.0000 -----------------------
| Etotal =-15916.735 grad(E)=0.524 E(BOND)=542.419 E(ANGL)=185.485 |
| E(DIHE)=1493.606 E(IMPR)=72.092 E(VDW )=1761.592 E(ELEC)=-20019.055 |
| E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=46.259 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 149 ------ stepsize= 0.0002 -----------------------
| Etotal =-15917.184 grad(E)=0.358 E(BOND)=542.461 E(ANGL)=185.502 |
| E(DIHE)=1493.511 E(IMPR)=72.135 E(VDW )=1762.028 E(ELEC)=-20019.945 |
| E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=46.260 |
| 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= 150 ------ stepsize= 0.0001 -----------------------
| Etotal =-15917.286 grad(E)=0.487 E(BOND)=542.577 E(ANGL)=185.560 |
| E(DIHE)=1493.441 E(IMPR)=72.263 E(VDW )=1762.363 E(ELEC)=-20020.616 |
| E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=46.262 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 151 ------ stepsize= 0.0003 -----------------------
| Etotal =-15917.694 grad(E)=0.629 E(BOND)=542.671 E(ANGL)=185.282 |
| E(DIHE)=1493.435 E(IMPR)=72.276 E(VDW )=1763.073 E(ELEC)=-20021.516 |
| E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=46.245 |
| 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= 152 ------ stepsize= 0.0000 -----------------------
| Etotal =-15917.702 grad(E)=0.546 E(BOND)=542.645 E(ANGL)=185.310 |
| E(DIHE)=1493.435 E(IMPR)=72.237 E(VDW )=1762.982 E(ELEC)=-20021.402 |
| E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=46.247 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 153 ------ stepsize= 0.0002 -----------------------
| Etotal =-15918.172 grad(E)=0.425 E(BOND)=542.813 E(ANGL)=185.005 |
| E(DIHE)=1493.347 E(IMPR)=72.377 E(VDW )=1763.581 E(ELEC)=-20022.343 |
| E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=46.234 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 154 ------ stepsize= 0.0000 -----------------------
| Etotal =-15918.180 grad(E)=0.481 E(BOND)=542.855 E(ANGL)=184.971 |
| E(DIHE)=1493.335 E(IMPR)=72.429 E(VDW )=1763.670 E(ELEC)=-20022.481 |
| E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=46.233 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 155 ------ stepsize= 0.0003 -----------------------
| Etotal =-15918.644 grad(E)=0.387 E(BOND)=543.097 E(ANGL)=184.973 |
| E(DIHE)=1493.313 E(IMPR)=72.374 E(VDW )=1764.181 E(ELEC)=-20023.664 |
| E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=46.264 |
| 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= 156 ------ stepsize= 0.0001 -----------------------
| Etotal =-15918.675 grad(E)=0.490 E(BOND)=543.213 E(ANGL)=184.996 |
| E(DIHE)=1493.307 E(IMPR)=72.417 E(VDW )=1764.356 E(ELEC)=-20024.058 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=46.275 |
| 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= 157 ------ stepsize= 0.0003 -----------------------
| Etotal =-15919.064 grad(E)=0.655 E(BOND)=543.516 E(ANGL)=185.096 |
| E(DIHE)=1493.268 E(IMPR)=72.468 E(VDW )=1765.067 E(ELEC)=-20025.728 |
| E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=46.386 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 158 ------ stepsize= -0.0001 -----------------------
| Etotal =-15919.083 grad(E)=0.532 E(BOND)=543.442 E(ANGL)=185.066 |
| E(DIHE)=1493.274 E(IMPR)=72.408 E(VDW )=1764.940 E(ELEC)=-20025.434 |
| E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=46.366 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 159 ------ stepsize= 0.0002 -----------------------
| Etotal =-15919.429 grad(E)=0.599 E(BOND)=543.431 E(ANGL)=184.949 |
| E(DIHE)=1493.305 E(IMPR)=72.435 E(VDW )=1765.526 E(ELEC)=-20026.423 |
| E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=46.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 160 ------ stepsize= 0.0000 -----------------------
| Etotal =-15919.437 grad(E)=0.517 E(BOND)=543.422 E(ANGL)=184.958 |
| E(DIHE)=1493.301 E(IMPR)=72.397 E(VDW )=1765.449 E(ELEC)=-20026.295 |
| E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=46.462 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 161 ------ stepsize= 0.0002 -----------------------
| Etotal =-15919.845 grad(E)=0.373 E(BOND)=543.178 E(ANGL)=184.730 |
| E(DIHE)=1493.312 E(IMPR)=72.393 E(VDW )=1765.873 E(ELEC)=-20026.735 |
| E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=46.550 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 162 ------ stepsize= 0.0001 -----------------------
| Etotal =-15919.866 grad(E)=0.456 E(BOND)=543.133 E(ANGL)=184.681 |
| E(DIHE)=1493.316 E(IMPR)=72.442 E(VDW )=1765.995 E(ELEC)=-20026.859 |
| E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=46.575 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 163 ------ stepsize= 0.0003 -----------------------
| Etotal =-15920.281 grad(E)=0.377 E(BOND)=542.870 E(ANGL)=184.464 |
| E(DIHE)=1493.311 E(IMPR)=72.521 E(VDW )=1766.349 E(ELEC)=-20027.287 |
| E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=46.658 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 164 ------ stepsize= 0.0001 -----------------------
| Etotal =-15920.307 grad(E)=0.475 E(BOND)=542.817 E(ANGL)=184.415 |
| E(DIHE)=1493.311 E(IMPR)=72.597 E(VDW )=1766.464 E(ELEC)=-20027.422 |
| E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=46.685 |
| 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= 165 ------ stepsize= 0.0003 -----------------------
| Etotal =-15920.618 grad(E)=0.651 E(BOND)=542.687 E(ANGL)=184.546 |
| E(DIHE)=1493.325 E(IMPR)=72.522 E(VDW )=1766.847 E(ELEC)=-20028.151 |
| E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=46.769 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 166 ------ stepsize= -0.0001 -----------------------
| Etotal =-15920.648 grad(E)=0.492 E(BOND)=542.697 E(ANGL)=184.503 |
| E(DIHE)=1493.321 E(IMPR)=72.475 E(VDW )=1766.758 E(ELEC)=-20027.986 |
| E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=46.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 167 ------ stepsize= 0.0002 -----------------------
| Etotal =-15921.048 grad(E)=0.373 E(BOND)=542.609 E(ANGL)=184.708 |
| E(DIHE)=1493.385 E(IMPR)=72.285 E(VDW )=1767.005 E(ELEC)=-20028.658 |
| E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=46.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 168 ------ stepsize= 0.0000 -----------------------
| Etotal =-15921.061 grad(E)=0.441 E(BOND)=542.610 E(ANGL)=184.764 |
| E(DIHE)=1493.400 E(IMPR)=72.282 E(VDW )=1767.060 E(ELEC)=-20028.801 |
| E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=46.779 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 169 ------ stepsize= 0.0003 -----------------------
| Etotal =-15921.425 grad(E)=0.461 E(BOND)=542.433 E(ANGL)=184.750 |
| E(DIHE)=1493.431 E(IMPR)=72.257 E(VDW )=1767.289 E(ELEC)=-20029.139 |
| E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=46.733 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 170 ------ stepsize= 0.0000 -----------------------
| Etotal =-15921.429 grad(E)=0.507 E(BOND)=542.423 E(ANGL)=184.753 |
| E(DIHE)=1493.434 E(IMPR)=72.274 E(VDW )=1767.314 E(ELEC)=-20029.175 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=46.729 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 171 ------ stepsize= 0.0002 -----------------------
| Etotal =-15921.702 grad(E)=0.588 E(BOND)=542.382 E(ANGL)=184.701 |
| E(DIHE)=1493.499 E(IMPR)=72.228 E(VDW )=1767.514 E(ELEC)=-20029.481 |
| E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=46.656 |
| 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= 172 ------ stepsize= 0.0000 -----------------------
| Etotal =-15921.721 grad(E)=0.456 E(BOND)=542.376 E(ANGL)=184.704 |
| E(DIHE)=1493.486 E(IMPR)=72.188 E(VDW )=1767.472 E(ELEC)=-20029.419 |
| E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=46.671 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 173 ------ stepsize= 0.0002 -----------------------
| Etotal =-15922.047 grad(E)=0.308 E(BOND)=542.452 E(ANGL)=184.676 |
| E(DIHE)=1493.479 E(IMPR)=72.180 E(VDW )=1767.546 E(ELEC)=-20029.818 |
| E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=46.624 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 174 ------ stepsize= 0.0001 -----------------------
| Etotal =-15922.103 grad(E)=0.411 E(BOND)=542.543 E(ANGL)=184.682 |
| E(DIHE)=1493.476 E(IMPR)=72.249 E(VDW )=1767.596 E(ELEC)=-20030.064 |
| E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=46.596 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 175 ------ stepsize= 0.0003 -----------------------
| Etotal =-15922.489 grad(E)=0.329 E(BOND)=542.907 E(ANGL)=184.604 |
| E(DIHE)=1493.480 E(IMPR)=72.463 E(VDW )=1767.696 E(ELEC)=-20031.023 |
| E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=46.548 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 176 ------ stepsize= 0.0001 -----------------------
| Etotal =-15922.514 grad(E)=0.415 E(BOND)=543.059 E(ANGL)=184.599 |
| E(DIHE)=1493.483 E(IMPR)=72.573 E(VDW )=1767.731 E(ELEC)=-20031.334 |
| E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=46.533 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 177 ------ stepsize= 0.0004 -----------------------
| Etotal =-15922.780 grad(E)=0.668 E(BOND)=543.462 E(ANGL)=184.738 |
| E(DIHE)=1493.493 E(IMPR)=72.743 E(VDW )=1767.916 E(ELEC)=-20032.408 |
| E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=46.452 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 178 ------ stepsize= -0.0001 -----------------------
| Etotal =-15922.818 grad(E)=0.482 E(BOND)=543.333 E(ANGL)=184.686 |
| E(DIHE)=1493.489 E(IMPR)=72.635 E(VDW )=1767.866 E(ELEC)=-20032.129 |
| E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=46.473 |
| E(COUP)=0.000 E(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 =-15923.150 grad(E)=0.353 E(BOND)=543.531 E(ANGL)=184.797 |
| E(DIHE)=1493.445 E(IMPR)=72.665 E(VDW )=1767.959 E(ELEC)=-20032.768 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=46.402 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 180 ------ stepsize= 0.0000 -----------------------
| Etotal =-15923.153 grad(E)=0.386 E(BOND)=543.559 E(ANGL)=184.814 |
| E(DIHE)=1493.440 E(IMPR)=72.685 E(VDW )=1767.969 E(ELEC)=-20032.833 |
| E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=46.395 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 181 ------ stepsize= 0.0002 -----------------------
| Etotal =-15923.431 grad(E)=0.363 E(BOND)=543.500 E(ANGL)=184.775 |
| E(DIHE)=1493.436 E(IMPR)=72.630 E(VDW )=1768.022 E(ELEC)=-20032.976 |
| E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=46.342 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 182 ------ stepsize= 0.0001 -----------------------
| Etotal =-15923.457 grad(E)=0.490 E(BOND)=543.499 E(ANGL)=184.775 |
| E(DIHE)=1493.435 E(IMPR)=72.652 E(VDW )=1768.046 E(ELEC)=-20033.035 |
| E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=46.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 183 ------ stepsize= 0.0002 -----------------------
| Etotal =-15923.704 grad(E)=0.484 E(BOND)=543.453 E(ANGL)=184.810 |
| E(DIHE)=1493.463 E(IMPR)=72.498 E(VDW )=1768.179 E(ELEC)=-20033.220 |
| E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=46.251 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 184 ------ stepsize= 0.0000 -----------------------
| Etotal =-15923.713 grad(E)=0.398 E(BOND)=543.451 E(ANGL)=184.798 |
| E(DIHE)=1493.458 E(IMPR)=72.491 E(VDW )=1768.156 E(ELEC)=-20033.190 |
| E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=46.262 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 185 ------ stepsize= 0.0002 -----------------------
| Etotal =-15923.972 grad(E)=0.280 E(BOND)=543.385 E(ANGL)=184.865 |
| E(DIHE)=1493.459 E(IMPR)=72.448 E(VDW )=1768.256 E(ELEC)=-20033.447 |
| E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=46.234 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 186 ------ stepsize= 0.0002 -----------------------
| Etotal =-15924.077 grad(E)=0.392 E(BOND)=543.378 E(ANGL)=184.986 |
| E(DIHE)=1493.462 E(IMPR)=72.465 E(VDW )=1768.377 E(ELEC)=-20033.742 |
| E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=46.202 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 187 ------ stepsize= 0.0004 -----------------------
| Etotal =-15924.328 grad(E)=0.524 E(BOND)=543.284 E(ANGL)=185.114 |
| E(DIHE)=1493.521 E(IMPR)=72.484 E(VDW )=1768.511 E(ELEC)=-20034.200 |
| E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=46.167 |
| 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= 188 ------ stepsize= -0.0001 -----------------------
| Etotal =-15924.351 grad(E)=0.397 E(BOND)=543.287 E(ANGL)=185.074 |
| E(DIHE)=1493.507 E(IMPR)=72.433 E(VDW )=1768.479 E(ELEC)=-20034.098 |
| E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=46.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 189 ------ stepsize= 0.0003 -----------------------
| Etotal =-15924.635 grad(E)=0.389 E(BOND)=543.077 E(ANGL)=185.038 |
| E(DIHE)=1493.543 E(IMPR)=72.469 E(VDW )=1768.591 E(ELEC)=-20034.335 |
| E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=46.155 |
| 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= 190 ------ stepsize= 0.0000 -----------------------
| Etotal =-15924.635 grad(E)=0.403 E(BOND)=543.072 E(ANGL)=185.038 |
| E(DIHE)=1493.544 E(IMPR)=72.475 E(VDW )=1768.595 E(ELEC)=-20034.343 |
| E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=46.155 |
| 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= 191 ------ stepsize= 0.0003 -----------------------
| Etotal =-15924.864 grad(E)=0.497 E(BOND)=542.879 E(ANGL)=184.964 |
| E(DIHE)=1493.486 E(IMPR)=72.532 E(VDW )=1768.766 E(ELEC)=-20034.469 |
| E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=46.145 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 192 ------ stepsize= 0.0000 -----------------------
| Etotal =-15924.873 grad(E)=0.411 E(BOND)=542.901 E(ANGL)=184.970 |
| E(DIHE)=1493.495 E(IMPR)=72.494 E(VDW )=1768.738 E(ELEC)=-20034.449 |
| E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=46.146 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 193 ------ stepsize= 0.0002 -----------------------
| Etotal =-15925.149 grad(E)=0.349 E(BOND)=542.869 E(ANGL)=185.010 |
| E(DIHE)=1493.475 E(IMPR)=72.459 E(VDW )=1768.871 E(ELEC)=-20034.794 |
| E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=46.154 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 194 ------ stepsize= 0.0000 -----------------------
| Etotal =-15925.156 grad(E)=0.407 E(BOND)=542.876 E(ANGL)=185.026 |
| E(DIHE)=1493.471 E(IMPR)=72.473 E(VDW )=1768.897 E(ELEC)=-20034.858 |
| E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=46.155 |
| 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= 195 ------ stepsize= 0.0003 -----------------------
| Etotal =-15925.358 grad(E)=0.543 E(BOND)=543.031 E(ANGL)=185.222 |
| E(DIHE)=1493.490 E(IMPR)=72.425 E(VDW )=1769.062 E(ELEC)=-20035.581 |
| E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=46.182 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 196 ------ stepsize= -0.0001 -----------------------
| Etotal =-15925.374 grad(E)=0.419 E(BOND)=542.987 E(ANGL)=185.174 |
| E(DIHE)=1493.486 E(IMPR)=72.396 E(VDW )=1769.026 E(ELEC)=-20035.427 |
| E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=46.176 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 197 ------ stepsize= 0.0002 -----------------------
| Etotal =-15925.657 grad(E)=0.280 E(BOND)=543.182 E(ANGL)=185.261 |
| E(DIHE)=1493.482 E(IMPR)=72.238 E(VDW )=1769.170 E(ELEC)=-20036.031 |
| E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=46.205 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 198 ------ stepsize= 0.0001 -----------------------
| Etotal =-15925.686 grad(E)=0.359 E(BOND)=543.302 E(ANGL)=185.317 |
| E(DIHE)=1493.481 E(IMPR)=72.207 E(VDW )=1769.235 E(ELEC)=-20036.296 |
| E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=46.217 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 199 ------ stepsize= 0.0003 -----------------------
| Etotal =-15925.958 grad(E)=0.319 E(BOND)=543.430 E(ANGL)=185.074 |
| E(DIHE)=1493.407 E(IMPR)=72.393 E(VDW )=1769.376 E(ELEC)=-20036.730 |
| E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=46.245 |
| 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= 200 ------ stepsize= 0.0001 -----------------------
| Etotal =-15925.969 grad(E)=0.386 E(BOND)=543.477 E(ANGL)=185.025 |
| E(DIHE)=1493.391 E(IMPR)=72.465 E(VDW )=1769.411 E(ELEC)=-20036.835 |
| E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=46.252 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR>
X-PLOR> {*==========================================================================*}
X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*}
X-PLOR> {*==========================================================================*}
X-PLOR>
X-PLOR> print threshold=$accept.noe noe
NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe = $violations)
EVALUATE: symbol $V_NOE set to 0.000000E+00 (real)
X-PLOR> print threshold=0.5 noe
NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.5 = $violations)
EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.4 noe
NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 0 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.4 = $violations)
EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.3 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.382
NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.3 = $violations)
EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real)
X-PLOR> print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 37 ==========
set-i-atoms
3 ASN HN
set-j-atoms
3 ASN HB1
R<average>= 3.397 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.227 E(NOE)= 2.569
========== spectrum 1 restraint 144 ==========
set-i-atoms
21 CYS HB2
set-j-atoms
34 HIS HE1
R<average>= 4.017 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.287 E(NOE)= 4.105
========== spectrum 1 restraint 152 ==========
set-i-atoms
31 LEU HG
set-j-atoms
32 LYS HN
R<average>= 4.569 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.219 E(NOE)= 2.389
========== spectrum 1 restraint 508 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG2
R<average>= 3.884 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.214 E(NOE)= 2.287
========== spectrum 1 restraint 518 ==========
set-i-atoms
31 LEU HG
set-j-atoms
35 PHE HZ
R<average>= 3.755 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.275 E(NOE)= 3.787
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.382
NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.2 = $violations)
EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real)
X-PLOR> print threshold=0.1 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 5 ==========
set-i-atoms
29 THR HA
set-j-atoms
29 THR HB
R<average>= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.842
========== spectrum 1 restraint 22 ==========
set-i-atoms
44 LEU HN
set-j-atoms
44 LEU HB1
R<average>= 3.499 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.169 E(NOE)= 1.437
========== spectrum 1 restraint 37 ==========
set-i-atoms
3 ASN HN
set-j-atoms
3 ASN HB1
R<average>= 3.397 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.227 E(NOE)= 2.569
========== spectrum 1 restraint 42 ==========
set-i-atoms
33 THR HA
set-j-atoms
33 THR HB
R<average>= 2.990 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.160 E(NOE)= 1.276
========== spectrum 1 restraint 64 ==========
set-i-atoms
30 ASN HN
set-j-atoms
30 ASN HB1
R<average>= 3.413 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.143 E(NOE)= 1.018
========== spectrum 1 restraint 74 ==========
set-i-atoms
47 LEU HA
set-j-atoms
47 LEU HB1
R<average>= 2.959 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.159 E(NOE)= 1.271
========== spectrum 1 restraint 82 ==========
set-i-atoms
40 HIS HA
set-j-atoms
43 ARG HN
R<average>= 3.259 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.119 E(NOE)= 0.712
========== spectrum 1 restraint 93 ==========
set-i-atoms
17 ARG HB1
set-j-atoms
18 CYS HN
R<average>= 3.667 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.147 E(NOE)= 1.076
========== spectrum 1 restraint 109 ==========
set-i-atoms
19 LEU HB1
set-j-atoms
19 LEU HG
R<average>= 2.965 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.135 E(NOE)= 0.913
========== spectrum 1 restraint 144 ==========
set-i-atoms
21 CYS HB2
set-j-atoms
34 HIS HE1
R<average>= 4.017 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.287 E(NOE)= 4.105
========== spectrum 1 restraint 152 ==========
set-i-atoms
31 LEU HG
set-j-atoms
32 LYS HN
R<average>= 4.569 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.219 E(NOE)= 2.389
========== spectrum 1 restraint 185 ==========
set-i-atoms
18 CYS HB1
set-j-atoms
31 LEU HG
R<average>= 5.505 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.165 E(NOE)= 1.365
========== spectrum 1 restraint 195 ==========
set-i-atoms
16 HIS HB2
set-j-atoms
31 LEU HG
R<average>= 4.485 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.105 E(NOE)= 0.549
========== spectrum 1 restraint 196 ==========
set-i-atoms
43 ARG HA
set-j-atoms
43 ARG HD2
R<average>= 3.781 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.111 E(NOE)= 0.621
========== spectrum 1 restraint 208 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG1
R<average>= 3.808 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.138 E(NOE)= 0.955
========== spectrum 1 restraint 256 ==========
set-i-atoms
1 ASP HB2
set-j-atoms
4 ALA HB1
4 ALA HB2
4 ALA HB3
R<average>= 5.724 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.154 E(NOE)= 1.184
========== spectrum 1 restraint 257 ==========
set-i-atoms
54 GLN HA
set-j-atoms
57 ALA HB1
57 ALA HB2
57 ALA HB3
R<average>= 4.449 NOE= 0.00 (- 0.00/+ 4.33) Delta= -0.119 E(NOE)= 0.709
========== spectrum 1 restraint 284 ==========
set-i-atoms
66 TYR HN
set-j-atoms
66 TYR HB1
R<average>= 3.452 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.152 E(NOE)= 1.152
========== spectrum 1 restraint 306 ==========
set-i-atoms
61 ALA HN
set-j-atoms
62 GLY HN
R<average>= 3.274 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.104 E(NOE)= 0.541
========== spectrum 1 restraint 318 ==========
set-i-atoms
26 ILE HN
set-j-atoms
26 ILE HB
R<average>= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.709
========== spectrum 1 restraint 344 ==========
set-i-atoms
15 LEU HN
set-j-atoms
15 LEU HB1
R<average>= 3.559 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.109 E(NOE)= 0.597
========== spectrum 1 restraint 386 ==========
set-i-atoms
24 TYR HN
set-j-atoms
24 TYR HB1
R<average>= 3.514 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.184 E(NOE)= 1.687
========== spectrum 1 restraint 405 ==========
set-i-atoms
16 HIS HN
set-j-atoms
17 ARG HN
R<average>= 3.917 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.127 E(NOE)= 0.806
========== spectrum 1 restraint 508 ==========
set-i-atoms
40 HIS HD2
set-j-atoms
41 LYS HG2
R<average>= 3.884 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.214 E(NOE)= 2.287
========== spectrum 1 restraint 518 ==========
set-i-atoms
31 LEU HG
set-j-atoms
35 PHE HZ
R<average>= 3.755 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.275 E(NOE)= 3.787
========== spectrum 1 restraint 695 ==========
set-i-atoms
34 HIS HE1
set-j-atoms
40 HIS HB1
40 HIS HB2
R<average>= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.382
========== spectrum 1 restraint 699 ==========
set-i-atoms
35 PHE HB1
35 PHE HB2
set-j-atoms
40 HIS HD2
R<average>= 3.738 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.118 E(NOE)= 0.695
========== spectrum 1 restraint 742 ==========
set-i-atoms
42 LYS HG1
42 LYS HG2
set-j-atoms
44 LEU HN
R<average>= 4.813 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.143 E(NOE)= 1.029
========== spectrum 1 restraint 802 ==========
set-i-atoms
58 GLU HN
set-j-atoms
58 GLU HG1
58 GLU HG2
R<average>= 4.044 NOE= 0.00 (- 0.00/+ 3.93) Delta= -0.114 E(NOE)= 0.649
NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 29 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 29 of 793 NOEs
X-PLOR> evaluate ($v_noe_0.1 = $violations)
EVALUATE: symbol $V_NOE_0.1 set to 29.0000 (real)
X-PLOR> evaluate ($rms_noe = $result)
EVALUATE: symbol $RMS_NOE set to 0.341543E-01 (real)
X-PLOR>
X-PLOR> print threshold=$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= 0.549
X-PLOR> evaluate ($rms_cdih=$result)
EVALUATE: symbol $RMS_CDIH set to 0.549138 (real)
X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 16 C | 17 N ) 1.267 1.329 -0.062 0.975 250.000
( 17 C | 18 N ) 1.275 1.329 -0.054 0.723 250.000
( 21 CB | 21 SG ) 1.737 1.808 -0.071 1.274 250.000
( 40 CB | 40 CG ) 1.436 1.497 -0.061 0.940 250.000
( 40 CG | 40 CD2 ) 1.292 1.354 -0.062 0.949 250.000
( 40 CA | 40 C ) 1.474 1.525 -0.051 0.658 250.000
( 40 C | 41 N ) 1.270 1.329 -0.059 0.877 250.000
( 43 CB | 43 CG ) 1.573 1.520 0.053 0.698 250.000
( 66 N | 66 CA ) 1.408 1.458 -0.050 0.626 250.000
( 68 ZN1 | 34 NE2 ) 1.942 2.000 -0.058 0.840 250.000
( 68 ZN1 | 40 NE2 ) 1.930 2.000 -0.070 1.227 250.000
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 11
RMS deviation= 0.020
X-PLOR> evaluate ($rms_bonds=$result)
EVALUATE: symbol $RMS_BONDS set to 0.201751E-01 (real)
X-PLOR> evaluate ($v_bonds = $violations)
EVALUATE: symbol $V_BONDS set to 11.0000 (real)
X-PLOR> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 1 HB2 | 1 CB | 1 CG ) 102.891 108.588 -5.697 0.494 50.000
( 3 HN | 3 N | 3 CA ) 112.422 119.237 -6.814 0.707 50.000
( 17 CZ | 17 NH2 | 17 HH21) 125.294 119.999 5.295 0.427 50.000
( 17 HH21| 17 NH2 | 17 HH22) 114.277 120.002 -5.724 0.499 50.000
( 18 N | 18 CA | 18 C ) 104.916 111.140 -6.223 2.950 250.000
( 21 CA | 21 CB | 21 HB2 ) 119.740 109.283 10.457 1.665 50.000
( 21 HB2 | 21 CB | 21 SG ) 100.624 107.919 -7.294 0.810 50.000
( 34 ND1 | 34 CE1 | 34 HE1 ) 133.580 125.838 7.742 0.913 50.000
( 34 HE1 | 34 CE1 | 34 NE2 ) 117.116 125.838 -8.722 1.159 50.000
( 35 CA | 35 CB | 35 HB1 ) 103.805 109.283 -5.478 0.457 50.000
( 40 HB2 | 40 CB | 40 CG ) 99.060 108.120 -9.059 1.250 50.000
( 40 CG | 40 CD2 | 40 HD2 ) 118.367 126.403 -8.036 0.984 50.000
( 40 HD2 | 40 CD2 | 40 NE2 ) 135.592 126.436 9.156 1.277 50.000
( 41 CB | 41 CG | 41 HG2 ) 113.775 108.724 5.052 0.389 50.000
( 41 HG1 | 41 CG | 41 HG2 ) 101.008 109.407 -8.399 1.074 50.000
( 41 HG2 | 41 CG | 41 CD ) 113.982 108.724 5.258 0.421 50.000
( 47 CA | 47 CB | 47 HB1 ) 102.552 109.283 -6.732 0.690 50.000
( 51 N | 51 CA | 51 C ) 117.834 111.908 5.926 2.674 250.000
( 52 N | 52 CA | 52 C ) 105.611 111.140 -5.529 2.328 250.000
( 56 CB | 56 CA | 56 C ) 115.312 110.109 5.203 2.061 250.000
( 18 SG | 68 ZN1 | 40 NE2 ) 117.478 111.000 6.478 3.196 250.000
( 21 SG | 68 ZN1 | 40 NE2 ) 99.881 111.000 -11.119 9.415 250.000
( 34 NE2 | 68 ZN1 | 40 NE2 ) 105.169 111.800 -6.631 3.348 250.000
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 23
RMS deviation= 1.205
X-PLOR> evaluate ($rms_angles=$result)
EVALUATE: symbol $RMS_ANGLES set to 1.20537 (real)
X-PLOR> evaluate ($v_angles = $violations)
EVALUATE: symbol $V_ANGLES set to 23.0000 (real)
X-PLOR> print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 3 CA | 3 C | 4 N | 4 CA ) 171.559 180.000 8.441 2.170 100.000 0
( 7 CA | 7 C | 8 N | 8 CA ) -174.213 180.000 -5.787 1.020 100.000 0
( 17 CA | 17 C | 18 N | 18 CA ) 171.754 180.000 8.246 2.071 100.000 0
( 18 CA | 18 C | 19 N | 19 CA ) -172.441 180.000 -7.559 1.740 100.000 0
( 23 CA | 23 C | 24 N | 24 CA ) -174.796 180.000 -5.204 0.825 100.000 0
( 29 CA | 29 C | 30 N | 30 CA ) 174.753 180.000 5.247 0.839 100.000 0
( 35 CA | 35 C | 36 N | 36 CA ) 174.192 180.000 5.808 1.027 100.000 0
( 36 CA | 36 C | 37 N | 37 CA ) 174.450 180.000 5.550 0.938 100.000 0
( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.894 -0.024 10.870 10.798 300.000 0
( 41 CA | 41 C | 42 N | 42 CA ) 170.227 180.000 9.773 2.910 100.000 0
( 52 CA | 52 C | 53 N | 53 CA ) -174.043 180.000 -5.957 1.081 100.000 0
( 57 CA | 57 C | 58 N | 58 CA ) -173.168 180.000 -6.832 1.422 100.000 0
( 58 CA | 58 C | 59 N | 59 CA ) -171.181 180.000 -8.819 2.369 100.000 0
( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.256 180.000 6.744 4.156 300.000 0
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 14
RMS deviation= 1.590
X-PLOR> evaluate ($rms_impropers=$result)
EVALUATE: symbol $RMS_IMPROPERS set to 1.58958 (real)
X-PLOR> evaluate ($v_impropers = $violations)
EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real)
X-PLOR>
X-PLOR> if ($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 4138
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 1042 atoms have been selected out of 4138
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 80640 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-1984.382 grad(E)=2.452 E(BOND)=41.635 E(ANGL)=144.990 |
| E(DIHE)=298.678 E(IMPR)=72.465 E(VDW )=-188.367 E(ELEC)=-2400.881 |
| E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=46.252 |
| 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 |
-------------------------------------------------------------------------------
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 4138
ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_10.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= 4138 current= 0
HEAP: maximum use= 2284598 current use= 822672
X-PLOR: total CPU time= 727.6800 s
X-PLOR: entry time at 23:05:13 23-Mar-05
X-PLOR: exit time at 23:17:21 23-Mar-05