XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 4-Feb-06 11:43:28 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE: 4-Feb-06 10:48:33 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at5g39720/9valid/77/analyzed_input/analyzed_17.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4338.38 COOR>REMARK E-NOE_restraints: 67.1731 COOR>REMARK E-CDIH_restraints: 8.82584 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.598934E-02 COOR>REMARK RMS-CDIH_restraints: 0.875497 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 2 3 19 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 4-Feb-06 11:33:09 created by user: COOR>ATOM 1 HA1 GLY 1 23.536 10.377 17.284 1.00 38.05 COOR>ATOM 2 HA2 GLY 1 23.855 8.767 17.913 1.00 38.05 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 32.527000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.445000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 47.213000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.626000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.331000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.078000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3508(MAXA= 36000) NBOND= 3304(MAXB= 36000) NTHETA= 5351(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3043(MAXA= 36000) NBOND= 2994(MAXB= 36000) NTHETA= 5196(MAXT= 36000) NGRP= 258(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3426(MAXB= 36000) NTHETA= 5412(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3121(MAXA= 36000) NBOND= 3046(MAXB= 36000) NTHETA= 5222(MAXT= 36000) NGRP= 284(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3478(MAXB= 36000) NTHETA= 5438(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 5291(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3616(MAXB= 36000) NTHETA= 5507(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4090(MAXA= 36000) NBOND= 3692(MAXB= 36000) NTHETA= 5545(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4090(MAXA= 36000) NBOND= 3692(MAXB= 36000) NTHETA= 5545(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4090(MAXA= 36000) NBOND= 3692(MAXB= 36000) NTHETA= 5545(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3478(MAXA= 36000) NBOND= 3284(MAXB= 36000) NTHETA= 5341(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 5557(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3426(MAXB= 36000) NTHETA= 5412(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3858(MAXB= 36000) NTHETA= 5628(MAXT= 36000) NGRP= 690(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3442(MAXB= 36000) NTHETA= 5420(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3874(MAXB= 36000) NTHETA= 5636(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3442(MAXB= 36000) NTHETA= 5420(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3874(MAXB= 36000) NTHETA= 5636(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3442(MAXB= 36000) NTHETA= 5420(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3874(MAXB= 36000) NTHETA= 5636(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3721(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 5422(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 5638(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3859(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 5468(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4507(MAXA= 36000) NBOND= 3970(MAXB= 36000) NTHETA= 5684(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4045(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4693(MAXA= 36000) NBOND= 4094(MAXB= 36000) NTHETA= 5746(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 5570(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 4174(MAXB= 36000) NTHETA= 5786(MAXT= 36000) NGRP= 848(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 5570(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 4174(MAXB= 36000) NTHETA= 5786(MAXT= 36000) NGRP= 848(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 5570(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 4174(MAXB= 36000) NTHETA= 5786(MAXT= 36000) NGRP= 848(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 5613(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4942(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4450(MAXA= 36000) NBOND= 3932(MAXB= 36000) NTHETA= 5665(MAXT= 36000) NGRP= 727(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5098(MAXA= 36000) NBOND= 4364(MAXB= 36000) NTHETA= 5881(MAXT= 36000) NGRP= 943(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4690(MAXA= 36000) NBOND= 4092(MAXB= 36000) NTHETA= 5745(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4524(MAXB= 36000) NTHETA= 5961(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 5747(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5344(MAXA= 36000) NBOND= 4528(MAXB= 36000) NTHETA= 5963(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 5747(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5344(MAXA= 36000) NBOND= 4528(MAXB= 36000) NTHETA= 5963(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 4118(MAXB= 36000) NTHETA= 5758(MAXT= 36000) NGRP= 820(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5377(MAXA= 36000) NBOND= 4550(MAXB= 36000) NTHETA= 5974(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4927(MAXA= 36000) NBOND= 4250(MAXB= 36000) NTHETA= 5824(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5575(MAXA= 36000) NBOND= 4682(MAXB= 36000) NTHETA= 6040(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4428(MAXB= 36000) NTHETA= 5913(MAXT= 36000) NGRP= 975(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5842(MAXA= 36000) NBOND= 4860(MAXB= 36000) NTHETA= 6129(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4466(MAXB= 36000) NTHETA= 5932(MAXT= 36000) NGRP= 994(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5899(MAXA= 36000) NBOND= 4898(MAXB= 36000) NTHETA= 6148(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4466(MAXB= 36000) NTHETA= 5932(MAXT= 36000) NGRP= 994(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5899(MAXA= 36000) NBOND= 4898(MAXB= 36000) NTHETA= 6148(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4466(MAXB= 36000) NTHETA= 5932(MAXT= 36000) NGRP= 994(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5899(MAXA= 36000) NBOND= 4898(MAXB= 36000) NTHETA= 6148(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4506(MAXB= 36000) NTHETA= 5952(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4938(MAXB= 36000) NTHETA= 6168(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5548(MAXA= 36000) NBOND= 4664(MAXB= 36000) NTHETA= 6031(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6196(MAXA= 36000) NBOND= 5096(MAXB= 36000) NTHETA= 6247(MAXT= 36000) NGRP= 1309(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5569(MAXA= 36000) NBOND= 4678(MAXB= 36000) NTHETA= 6038(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6217(MAXA= 36000) NBOND= 5110(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5569(MAXA= 36000) NBOND= 4678(MAXB= 36000) NTHETA= 6038(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6217(MAXA= 36000) NBOND= 5110(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5569(MAXA= 36000) NBOND= 4678(MAXB= 36000) NTHETA= 6038(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6217(MAXA= 36000) NBOND= 5110(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4788(MAXB= 36000) NTHETA= 6093(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6382(MAXA= 36000) NBOND= 5220(MAXB= 36000) NTHETA= 6309(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5364(MAXB= 36000) NTHETA= 6381(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5364(MAXB= 36000) NTHETA= 6381(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5364(MAXB= 36000) NTHETA= 6381(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5364(MAXB= 36000) NTHETA= 6381(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4946(MAXB= 36000) NTHETA= 6172(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5378(MAXB= 36000) NTHETA= 6388(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5977(MAXA= 36000) NBOND= 4950(MAXB= 36000) NTHETA= 6174(MAXT= 36000) NGRP= 1236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6625(MAXA= 36000) NBOND= 5382(MAXB= 36000) NTHETA= 6390(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5977(MAXA= 36000) NBOND= 4950(MAXB= 36000) NTHETA= 6174(MAXT= 36000) NGRP= 1236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6625(MAXA= 36000) NBOND= 5382(MAXB= 36000) NTHETA= 6390(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5977(MAXA= 36000) NBOND= 4950(MAXB= 36000) NTHETA= 6174(MAXT= 36000) NGRP= 1236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6625(MAXA= 36000) NBOND= 5382(MAXB= 36000) NTHETA= 6390(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6085(MAXA= 36000) NBOND= 5022(MAXB= 36000) NTHETA= 6210(MAXT= 36000) NGRP= 1272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6733(MAXA= 36000) NBOND= 5454(MAXB= 36000) NTHETA= 6426(MAXT= 36000) NGRP= 1488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6298(MAXA= 36000) NBOND= 5164(MAXB= 36000) NTHETA= 6281(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6946(MAXA= 36000) NBOND= 5596(MAXB= 36000) NTHETA= 6497(MAXT= 36000) NGRP= 1559(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 5202(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7003(MAXA= 36000) NBOND= 5634(MAXB= 36000) NTHETA= 6516(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 5202(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7003(MAXA= 36000) NBOND= 5634(MAXB= 36000) NTHETA= 6516(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 5202(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7003(MAXA= 36000) NBOND= 5634(MAXB= 36000) NTHETA= 6516(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5322(MAXB= 36000) NTHETA= 6360(MAXT= 36000) NGRP= 1422(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7183(MAXA= 36000) NBOND= 5754(MAXB= 36000) NTHETA= 6576(MAXT= 36000) NGRP= 1638(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6586(MAXA= 36000) NBOND= 5356(MAXB= 36000) NTHETA= 6377(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7234(MAXA= 36000) NBOND= 5788(MAXB= 36000) NTHETA= 6593(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6802(MAXA= 36000) NBOND= 5500(MAXB= 36000) NTHETA= 6449(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7450(MAXA= 36000) NBOND= 5932(MAXB= 36000) NTHETA= 6665(MAXT= 36000) NGRP= 1727(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6802(MAXA= 36000) NBOND= 5500(MAXB= 36000) NTHETA= 6449(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7450(MAXA= 36000) NBOND= 5932(MAXB= 36000) NTHETA= 6665(MAXT= 36000) NGRP= 1727(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6802(MAXA= 36000) NBOND= 5500(MAXB= 36000) NTHETA= 6449(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7450(MAXA= 36000) NBOND= 5932(MAXB= 36000) NTHETA= 6665(MAXT= 36000) NGRP= 1727(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6937(MAXA= 36000) NBOND= 5590(MAXB= 36000) NTHETA= 6494(MAXT= 36000) NGRP= 1556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7585(MAXA= 36000) NBOND= 6022(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1772(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7129(MAXA= 36000) NBOND= 5718(MAXB= 36000) NTHETA= 6558(MAXT= 36000) NGRP= 1620(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7777(MAXA= 36000) NBOND= 6150(MAXB= 36000) NTHETA= 6774(MAXT= 36000) NGRP= 1836(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7381(MAXA= 36000) NBOND= 5886(MAXB= 36000) NTHETA= 6642(MAXT= 36000) NGRP= 1704(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8029(MAXA= 36000) NBOND= 6318(MAXB= 36000) NTHETA= 6858(MAXT= 36000) NGRP= 1920(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7504(MAXA= 36000) NBOND= 5968(MAXB= 36000) NTHETA= 6683(MAXT= 36000) NGRP= 1745(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8152(MAXA= 36000) NBOND= 6400(MAXB= 36000) NTHETA= 6899(MAXT= 36000) NGRP= 1961(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7504(MAXA= 36000) NBOND= 5968(MAXB= 36000) NTHETA= 6683(MAXT= 36000) NGRP= 1745(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8152(MAXA= 36000) NBOND= 6400(MAXB= 36000) NTHETA= 6899(MAXT= 36000) NGRP= 1961(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7507(MAXA= 36000) NBOND= 5970(MAXB= 36000) NTHETA= 6684(MAXT= 36000) NGRP= 1746(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8155(MAXA= 36000) NBOND= 6402(MAXB= 36000) NTHETA= 6900(MAXT= 36000) NGRP= 1962(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7537(MAXA= 36000) NBOND= 5990(MAXB= 36000) NTHETA= 6694(MAXT= 36000) NGRP= 1756(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8185(MAXA= 36000) NBOND= 6422(MAXB= 36000) NTHETA= 6910(MAXT= 36000) NGRP= 1972(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7606(MAXA= 36000) NBOND= 6036(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1779(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8254(MAXA= 36000) NBOND= 6468(MAXB= 36000) NTHETA= 6933(MAXT= 36000) NGRP= 1995(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6054(MAXB= 36000) NTHETA= 6726(MAXT= 36000) NGRP= 1788(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8281(MAXA= 36000) NBOND= 6486(MAXB= 36000) NTHETA= 6942(MAXT= 36000) NGRP= 2004(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6054(MAXB= 36000) NTHETA= 6726(MAXT= 36000) NGRP= 1788(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8281(MAXA= 36000) NBOND= 6486(MAXB= 36000) NTHETA= 6942(MAXT= 36000) NGRP= 2004(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6054(MAXB= 36000) NTHETA= 6726(MAXT= 36000) NGRP= 1788(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8281(MAXA= 36000) NBOND= 6486(MAXB= 36000) NTHETA= 6942(MAXT= 36000) NGRP= 2004(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7702(MAXA= 36000) NBOND= 6100(MAXB= 36000) NTHETA= 6749(MAXT= 36000) NGRP= 1811(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8350(MAXA= 36000) NBOND= 6532(MAXB= 36000) NTHETA= 6965(MAXT= 36000) NGRP= 2027(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7792(MAXA= 36000) NBOND= 6160(MAXB= 36000) NTHETA= 6779(MAXT= 36000) NGRP= 1841(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8440(MAXA= 36000) NBOND= 6592(MAXB= 36000) NTHETA= 6995(MAXT= 36000) NGRP= 2057(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7792(MAXA= 36000) NBOND= 6160(MAXB= 36000) NTHETA= 6779(MAXT= 36000) NGRP= 1841(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8440(MAXA= 36000) NBOND= 6592(MAXB= 36000) NTHETA= 6995(MAXT= 36000) NGRP= 2057(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7792(MAXA= 36000) NBOND= 6160(MAXB= 36000) NTHETA= 6779(MAXT= 36000) NGRP= 1841(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8440(MAXA= 36000) NBOND= 6592(MAXB= 36000) NTHETA= 6995(MAXT= 36000) NGRP= 2057(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7792(MAXA= 36000) NBOND= 6160(MAXB= 36000) NTHETA= 6779(MAXT= 36000) NGRP= 1841(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8440(MAXA= 36000) NBOND= 6592(MAXB= 36000) NTHETA= 6995(MAXT= 36000) NGRP= 2057(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7798(MAXA= 36000) NBOND= 6164(MAXB= 36000) NTHETA= 6781(MAXT= 36000) NGRP= 1843(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8446(MAXA= 36000) NBOND= 6596(MAXB= 36000) NTHETA= 6997(MAXT= 36000) NGRP= 2059(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7801(MAXA= 36000) NBOND= 6166(MAXB= 36000) NTHETA= 6782(MAXT= 36000) NGRP= 1844(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8449(MAXA= 36000) NBOND= 6598(MAXB= 36000) NTHETA= 6998(MAXT= 36000) NGRP= 2060(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7801(MAXA= 36000) NBOND= 6166(MAXB= 36000) NTHETA= 6782(MAXT= 36000) NGRP= 1844(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8449(MAXA= 36000) NBOND= 6598(MAXB= 36000) NTHETA= 6998(MAXT= 36000) NGRP= 2060(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7801(MAXA= 36000) NBOND= 6166(MAXB= 36000) NTHETA= 6782(MAXT= 36000) NGRP= 1844(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8449(MAXA= 36000) NBOND= 6598(MAXB= 36000) NTHETA= 6998(MAXT= 36000) NGRP= 2060(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7801(MAXA= 36000) NBOND= 6166(MAXB= 36000) NTHETA= 6782(MAXT= 36000) NGRP= 1844(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8449(MAXA= 36000) NBOND= 6598(MAXB= 36000) NTHETA= 6998(MAXT= 36000) NGRP= 2060(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7867(MAXA= 36000) NBOND= 6210(MAXB= 36000) NTHETA= 6804(MAXT= 36000) NGRP= 1866(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8515(MAXA= 36000) NBOND= 6642(MAXB= 36000) NTHETA= 7020(MAXT= 36000) NGRP= 2082(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6212(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1867(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8518(MAXA= 36000) NBOND= 6644(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 2083(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6212(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1867(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8518(MAXA= 36000) NBOND= 6644(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 2083(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6212(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1867(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8518(MAXA= 36000) NBOND= 6644(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 2083(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7960(MAXA= 36000) NBOND= 6272(MAXB= 36000) NTHETA= 6835(MAXT= 36000) NGRP= 1897(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000) NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8191(MAXA= 36000) NBOND= 6426(MAXB= 36000) NTHETA= 6912(MAXT= 36000) NGRP= 1974(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8263(MAXA= 36000) NBOND= 6474(MAXB= 36000) NTHETA= 6936(MAXT= 36000) NGRP= 1998(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8911(MAXA= 36000) NBOND= 6906(MAXB= 36000) NTHETA= 7152(MAXT= 36000) NGRP= 2214(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8263(MAXA= 36000) NBOND= 6474(MAXB= 36000) NTHETA= 6936(MAXT= 36000) NGRP= 1998(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8911(MAXA= 36000) NBOND= 6906(MAXB= 36000) NTHETA= 7152(MAXT= 36000) NGRP= 2214(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8263(MAXA= 36000) NBOND= 6474(MAXB= 36000) NTHETA= 6936(MAXT= 36000) NGRP= 1998(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8911(MAXA= 36000) NBOND= 6906(MAXB= 36000) NTHETA= 7152(MAXT= 36000) NGRP= 2214(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8356(MAXA= 36000) NBOND= 6536(MAXB= 36000) NTHETA= 6967(MAXT= 36000) NGRP= 2029(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9004(MAXA= 36000) NBOND= 6968(MAXB= 36000) NTHETA= 7183(MAXT= 36000) NGRP= 2245(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8572(MAXA= 36000) NBOND= 6680(MAXB= 36000) NTHETA= 7039(MAXT= 36000) NGRP= 2101(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9220(MAXA= 36000) NBOND= 7112(MAXB= 36000) NTHETA= 7255(MAXT= 36000) NGRP= 2317(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8896(MAXA= 36000) NBOND= 6896(MAXB= 36000) NTHETA= 7147(MAXT= 36000) NGRP= 2209(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9544(MAXA= 36000) NBOND= 7328(MAXB= 36000) NTHETA= 7363(MAXT= 36000) NGRP= 2425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8896(MAXA= 36000) NBOND= 6896(MAXB= 36000) NTHETA= 7147(MAXT= 36000) NGRP= 2209(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9544(MAXA= 36000) NBOND= 7328(MAXB= 36000) NTHETA= 7363(MAXT= 36000) NGRP= 2425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8896(MAXA= 36000) NBOND= 6896(MAXB= 36000) NTHETA= 7147(MAXT= 36000) NGRP= 2209(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9544(MAXA= 36000) NBOND= 7328(MAXB= 36000) NTHETA= 7363(MAXT= 36000) NGRP= 2425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9001(MAXA= 36000) NBOND= 6966(MAXB= 36000) NTHETA= 7182(MAXT= 36000) NGRP= 2244(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9649(MAXA= 36000) NBOND= 7398(MAXB= 36000) NTHETA= 7398(MAXT= 36000) NGRP= 2460(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9112(MAXA= 36000) NBOND= 7040(MAXB= 36000) NTHETA= 7219(MAXT= 36000) NGRP= 2281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9760(MAXA= 36000) NBOND= 7472(MAXB= 36000) NTHETA= 7435(MAXT= 36000) NGRP= 2497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) VECTOR: minimum of selected elements = 2795.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2794 atoms have been selected out of 9142 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 63 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 17 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 20 and name HB ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 19 and name HA ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HB ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HB ) (resid 33 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG12 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HB ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HA ) (resid 40 and name HD1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 104 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 45 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 45 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 104 and name HA ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD1 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HB1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HN ) (resid 27 and name HA ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HA ) (resid 65 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 65 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HA ) (resid 79 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB1 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 75 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 87 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 99 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HB ) (resid 101 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HD1# ) 0.000 0.000 3.120 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 4.440 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 110 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB1 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HB1 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 115 and name HN ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 114 and name HA ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HB2 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HB2 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HB1 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HB1 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 117 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG2 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE1 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 134 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HG1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HB2 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 138 and name HB2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HB1 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 138 and name HB1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HG ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HA ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HG2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 146 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 150 and name HB ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 147 and name HD# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HB ) (resid 151 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HG1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HG2 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 172 and name HA ) (resid 173 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 22 and name HG1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HA ) (resid 138 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 3.980 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HD1# ) 0.000 0.000 2.990 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HA ) (resid 34 and name HG1# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HG1# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 42 and name HD1# ) 0.000 0.000 2.720 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HG11 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB1 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HD2 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD2 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HB2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HD1 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HA ) (resid 95 and name HE# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 63 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HB ) (resid 64 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 2.970 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG12 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB1 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 80 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG2 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD2 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 102 and name HD1# ) 0.000 0.000 2.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HB ) (resid 103 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HA ) (resid 102 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HA ) 0.000 0.000 4.250 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG1 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HA ) (resid 119 and name HB ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB2 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HB2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HG2# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG11 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD1# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 87 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HG2# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 87 and name HG ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HN ) 0.000 0.000 3.620 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 102 and name HD1# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 113 and name HN ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB2 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 74 and name HA ) 0.000 0.000 4.090 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 135 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 140 and name HA ) (resid 143 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG12 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 47 and name HG ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 98 and name HG2# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG1 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG2 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 98 and name HG1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 98 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HB ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB1 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 99 and name HB ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HB ) (resid 100 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB1 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB1 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB2 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 132 and name HB2 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 34 and name HB ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 135 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB1 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB2 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 35 and name HN ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HA ) (resid 134 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HN ) 0.000 0.000 4.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 63 and name HD1# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG11 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG12 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HD2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HD1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HB ) (resid 76 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 75 and name HB ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 75 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG1# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 113 and name HN ) (resid 113 and name HG1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 76 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 42 and name HA ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HG12 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG12 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB1 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HA ) (resid 34 and name HG2# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 119 and name HA ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HA ) (resid 119 and name HG2# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 150 and name HG2# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HA ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 150 and name HG2# ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG2# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HN ) 0.000 0.000 4.000 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD1# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HE# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 168 and name HB ) (resid 169 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD1 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB1 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB2 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HB ) (resid 110 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 17 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 31 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HB ) (resid 145 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HD1# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HA ) (resid 138 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HD2# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG1# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HB ) (resid 116 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 115 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HG2 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 102 and name HG2# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 113 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG2 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HD1# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB1 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HD1# ) (resid 76 and name HA ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 3.440 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 112 and name HB# ) (resid 113 and name HA ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 112 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.480 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HA ) (resid 122 and name HB# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 146 and name HG2# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 146 and name HB ) (resid 147 and name HN ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HA ) (resid 146 and name HG2# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HA ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 3.230 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 165 and name HA ) (resid 165 and name HG2# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 115 and name HG2# ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 114 and name HD2 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 114 and name HD1 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG2 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 117 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG1 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 117 and name HG1 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG12 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 112 and name HA ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG12 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HA ) (resid 72 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HB1 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HB# ) (resid 90 and name HA ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HB ) (resid 103 and name HB ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 46 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HA ) (resid 61 and name HA ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HA ) (resid 134 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HB ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 71 and name HB ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB2 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 31 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 31 and name HG2# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 38 and name HG1 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HB1 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 106 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG1 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG1 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG2 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HA ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HA ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HA ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB2 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HB ) (resid 32 and name HD1# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HD1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 32 and name HD1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD22 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD21 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG11 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB2 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG1 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 65 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 64 and name HG1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 64 and name HB ) (resid 65 and name HD1 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HB ) (resid 65 and name HD2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HB ) (resid 144 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB1 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB2 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 54 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 101 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 115 and name HA ) (resid 115 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 115 and name HG1 ) 0.000 0.000 4.010 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 87 and name HD2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 165 and name HA ) (resid 165 and name HD1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 165 and name HB ) (resid 165 and name HD1# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HD2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB2 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB1 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG11 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG11 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HB1 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HG11 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HN ) (resid 109 and name HB1 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HN ) (resid 109 and name HB2 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HB2 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HB1 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB2 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG11 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 149 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 150 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HE# ) (resid 150 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HD1# ) (resid 33 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG2 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG1 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG12 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HA ) (resid 116 and name HE# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HA ) 0.000 0.000 4.060 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HA ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD2# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HB ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HE# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 119 and name HG2# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HG ) (resid 88 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD22 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HE# ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 117 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 117 and name HE# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 65 and name HD2 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HD1 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 123 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 118 and name HD1 ) (resid 126 and name HE# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 122 and name HN ) (resid 126 and name HE# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 126 and name HE# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD21 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 111 and name HE# ) (resid 112 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD22 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HE# ) 0.000 0.000 3.260 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 118 and name HE1 ) (resid 126 and name HE# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 122 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 70 and name HB2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 70 and name HB1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 70 and name HA ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB2 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HA ) (resid 63 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG11 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HB1 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HB1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HB2 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 65 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HB ) (resid 42 and name HD1# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 2.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HG2# ) (resid 83 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB1 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB2 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HB ) (resid 102 and name HD1# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 29 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 29 and name HD2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HD1# ) (resid 120 and name HN ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB1 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 75 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HG1 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HG2 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 20 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HB ) (resid 99 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG2 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 32 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 110 and name HA ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HB ) (resid 104 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG1 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HB2 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HB2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HA ) (resid 110 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 98 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 172 and name HN ) (resid 173 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HA ) (resid 172 and name HN ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HB2 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HB1 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 116 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HB2 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HN ) (resid 135 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HB ) (resid 82 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HG2# ) (resid 82 and name HN ) 0.000 0.000 4.780 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 84 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HN ) (resid 19 and name HD21 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 158 and name HN ) (resid 158 and name HG1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 158 and name HN ) (resid 158 and name HG2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 155 and name HN ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 111 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 111 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HB2 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HN ) 0.000 0.000 4.350 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 145 and name HA ) (resid 148 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 148 and name HN ) (resid 149 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 3.750 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 155 and name HN ) (resid 156 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG11 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 34 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HA ) (resid 107 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HE ) (resid 107 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 107 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 106 and name HN ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 106 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HE ) (resid 106 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 153 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 81 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 104 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 102 and name HB ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 139 and name HN ) (resid 140 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 139 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 115 and name HN ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG11 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 112 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HG ) (resid 38 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 109 and name HN ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 160 and name HN ) (resid 161 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 72 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 115 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 113 and name HB ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 47 and name HG ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 47 and name HD2# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 130 and name HN ) (resid 131 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 117 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 117 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 135 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 136 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG2 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 126 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HZ3 ) (resid 119 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HB2 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 147 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 149 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 114 and name HA ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 100 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HG2# ) (resid 100 and name HN ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 115 and name HN ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HB ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 96 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HN ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 113 and name HN ) (resid 113 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HA ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 128 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 128 and name HN ) (resid 129 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HN ) (resid 128 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HA ) (resid 128 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG1# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG2# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HN ) (resid 112 and name HA ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HG12 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 95 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 118 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 138 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 138 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 139 and name HN ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HB ) (resid 35 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 36 and name HG ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB2 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 116 and name HE# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 97 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 116 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HG2 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 145 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HA ) (resid 125 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 125 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 103 and name HN ) 0.000 0.000 3.870 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 103 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HB ) (resid 103 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 136 and name HN ) (resid 137 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 49 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 36 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG2# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 113 and name HB ) (resid 114 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 95 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 94 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 143 and name HN ) (resid 143 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HN ) (resid 143 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HA ) (resid 66 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 134 and name HN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HB1 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HD# ) (resid 133 and name HN ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 135 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 149 and name HN ) (resid 150 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 147 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 146 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.320 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HA ) (resid 120 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG12 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 74 and name HA ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 31 and name HG2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 31 and name HG1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 32 and name HB ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 64 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 22 and name HN ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 75 and name HA ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HD1 ) (resid 136 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 92 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 92 and name HN ) (resid 93 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HB# ) (resid 92 and name HN ) 0.000 0.000 5.060 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HD21 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HD22 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB2 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 73 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 120 and name HB2 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 107 and name HD21 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 107 and name HD22 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 63 and name HA ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 47 and name HD1# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 99 and name HG2# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 140 and name HN ) (resid 141 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HN ) (resid 116 and name HD# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 168 and name HN ) (resid 169 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 73 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 127 and name HD# ) (resid 128 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HB ) (resid 115 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 74 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 116 and name HA ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HN ) (resid 19 and name HD22 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HB ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HG1 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HN ) (resid 142 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HD1# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 121 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 120 and name HB1 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HA ) (resid 136 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HA ) (resid 149 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 150 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 139 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB1 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 106 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HN ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HD1# ) (resid 145 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 149 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 149 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 114 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HB1 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG1 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HA ) (resid 117 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 105 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 104 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HA ) (resid 92 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 125 and name HB1 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 168 and name HN ) (resid 168 and name HB ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 45 and name HN ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HD22 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HD21 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD21 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 111 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 40 and name HD1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 40 and name HD2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 73 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HG ) (resid 69 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HG ) (resid 68 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HN ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 113 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 108 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HE1 ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 118 and name HA ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 116 and name HA ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HA ) (resid 95 and name HD# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 116 and name HA ) (resid 116 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB1 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB2 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 115 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 143 and name HA ) (resid 143 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 127 and name HA ) (resid 127 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 53 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 132 and name HD# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HN ) (resid 132 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 150 and name HD1# ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 26 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HD1 ) (resid 131 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 135 and name HD1 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HZ3 ) (resid 132 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 167 and name HA ) (resid 167 and name HD2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 72 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 135 and name HE3 ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 18 and name HD2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HA ) (resid 18 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG2# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 80 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD2# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB2 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HE# ) (resid 118 and name HZ3 ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HE# ) (resid 95 and name HE# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD2# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HE# ) (resid 62 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HD1 ) (resid 121 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HE# ) (resid 118 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 64 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 32 and name HA ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 147 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 148 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG1# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 115 and name HB ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HE# ) (resid 128 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HN ) (resid 95 and name HD# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG1 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 45 and name HB# ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HG ) (resid 60 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HE# ) (resid 150 and name HB ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 143 and name HD# ) (resid 144 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 88 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 35 and name HE# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 147 and name HE# ) (resid 150 and name HG2# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 35 and name HE# ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 81 and name HA ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 100 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HD# ) (resid 117 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 8 and name HB# ) (resid 8 and name HG ) 0.000 0.000 2.410 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 9 and name HB# ) (resid 9 and name HG# ) 0.000 0.000 2.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 15 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 16 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HD# ) 0.000 0.000 2.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 15 and name HD# ) (resid 16 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 16 and name HA ) (resid 16 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 2.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 78 and name HA# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 18 and name HN ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 78 and name HA# ) 0.000 0.000 3.150 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 79 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 80 and name HA ) 0.000 0.000 3.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 80 and name HG2# ) 0.000 0.000 2.940 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 81 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 78 and name HA# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 79 and name HB ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 79 and name HG# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 84 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 114 and name HE# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 19 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 20 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 76 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 3.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD2# ) (resid 77 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD2# ) (resid 111 and name HE# ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD2# ) (resid 113 and name HG# ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 3.560 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 21 and name HA ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 114 and name HA ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 3.840 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 3.890 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 3.650 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 100 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HB# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 22 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 115 and name HB ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 115 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 113 and name HG# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 47 and name HD# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 73 and name HA# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 22 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.060 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 23 and name HE# ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 26 and name HB# ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 26 and name HD# ) 0.000 0.000 3.290 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HA ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HG# ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 28 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 74 and name HN ) 0.000 0.000 4.160 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 74 and name HB# ) 0.000 0.000 3.720 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 75 and name HA ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 76 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HN ) (resid 26 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 23 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 31 and name HG# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 32 and name HG1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB# ) (resid 32 and name HD1# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 31 and name HG# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 35 and name HG# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 87 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 35 and name HG# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 27 and name HG# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 27 and name HE2# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HA ) (resid 74 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HB# ) (resid 27 and name HE2# ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB# ) (resid 31 and name HB ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB# ) (resid 31 and name HG# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 32 and name HN ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 39 and name HG2# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 42 and name HD1# ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 30 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 33 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 39 and name HG2# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 42 and name HD1# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD# ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD# ) (resid 42 and name HG2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD# ) (resid 42 and name HD1# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HD2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 31 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 34 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HG# ) (resid 32 and name HB ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HB ) (resid 33 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HG1# ) 0.000 0.000 3.370 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD2# ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HG# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.190 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HD1# ) (resid 35 and name HG# ) 0.000 0.000 4.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 34 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB# ) (resid 34 and name HG# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD2# ) (resid 39 and name HB ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 34 and name HG# ) (resid 35 and name HA ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 35 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 86 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 87 and name HD# ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 90 and name HG# ) 0.000 0.000 3.000 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB# ) 0.000 0.000 3.950 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 36 and name HA ) (resid 36 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 37 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 38 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 40 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 86 and name HD2# ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HD# ) (resid 39 and name HN ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 40 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 40 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 40 and name HG# ) (resid 79 and name HG# ) 0.000 0.000 3.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 41 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 2.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 43 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 42 and name HG1# ) 0.000 0.000 3.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB# ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG1# ) (resid 76 and name HA ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 44 and name HB# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 3.870 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 45 and name HA ) 0.000 0.000 5.290 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 45 and name HB# ) 0.000 0.000 3.230 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 75 and name HN ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HA ) 0.000 0.000 4.260 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HG# ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HD# ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HE ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 106 and name HN ) 0.000 0.000 5.250 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 3.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HB# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 2.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 105 and name HG# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 105 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HB# ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HB# ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HD# ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HB# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HG# ) 0.000 0.000 3.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 47 and name HD# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 48 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 48 and name HD# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 71 and name HB ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 48 and name HB# ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 48 and name HG# ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 48 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HN ) 0.000 0.000 4.930 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HB# ) 0.000 0.000 3.820 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 3.430 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HE# ) 0.000 0.000 3.770 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 51 and name HN ) 0.000 0.000 5.150 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.350 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 71 and name HN ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 100 and name HA ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 100 and name HB ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 100 and name HG# ) 0.000 0.000 2.790 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 101 and name HN ) 0.000 0.000 3.950 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 103 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 115 and name HB ) 0.000 0.000 5.230 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 3.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 49 and name HA# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HG# ) (resid 102 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 48 and name HG# ) (resid 103 and name HG# ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD# ) (resid 103 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD# ) (resid 103 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 49 and name HN ) (resid 70 and name HB# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 63 and name HB ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 63 and name HG2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 66 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG# ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 98 and name HG# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 100 and name HG# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HB# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 51 and name HE2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 53 and name HD# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 64 and name HG# ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 66 and name HB# ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG# ) (resid 53 and name HD# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG# ) (resid 71 and name HG# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 64 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HE# ) (resid 64 and name HG# ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HN ) (resid 54 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 54 and name HD# ) 0.000 0.000 2.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HN ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HD1 ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HG# ) (resid 130 and name HA ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HG# ) (resid 130 and name HB# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HG# ) (resid 130 and name HD1 ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 128 and name HA# ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 129 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 129 and name HA ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 130 and name HD1 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 130 and name HE1 ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 58 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 59 and name HB# ) (resid 118 and name HZ2 ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HB# ) (resid 126 and name HB# ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 60 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 60 and name HB# ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 60 and name HD# ) 0.000 0.000 4.030 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 62 and name HB# ) 0.000 0.000 4.270 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 95 and name HE# ) 0.000 0.000 4.650 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HE1 ) 0.000 0.000 4.830 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ2 ) 0.000 0.000 3.510 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HH2 ) 0.000 0.000 3.860 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 123 and name HB# ) 0.000 0.000 4.920 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 125 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 125 and name HB# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.540 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HE# ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 60 and name HN ) (resid 126 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HG# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 71 and name HG# ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HB# ) 0.000 0.000 4.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG1# ) (resid 117 and name HA ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HD1# ) (resid 71 and name HG# ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 117 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HB ) (resid 65 and name HD# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 65 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 118 and name HN ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 118 and name HB# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 118 and name HD1 ) 0.000 0.000 4.240 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 126 and name HE# ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 65 and name HG# ) (resid 121 and name HE# ) 0.000 0.000 2.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 65 and name HD# ) (resid 117 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 66 and name HB# ) (resid 69 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 67 and name HA ) (resid 67 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HA ) (resid 68 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HA ) (resid 69 and name HA# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB# ) (resid 68 and name HE# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB# ) (resid 69 and name HA# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HD# ) (resid 68 and name HE# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 69 and name HA# ) (resid 70 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD2 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE1 ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.350 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 2.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 2.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 77 and name HN ) 0.000 0.000 4.150 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 77 and name HG# ) 0.000 0.000 3.000 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 102 and name HB ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 113 and name HB ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 76 and name HA ) (resid 76 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 3.850 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 78 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 79 and name HA ) (resid 79 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HN ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HA ) 0.000 0.000 4.450 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HB# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 3.790 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 84 and name HD# ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 84 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 85 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 86 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 87 and name HN ) 0.000 0.000 5.420 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 114 and name HD# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 114 and name HE# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 85 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 87 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 86 and name HD2# ) (resid 89 and name HB# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 87 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 87 and name HB# ) (resid 87 and name HD# ) 0.000 0.000 2.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 87 and name HB# ) (resid 88 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 90 and name HN ) 0.000 0.000 5.060 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 116 and name HE# ) 0.000 0.000 3.670 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HA ) (resid 97 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 93 and name HD2# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 93 and name HB# ) (resid 93 and name HD2# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 94 and name HG# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 96 and name HG# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 116 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB# ) (resid 119 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 98 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 98 and name HG# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 100 and name HN ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 114 and name HA ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.010 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 117 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 117 and name HG# ) 0.000 0.000 3.400 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 2.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 114 and name HD# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 101 and name HA# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 114 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 101 and name HA# ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 113 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 113 and name HG# ) 0.000 0.000 2.870 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 115 and name HB ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 115 and name HG2# ) 0.000 0.000 3.010 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 117 and name HB# ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA# ) (resid 112 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA# ) (resid 112 and name HA ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA# ) (resid 113 and name HN ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG1# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HA ) (resid 103 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 102 and name HB ) (resid 113 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG1# ) 0.000 0.000 3.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 111 and name HB# ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 103 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 111 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 112 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HD# ) 0.000 0.000 4.710 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB# ) 0.000 0.000 3.040 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 103 and name HN ) (resid 103 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 103 and name HG# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 110 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 104 and name HN ) 0.000 0.000 3.220 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 108 and name HN ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 108 and name HA ) 0.000 0.000 3.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 109 and name HN ) 0.000 0.000 4.330 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 110 and name HN ) 0.000 0.000 4.460 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 110 and name HA ) 0.000 0.000 3.600 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 110 and name HB# ) 0.000 0.000 3.200 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 111 and name HN ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 104 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 104 and name HE ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 106 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 107 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HG# ) (resid 107 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HD# ) (resid 107 and name HN ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HD# ) (resid 107 and name HD2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HE ) (resid 107 and name HD2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 106 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB# ) (resid 107 and name HB# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 107 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HG# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 108 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 109 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 109 and name HG# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HN ) (resid 109 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 109 and name HB# ) (resid 110 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HG# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HD# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HA ) (resid 110 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HA ) (resid 110 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HB# ) (resid 111 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG# ) (resid 110 and name HE# ) 0.000 0.000 2.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG# ) (resid 111 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 111 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG# ) (resid 111 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG# ) (resid 112 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 112 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 113 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 113 and name HG# ) (resid 115 and name HB ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HN ) (resid 114 and name HD# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HB# ) (resid 114 and name HD# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HD# ) (resid 115 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HN ) (resid 117 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HN ) (resid 117 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 117 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 118 and name HN ) (resid 118 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HD1 ) (resid 123 and name HB# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HB# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HZ2 ) (resid 123 and name HB# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB# ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 120 and name HA ) (resid 121 and name HG# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HB# ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 120 and name HD2# ) (resid 124 and name HD# ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 121 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HN ) (resid 123 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HN ) (resid 124 and name HD# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HA ) (resid 124 and name HD# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 125 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 126 and name HN ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 126 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 124 and name HG# ) (resid 125 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 124 and name HD# ) (resid 125 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 124 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 125 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 126 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 126 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 126 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 127 and name HB# ) (resid 128 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 128 and name HA# ) (resid 129 and name HN ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 129 and name HA ) (resid 129 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 129 and name HG# ) (resid 130 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HB# ) (resid 132 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 135 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HB# ) (resid 133 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 133 and name HA ) (resid 133 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 133 and name HA ) (resid 136 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 133 and name HB# ) (resid 134 and name HN ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HG# ) (resid 134 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HN ) (resid 134 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 134 and name HN ) (resid 134 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 134 and name HA ) (resid 138 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 134 and name HB# ) (resid 135 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG# ) (resid 135 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG# ) (resid 138 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 135 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB# ) (resid 135 and name HE3 ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB# ) (resid 136 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB# ) (resid 136 and name HB# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 135 and name HH2 ) (resid 138 and name HB# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 136 and name HN ) (resid 136 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 136 and name HB# ) (resid 136 and name HE# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 136 and name HB# ) (resid 137 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 136 and name HB# ) (resid 137 and name HA ) 0.000 0.000 5.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 137 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 138 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 138 and name HA ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 138 and name HD# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 139 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HA ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HB# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 139 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HD# ) (resid 138 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 138 and name HA ) (resid 138 and name HD# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 138 and name HB# ) (resid 139 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HD# ) (resid 139 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 139 and name HN ) (resid 140 and name HB# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HN ) (resid 140 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HN ) (resid 141 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HA ) (resid 143 and name HB# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG2# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG1# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HG# ) (resid 144 and name HD1# ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 140 and name HE# ) (resid 144 and name HG1# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HE# ) (resid 144 and name HD1# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 141 and name HN ) (resid 141 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 141 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 141 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HB# ) (resid 141 and name HE# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HB# ) (resid 142 and name HN ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HG# ) (resid 141 and name HD# ) 0.000 0.000 2.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HD# ) (resid 141 and name HE# ) 0.000 0.000 2.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HN ) (resid 142 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HN ) (resid 142 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HA ) (resid 142 and name HG# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HB# ) (resid 143 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 142 and name HB# ) (resid 143 and name HA ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 142 and name HB# ) (resid 143 and name HD# ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HG# ) (resid 143 and name HD# ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 144 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 144 and name HG1# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 144 and name HD1# ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 145 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HG1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 147 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG1# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HG# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 147 and name HB# ) 0.000 0.000 3.380 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HN ) (resid 145 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HN ) (resid 145 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HA ) (resid 145 and name HG# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HB# ) (resid 146 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 145 and name HG# ) (resid 146 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HB# ) (resid 148 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 148 and name HN ) (resid 148 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 148 and name HA ) (resid 148 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 150 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 153 and name HB# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 150 and name HG1# ) 0.000 0.000 3.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HG# ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HB# ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HG# ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HE# ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HG# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 153 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HB# ) (resid 153 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HB# ) (resid 153 and name HB# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HN ) (resid 153 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HN ) (resid 154 and name HB# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HN ) (resid 154 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HB# ) (resid 154 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 153 and name HB# ) (resid 154 and name HG# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 154 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 154 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 154 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HA ) (resid 154 and name HG# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HA ) (resid 154 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HB# ) (resid 155 and name HN ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 154 and name HG# ) (resid 154 and name HE# ) 0.000 0.000 2.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HG# ) (resid 155 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 155 and name HN ) (resid 155 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 156 and name HN ) (resid 157 and name HD# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 158 and name HN ) (resid 158 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 160 and name HA ) (resid 160 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 163 and name HN ) (resid 163 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB# ) (resid 168 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB# ) (resid 168 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 167 and name HD2 ) (resid 168 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 168 and name HN ) (resid 168 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 168 and name HG# ) (resid 169 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 169 and name HN ) (resid 169 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 169 and name HA ) (resid 169 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 171 and name HA ) (resid 171 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 171 and name HB# ) (resid 172 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HG# ) (resid 172 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 172 and name HN ) (resid 172 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 172 and name HA ) (resid 172 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -32 12 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>#{ncs constraints for symmetric dimer} %X-PLOR-ERR: unrecognized command: #{ncs constraints for symmetric dimer} ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ X-PLOR> X-PLOR>#evaluate ($kncs=0.1) %X-PLOR-ERR: unrecognized command: #evaluate ^^^^^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($ ^ %WDSUB-ERR: symbol not found: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0 ^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^ X-PLOR>#ncs restraints %X-PLOR-ERR: unrecognized command: #ncs ^^^^ RESTraints> RESTraints>#initialize %RSTRAN-ERR: Unkown Restraints Option.: #initialize ^^^^^^^^^^^ X-PLOR>#group %X-PLOR-ERR: unrecognized command: #group ^^^^^^ X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6: ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:1 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:5 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:6 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^ X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^ X-PLOR>#weight = $kncs %X-PLOR-ERR: unrecognized command: #weight ^^^^^^^ %X-PLOR-ERR: unrecognized command: #weight = ^ %WDSUB-ERR: symbol not found: #weight = $kncs ^^^^^ %X-PLOR-ERR: unrecognized command: #weight = $kncs ^^^^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR>#? %X-PLOR-ERR: unrecognized command: #? ^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19044 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 880096 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18248.631 grad(E)=10.186 E(BOND)=3.027 E(ANGL)=5.015 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1444.080 E(ELEC)=-20957.999 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18342.314 grad(E)=9.126 E(BOND)=5.537 E(ANGL)=8.768 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1435.905 E(ELEC)=-21049.770 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-18646.326 grad(E)=7.569 E(BOND)=166.478 E(ANGL)=238.111 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1381.637 E(ELEC)=-21689.797 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18943.196 grad(E)=5.719 E(BOND)=386.587 E(ANGL)=102.790 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1343.969 E(ELEC)=-22033.787 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19073.400 grad(E)=6.323 E(BOND)=802.434 E(ANGL)=20.057 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1302.296 E(ELEC)=-22455.433 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19492.971 grad(E)=5.618 E(BOND)=877.126 E(ANGL)=25.571 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1306.848 E(ELEC)=-22959.761 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-19758.436 grad(E)=8.487 E(BOND)=1422.644 E(ANGL)=66.066 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1339.951 E(ELEC)=-23844.343 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20423.149 grad(E)=11.821 E(BOND)=1170.511 E(ANGL)=172.203 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1418.624 E(ELEC)=-24441.733 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20423.921 grad(E)=11.478 E(BOND)=1170.599 E(ANGL)=156.532 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1414.337 E(ELEC)=-24422.635 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21141.945 grad(E)=9.022 E(BOND)=1105.919 E(ANGL)=140.829 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1486.742 E(ELEC)=-25132.680 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21142.934 grad(E)=8.762 E(BOND)=1099.585 E(ANGL)=126.241 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1482.479 E(ELEC)=-25108.484 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21416.471 grad(E)=6.990 E(BOND)=651.433 E(ANGL)=92.407 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1458.892 E(ELEC)=-24876.448 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21430.797 grad(E)=5.734 E(BOND)=710.160 E(ANGL)=58.373 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1462.501 E(ELEC)=-24919.076 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-21558.454 grad(E)=4.715 E(BOND)=552.289 E(ANGL)=26.305 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1456.092 E(ELEC)=-24850.385 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21590.119 grad(E)=5.485 E(BOND)=461.462 E(ANGL)=34.618 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1451.803 E(ELEC)=-24795.248 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21698.270 grad(E)=6.109 E(BOND)=342.832 E(ANGL)=179.137 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1423.627 E(ELEC)=-24901.112 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21703.454 grad(E)=5.397 E(BOND)=359.225 E(ANGL)=134.472 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1428.083 E(ELEC)=-24882.480 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21875.166 grad(E)=5.053 E(BOND)=282.365 E(ANGL)=124.843 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1414.325 E(ELEC)=-24953.944 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-22040.578 grad(E)=6.923 E(BOND)=294.893 E(ANGL)=122.933 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1403.591 E(ELEC)=-25119.241 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-22432.299 grad(E)=7.316 E(BOND)=529.152 E(ANGL)=79.592 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1360.464 E(ELEC)=-25658.753 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22442.439 grad(E)=8.078 E(BOND)=604.173 E(ANGL)=99.690 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1358.293 E(ELEC)=-25761.840 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880665 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-22531.899 grad(E)=8.647 E(BOND)=1241.314 E(ANGL)=145.632 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1309.472 E(ELEC)=-26485.564 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-22670.507 grad(E)=4.900 E(BOND)=884.968 E(ANGL)=33.650 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1324.322 E(ELEC)=-26170.692 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-22746.179 grad(E)=4.423 E(BOND)=777.030 E(ANGL)=30.261 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1318.461 E(ELEC)=-26129.178 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-22801.910 grad(E)=5.222 E(BOND)=645.260 E(ANGL)=39.694 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1308.885 E(ELEC)=-26052.995 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22884.273 grad(E)=6.806 E(BOND)=546.420 E(ANGL)=134.936 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1327.071 E(ELEC)=-26149.946 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-22899.200 grad(E)=5.434 E(BOND)=565.966 E(ANGL)=79.595 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1321.003 E(ELEC)=-26123.009 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-23029.907 grad(E)=5.538 E(BOND)=520.442 E(ANGL)=106.739 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1356.942 E(ELEC)=-26271.274 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-23046.513 grad(E)=6.326 E(BOND)=528.309 E(ANGL)=137.340 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1381.808 E(ELEC)=-26351.216 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-23150.832 grad(E)=5.637 E(BOND)=469.400 E(ANGL)=57.242 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1408.566 E(ELEC)=-26343.286 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23158.663 grad(E)=4.806 E(BOND)=476.956 E(ANGL)=49.748 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1402.327 E(ELEC)=-26344.940 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-23236.875 grad(E)=4.410 E(BOND)=488.464 E(ANGL)=41.815 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1411.208 E(ELEC)=-26435.607 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-23362.404 grad(E)=6.088 E(BOND)=642.544 E(ANGL)=84.778 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1460.702 E(ELEC)=-26807.674 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-23439.354 grad(E)=7.710 E(BOND)=952.720 E(ANGL)=122.396 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1528.240 E(ELEC)=-27299.955 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-23492.700 grad(E)=5.416 E(BOND)=795.354 E(ANGL)=63.547 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1494.966 E(ELEC)=-27103.813 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-23647.776 grad(E)=4.643 E(BOND)=661.513 E(ANGL)=40.508 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1526.241 E(ELEC)=-27133.284 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-23709.801 grad(E)=5.755 E(BOND)=582.172 E(ANGL)=48.199 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1567.474 E(ELEC)=-27164.892 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 881718 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-23650.796 grad(E)=9.491 E(BOND)=631.225 E(ANGL)=266.418 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1655.581 E(ELEC)=-27461.265 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-23812.031 grad(E)=4.981 E(BOND)=561.673 E(ANGL)=67.622 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1604.327 E(ELEC)=-27302.898 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-23892.515 grad(E)=4.377 E(BOND)=470.501 E(ANGL)=66.269 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1586.614 E(ELEC)=-27273.145 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | 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 | ------------------------------------------------------------------------------- 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 9142 X-PLOR> vector do (refx=x) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 881644 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 =-23892.515 grad(E)=4.377 E(BOND)=470.501 E(ANGL)=66.269 | | E(DIHE)=1181.227 E(IMPR)=0.019 E(VDW )=1586.614 E(ELEC)=-27273.145 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23902.284 grad(E)=4.180 E(BOND)=470.477 E(ANGL)=65.286 | | E(DIHE)=1180.939 E(IMPR)=0.020 E(VDW )=1583.344 E(ELEC)=-27277.637 | | E(HARM)=0.001 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=66.782 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-23969.531 grad(E)=3.100 E(BOND)=485.452 E(ANGL)=60.679 | | E(DIHE)=1178.345 E(IMPR)=0.076 E(VDW )=1554.403 E(ELEC)=-27318.047 | | E(HARM)=0.137 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=63.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-24001.565 grad(E)=4.360 E(BOND)=546.580 E(ANGL)=66.219 | | E(DIHE)=1174.950 E(IMPR)=0.297 E(VDW )=1517.724 E(ELEC)=-27371.025 | | E(HARM)=0.651 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=58.946 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24173.880 grad(E)=3.311 E(BOND)=584.426 E(ANGL)=75.473 | | E(DIHE)=1169.580 E(IMPR)=2.139 E(VDW )=1442.650 E(ELEC)=-27503.833 | | E(HARM)=2.858 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=48.313 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24267.816 grad(E)=5.191 E(BOND)=740.511 E(ANGL)=115.121 | | E(DIHE)=1162.147 E(IMPR)=7.987 E(VDW )=1346.763 E(ELEC)=-27695.547 | | E(HARM)=9.912 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=35.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-24472.199 grad(E)=6.647 E(BOND)=803.126 E(ANGL)=231.756 | | E(DIHE)=1151.506 E(IMPR)=29.640 E(VDW )=1227.567 E(ELEC)=-27982.183 | | E(HARM)=34.364 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=20.779 | | 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= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-24484.076 grad(E)=5.287 E(BOND)=756.978 E(ANGL)=201.147 | | E(DIHE)=1153.291 E(IMPR)=24.464 E(VDW )=1247.046 E(ELEC)=-27928.250 | | E(HARM)=28.376 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=23.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-24665.766 grad(E)=4.738 E(BOND)=657.161 E(ANGL)=301.370 | | E(DIHE)=1143.759 E(IMPR)=48.766 E(VDW )=1175.725 E(ELEC)=-28076.302 | | E(HARM)=59.719 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=14.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-24670.554 grad(E)=4.035 E(BOND)=650.442 E(ANGL)=282.603 | | E(DIHE)=1144.907 E(IMPR)=44.920 E(VDW )=1183.964 E(ELEC)=-28056.137 | | E(HARM)=54.560 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=15.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-24784.639 grad(E)=3.522 E(BOND)=578.018 E(ANGL)=313.380 | | E(DIHE)=1140.997 E(IMPR)=54.216 E(VDW )=1155.365 E(ELEC)=-28114.342 | | E(HARM)=72.059 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=12.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-24785.112 grad(E)=3.746 E(BOND)=578.792 E(ANGL)=316.372 | | E(DIHE)=1140.744 E(IMPR)=54.899 E(VDW )=1153.597 E(ELEC)=-28118.299 | | E(HARM)=73.391 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=12.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-24897.934 grad(E)=3.222 E(BOND)=534.125 E(ANGL)=308.386 | | E(DIHE)=1139.487 E(IMPR)=59.037 E(VDW )=1131.752 E(ELEC)=-28175.106 | | E(HARM)=90.455 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=11.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 881748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-24900.380 grad(E)=3.706 E(BOND)=539.361 E(ANGL)=309.502 | | E(DIHE)=1139.310 E(IMPR)=59.839 E(VDW )=1128.433 E(ELEC)=-28184.742 | | E(HARM)=93.703 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=11.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-24988.347 grad(E)=4.112 E(BOND)=546.297 E(ANGL)=286.289 | | E(DIHE)=1137.719 E(IMPR)=60.554 E(VDW )=1114.727 E(ELEC)=-28265.726 | | E(HARM)=116.466 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=12.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-24992.809 grad(E)=3.323 E(BOND)=529.879 E(ANGL)=286.932 | | E(DIHE)=1137.950 E(IMPR)=60.288 E(VDW )=1116.772 E(ELEC)=-28251.159 | | E(HARM)=111.949 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=12.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-25093.524 grad(E)=2.878 E(BOND)=533.517 E(ANGL)=266.964 | | E(DIHE)=1137.677 E(IMPR)=58.759 E(VDW )=1117.020 E(ELEC)=-28350.758 | | E(HARM)=127.352 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=12.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-25107.742 grad(E)=4.051 E(BOND)=562.992 E(ANGL)=265.040 | | E(DIHE)=1137.704 E(IMPR)=58.415 E(VDW )=1118.254 E(ELEC)=-28404.812 | | E(HARM)=136.850 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=13.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-25222.170 grad(E)=3.075 E(BOND)=590.977 E(ANGL)=253.546 | | E(DIHE)=1139.216 E(IMPR)=57.439 E(VDW )=1131.482 E(ELEC)=-28583.334 | | E(HARM)=166.179 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=14.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25222.180 grad(E)=3.047 E(BOND)=590.000 E(ANGL)=253.430 | | E(DIHE)=1139.198 E(IMPR)=57.433 E(VDW )=1131.332 E(ELEC)=-28581.710 | | E(HARM)=165.882 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=14.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25284.712 grad(E)=2.923 E(BOND)=609.574 E(ANGL)=240.256 | | E(DIHE)=1138.430 E(IMPR)=56.853 E(VDW )=1139.666 E(ELEC)=-28674.785 | | E(HARM)=184.270 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=15.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25284.776 grad(E)=2.831 E(BOND)=607.392 E(ANGL)=240.380 | | E(DIHE)=1138.451 E(IMPR)=56.859 E(VDW )=1139.374 E(ELEC)=-28671.894 | | E(HARM)=183.662 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=15.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-25359.210 grad(E)=2.457 E(BOND)=620.659 E(ANGL)=232.484 | | E(DIHE)=1136.237 E(IMPR)=57.105 E(VDW )=1144.080 E(ELEC)=-28769.692 | | E(HARM)=200.879 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=15.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-25371.307 grad(E)=3.544 E(BOND)=651.408 E(ANGL)=233.898 | | E(DIHE)=1135.019 E(IMPR)=57.489 E(VDW )=1147.685 E(ELEC)=-28828.074 | | E(HARM)=212.121 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=15.614 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-25473.154 grad(E)=2.781 E(BOND)=647.636 E(ANGL)=245.633 | | E(DIHE)=1132.405 E(IMPR)=59.754 E(VDW )=1156.831 E(ELEC)=-28979.881 | | E(HARM)=245.595 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=15.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-25476.391 grad(E)=3.282 E(BOND)=658.655 E(ANGL)=252.775 | | E(DIHE)=1131.950 E(IMPR)=60.406 E(VDW )=1159.353 E(ELEC)=-29012.315 | | E(HARM)=253.468 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=15.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-25542.947 grad(E)=3.576 E(BOND)=632.436 E(ANGL)=280.998 | | E(DIHE)=1127.439 E(IMPR)=64.267 E(VDW )=1167.753 E(ELEC)=-29129.577 | | E(HARM)=294.924 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=15.313 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-25547.476 grad(E)=2.798 E(BOND)=624.838 E(ANGL)=271.755 | | E(DIHE)=1128.260 E(IMPR)=63.374 E(VDW )=1165.648 E(ELEC)=-29105.942 | | E(HARM)=286.039 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=15.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-25607.084 grad(E)=2.380 E(BOND)=598.510 E(ANGL)=290.874 | | E(DIHE)=1124.905 E(IMPR)=66.277 E(VDW )=1169.386 E(ELEC)=-29185.959 | | E(HARM)=311.652 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=14.905 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-25608.812 grad(E)=2.783 E(BOND)=600.996 E(ANGL)=296.371 | | E(DIHE)=1124.266 E(IMPR)=66.938 E(VDW )=1170.367 E(ELEC)=-29202.135 | | E(HARM)=317.118 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=14.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-25671.199 grad(E)=2.839 E(BOND)=591.999 E(ANGL)=311.515 | | E(DIHE)=1120.897 E(IMPR)=71.442 E(VDW )=1177.931 E(ELEC)=-29313.557 | | E(HARM)=350.557 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=14.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25671.367 grad(E)=2.980 E(BOND)=593.869 E(ANGL)=312.867 | | E(DIHE)=1120.721 E(IMPR)=71.722 E(VDW )=1178.424 E(ELEC)=-29319.665 | | E(HARM)=352.493 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=14.182 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-25743.322 grad(E)=2.682 E(BOND)=594.581 E(ANGL)=315.167 | | E(DIHE)=1116.349 E(IMPR)=77.355 E(VDW )=1184.890 E(ELEC)=-29442.268 | | E(HARM)=391.645 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=13.568 | | 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 882674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25745.079 grad(E)=3.085 E(BOND)=602.438 E(ANGL)=317.912 | | E(DIHE)=1115.604 E(IMPR)=78.526 E(VDW )=1186.421 E(ELEC)=-29464.707 | | E(HARM)=399.271 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=13.493 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-25809.703 grad(E)=3.053 E(BOND)=639.803 E(ANGL)=340.614 | | E(DIHE)=1111.397 E(IMPR)=86.335 E(VDW )=1195.627 E(ELEC)=-29654.633 | | E(HARM)=451.186 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=13.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-25810.784 grad(E)=2.712 E(BOND)=629.760 E(ANGL)=336.262 | | E(DIHE)=1111.841 E(IMPR)=85.363 E(VDW )=1194.351 E(ELEC)=-29632.981 | | E(HARM)=444.954 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=13.574 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-25857.369 grad(E)=2.687 E(BOND)=655.511 E(ANGL)=347.553 | | E(DIHE)=1110.068 E(IMPR)=89.497 E(VDW )=1206.571 E(ELEC)=-29763.911 | | E(HARM)=480.171 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=14.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25857.515 grad(E)=2.558 E(BOND)=652.233 E(ANGL)=346.528 | | E(DIHE)=1110.155 E(IMPR)=89.263 E(VDW )=1205.879 E(ELEC)=-29756.980 | | E(HARM)=478.234 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=14.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-25906.701 grad(E)=2.223 E(BOND)=654.590 E(ANGL)=345.204 | | E(DIHE)=1108.066 E(IMPR)=91.023 E(VDW )=1215.644 E(ELEC)=-29844.948 | | E(HARM)=507.424 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=14.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25909.082 grad(E)=2.672 E(BOND)=663.385 E(ANGL)=346.700 | | E(DIHE)=1107.523 E(IMPR)=91.584 E(VDW )=1218.538 E(ELEC)=-29869.052 | | E(HARM)=515.784 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=14.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-26424.866 grad(E)=2.676 E(BOND)=663.385 E(ANGL)=346.700 | | E(DIHE)=1107.523 E(IMPR)=91.584 E(VDW )=1218.538 E(ELEC)=-29869.052 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=14.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-26434.022 grad(E)=2.247 E(BOND)=654.671 E(ANGL)=344.897 | | E(DIHE)=1107.502 E(IMPR)=91.378 E(VDW )=1219.025 E(ELEC)=-29867.853 | | E(HARM)=0.004 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=14.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-26454.487 grad(E)=1.873 E(BOND)=632.361 E(ANGL)=339.473 | | E(DIHE)=1107.414 E(IMPR)=90.395 E(VDW )=1221.490 E(ELEC)=-29861.956 | | E(HARM)=0.124 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=14.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-26476.729 grad(E)=1.369 E(BOND)=609.019 E(ANGL)=331.108 | | E(DIHE)=1107.204 E(IMPR)=89.017 E(VDW )=1224.287 E(ELEC)=-29853.676 | | E(HARM)=0.272 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=14.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-26485.451 grad(E)=1.997 E(BOND)=595.177 E(ANGL)=324.220 | | E(DIHE)=1107.011 E(IMPR)=87.580 E(VDW )=1227.575 E(ELEC)=-29844.334 | | E(HARM)=0.605 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=14.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-26521.459 grad(E)=1.895 E(BOND)=564.950 E(ANGL)=308.797 | | E(DIHE)=1106.974 E(IMPR)=84.305 E(VDW )=1235.361 E(ELEC)=-29841.559 | | E(HARM)=1.797 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=14.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-26522.428 grad(E)=2.224 E(BOND)=562.920 E(ANGL)=307.382 | | E(DIHE)=1107.002 E(IMPR)=83.765 E(VDW )=1236.943 E(ELEC)=-29841.036 | | E(HARM)=2.134 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=14.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-26563.189 grad(E)=2.065 E(BOND)=559.471 E(ANGL)=302.048 | | E(DIHE)=1107.344 E(IMPR)=80.743 E(VDW )=1247.352 E(ELEC)=-29884.256 | | E(HARM)=5.095 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=14.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-26563.629 grad(E)=2.287 E(BOND)=561.657 E(ANGL)=302.702 | | E(DIHE)=1107.409 E(IMPR)=80.469 E(VDW )=1248.630 E(ELEC)=-29889.250 | | E(HARM)=5.545 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=14.531 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-26607.185 grad(E)=2.142 E(BOND)=585.887 E(ANGL)=298.556 | | E(DIHE)=1107.374 E(IMPR)=78.476 E(VDW )=1262.760 E(ELEC)=-29968.929 | | E(HARM)=11.019 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=15.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-26607.352 grad(E)=2.273 E(BOND)=589.323 E(ANGL)=298.813 | | E(DIHE)=1107.382 E(IMPR)=78.386 E(VDW )=1263.740 E(ELEC)=-29974.164 | | E(HARM)=11.461 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=15.272 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-26651.347 grad(E)=2.388 E(BOND)=629.034 E(ANGL)=292.180 | | E(DIHE)=1107.229 E(IMPR)=77.778 E(VDW )=1283.581 E(ELEC)=-30078.355 | | E(HARM)=19.747 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=15.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-26651.363 grad(E)=2.434 E(BOND)=630.437 E(ANGL)=292.185 | | E(DIHE)=1107.228 E(IMPR)=77.773 E(VDW )=1283.980 E(ELEC)=-30080.374 | | E(HARM)=19.935 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=15.586 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-26701.978 grad(E)=2.393 E(BOND)=670.941 E(ANGL)=289.769 | | E(DIHE)=1105.510 E(IMPR)=78.246 E(VDW )=1305.204 E(ELEC)=-30200.552 | | E(HARM)=31.381 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=15.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-26703.083 grad(E)=2.770 E(BOND)=683.426 E(ANGL)=290.771 | | E(DIHE)=1105.223 E(IMPR)=78.366 E(VDW )=1308.994 E(ELEC)=-30221.266 | | E(HARM)=33.684 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=15.442 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-26774.212 grad(E)=2.322 E(BOND)=694.268 E(ANGL)=286.442 | | E(DIHE)=1101.856 E(IMPR)=79.711 E(VDW )=1330.137 E(ELEC)=-30335.668 | | E(HARM)=51.324 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=14.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-26785.954 grad(E)=3.327 E(BOND)=722.399 E(ANGL)=289.885 | | E(DIHE)=1099.896 E(IMPR)=80.779 E(VDW )=1343.896 E(ELEC)=-30405.527 | | E(HARM)=64.286 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=14.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 883790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-26871.443 grad(E)=3.156 E(BOND)=700.252 E(ANGL)=301.349 | | E(DIHE)=1095.580 E(IMPR)=85.026 E(VDW )=1374.630 E(ELEC)=-30553.621 | | E(HARM)=105.653 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=14.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-26871.510 grad(E)=3.244 E(BOND)=701.248 E(ANGL)=302.129 | | E(DIHE)=1095.464 E(IMPR)=85.170 E(VDW )=1375.592 E(ELEC)=-30557.929 | | E(HARM)=107.019 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=14.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-26934.059 grad(E)=3.140 E(BOND)=664.855 E(ANGL)=328.688 | | E(DIHE)=1090.491 E(IMPR)=91.295 E(VDW )=1402.203 E(ELEC)=-30688.922 | | E(HARM)=157.945 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=13.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-26937.609 grad(E)=2.483 E(BOND)=660.595 E(ANGL)=321.267 | | E(DIHE)=1091.385 E(IMPR)=90.015 E(VDW )=1396.781 E(ELEC)=-30664.017 | | E(HARM)=147.491 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=13.267 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-26986.475 grad(E)=2.033 E(BOND)=620.078 E(ANGL)=325.760 | | E(DIHE)=1088.299 E(IMPR)=92.371 E(VDW )=1407.708 E(ELEC)=-30709.630 | | E(HARM)=172.628 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=12.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-26990.425 grad(E)=2.612 E(BOND)=615.449 E(ANGL)=329.583 | | E(DIHE)=1087.189 E(IMPR)=93.353 E(VDW )=1412.091 E(ELEC)=-30726.789 | | E(HARM)=182.639 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=12.596 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-27038.248 grad(E)=2.620 E(BOND)=583.947 E(ANGL)=336.116 | | E(DIHE)=1084.452 E(IMPR)=96.251 E(VDW )=1428.790 E(ELEC)=-30802.521 | | E(HARM)=220.251 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=12.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-27038.665 grad(E)=2.386 E(BOND)=583.361 E(ANGL)=334.773 | | E(DIHE)=1084.670 E(IMPR)=95.975 E(VDW )=1427.272 E(ELEC)=-30796.029 | | E(HARM)=216.861 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=12.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-27086.788 grad(E)=2.051 E(BOND)=582.379 E(ANGL)=342.824 | | E(DIHE)=1082.541 E(IMPR)=98.007 E(VDW )=1438.625 E(ELEC)=-30891.547 | | E(HARM)=246.958 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=11.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-27088.763 grad(E)=2.483 E(BOND)=588.713 E(ANGL)=347.183 | | E(DIHE)=1082.053 E(IMPR)=98.581 E(VDW )=1441.679 E(ELEC)=-30915.305 | | E(HARM)=254.869 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=11.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-27132.700 grad(E)=2.495 E(BOND)=622.008 E(ANGL)=359.931 | | E(DIHE)=1078.852 E(IMPR)=100.487 E(VDW )=1454.629 E(ELEC)=-31057.423 | | E(HARM)=294.632 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-27133.384 grad(E)=2.212 E(BOND)=614.540 E(ANGL)=357.359 | | E(DIHE)=1079.190 E(IMPR)=100.241 E(VDW )=1453.083 E(ELEC)=-31041.740 | | E(HARM)=290.038 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=11.242 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-27170.916 grad(E)=2.050 E(BOND)=656.094 E(ANGL)=359.176 | | E(DIHE)=1077.712 E(IMPR)=100.722 E(VDW )=1458.765 E(ELEC)=-31155.080 | | E(HARM)=316.918 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=11.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-27171.051 grad(E)=2.175 E(BOND)=660.481 E(ANGL)=359.598 | | E(DIHE)=1077.622 E(IMPR)=100.767 E(VDW )=1459.169 E(ELEC)=-31162.309 | | E(HARM)=318.699 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=11.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-27212.485 grad(E)=2.186 E(BOND)=699.525 E(ANGL)=355.837 | | E(DIHE)=1075.976 E(IMPR)=100.268 E(VDW )=1463.021 E(ELEC)=-31267.940 | | E(HARM)=345.602 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=11.433 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-27213.276 grad(E)=2.503 E(BOND)=709.982 E(ANGL)=356.154 | | E(DIHE)=1075.729 E(IMPR)=100.241 E(VDW )=1463.757 E(ELEC)=-31284.710 | | E(HARM)=350.067 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=11.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-27262.507 grad(E)=2.132 E(BOND)=711.647 E(ANGL)=346.848 | | E(DIHE)=1073.446 E(IMPR)=99.884 E(VDW )=1471.481 E(ELEC)=-31364.582 | | E(HARM)=382.155 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=11.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-27264.002 grad(E)=2.510 E(BOND)=717.792 E(ANGL)=346.682 | | E(DIHE)=1073.015 E(IMPR)=99.917 E(VDW )=1473.328 E(ELEC)=-31381.144 | | E(HARM)=389.166 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=11.978 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-27309.879 grad(E)=2.310 E(BOND)=675.559 E(ANGL)=346.321 | | E(DIHE)=1071.828 E(IMPR)=100.941 E(VDW )=1490.451 E(ELEC)=-31442.868 | | E(HARM)=429.800 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=13.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-27310.310 grad(E)=2.095 E(BOND)=676.129 E(ANGL)=345.516 | | E(DIHE)=1071.915 E(IMPR)=100.809 E(VDW )=1488.808 E(ELEC)=-31437.411 | | E(HARM)=426.042 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=12.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-27335.648 grad(E)=2.181 E(BOND)=637.809 E(ANGL)=347.570 | | E(DIHE)=1071.335 E(IMPR)=101.592 E(VDW )=1501.590 E(ELEC)=-31463.843 | | E(HARM)=451.618 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=13.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-27336.827 grad(E)=1.772 E(BOND)=640.204 E(ANGL)=346.395 | | E(DIHE)=1071.426 E(IMPR)=101.428 E(VDW )=1499.253 E(ELEC)=-31459.215 | | E(HARM)=447.022 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=13.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-27362.482 grad(E)=1.386 E(BOND)=619.671 E(ANGL)=344.589 | | E(DIHE)=1070.287 E(IMPR)=102.192 E(VDW )=1502.100 E(ELEC)=-31478.077 | | E(HARM)=460.809 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=13.683 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54930 -0.15437 -10.15931 velocity [A/ps] : 0.00217 0.01463 0.00656 ang. mom. [amu A/ps] : 131504.38869 -43607.23025 -81921.45162 kin. ener. [Kcal/mol] : 0.14303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54930 -0.15437 -10.15931 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)=-25106.226 E(kin)=2717.065 temperature=99.708 | | Etotal =-27823.291 grad(E)=1.507 E(BOND)=619.671 E(ANGL)=344.589 | | E(DIHE)=1070.287 E(IMPR)=102.192 E(VDW )=1502.100 E(ELEC)=-31478.077 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=13.683 | | 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 885706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-22598.930 E(kin)=2391.674 temperature=87.767 | | Etotal =-24990.604 grad(E)=16.147 E(BOND)=1490.977 E(ANGL)=959.322 | | E(DIHE)=1068.434 E(IMPR)=151.399 E(VDW )=1434.755 E(ELEC)=-31011.612 | | E(HARM)=885.732 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=21.907 | | 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)=-23553.247 E(kin)=2320.152 temperature=85.142 | | Etotal =-25873.399 grad(E)=13.291 E(BOND)=1171.854 E(ANGL)=749.764 | | E(DIHE)=1066.137 E(IMPR)=125.363 E(VDW )=1586.410 E(ELEC)=-31284.849 | | E(HARM)=688.109 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=18.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=794.272 E(kin)=275.498 temperature=10.110 | | Etotal =655.966 grad(E)=2.356 E(BOND)=153.519 E(ANGL)=134.201 | | E(DIHE)=2.176 E(IMPR)=12.304 E(VDW )=80.992 E(ELEC)=196.263 | | E(HARM)=305.373 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=2.152 | | 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 886685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22911.645 E(kin)=2743.057 temperature=100.661 | | Etotal =-25654.702 grad(E)=15.359 E(BOND)=1215.134 E(ANGL)=902.234 | | E(DIHE)=1064.934 E(IMPR)=164.623 E(VDW )=1625.564 E(ELEC)=-31456.016 | | E(HARM)=802.874 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=19.446 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22699.238 E(kin)=2789.557 temperature=102.368 | | Etotal =-25488.795 grad(E)=14.538 E(BOND)=1244.652 E(ANGL)=851.465 | | E(DIHE)=1062.739 E(IMPR)=162.478 E(VDW )=1539.551 E(ELEC)=-31271.506 | | E(HARM)=895.032 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=20.670 | | 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)=108.453 E(kin)=194.543 temperature=7.139 | | Etotal =223.327 grad(E)=1.596 E(BOND)=143.836 E(ANGL)=101.585 | | E(DIHE)=2.323 E(IMPR)=5.743 E(VDW )=61.726 E(ELEC)=163.014 | | E(HARM)=55.154 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=1.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23126.242 E(kin)=2554.854 temperature=93.755 | | Etotal =-25681.097 grad(E)=13.914 E(BOND)=1208.253 E(ANGL)=800.614 | | E(DIHE)=1064.438 E(IMPR)=143.920 E(VDW )=1562.981 E(ELEC)=-31278.178 | | E(HARM)=791.571 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=19.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=709.682 E(kin)=334.602 temperature=12.279 | | Etotal =526.368 grad(E)=2.107 E(BOND)=153.145 E(ANGL)=129.424 | | E(DIHE)=2.820 E(IMPR)=20.894 E(VDW )=75.722 E(ELEC)=180.530 | | E(HARM)=242.594 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=2.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 886095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-22913.070 E(kin)=2853.641 temperature=104.719 | | Etotal =-25766.711 grad(E)=13.318 E(BOND)=1151.478 E(ANGL)=766.203 | | E(DIHE)=1079.646 E(IMPR)=143.006 E(VDW )=1500.681 E(ELEC)=-31278.583 | | E(HARM)=844.677 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=21.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22906.628 E(kin)=2728.770 temperature=100.137 | | Etotal =-25635.399 grad(E)=14.189 E(BOND)=1217.753 E(ANGL)=825.955 | | E(DIHE)=1071.325 E(IMPR)=150.973 E(VDW )=1588.478 E(ELEC)=-31333.059 | | E(HARM)=816.420 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=21.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.058 E(kin)=160.168 temperature=5.878 | | Etotal =153.698 grad(E)=1.306 E(BOND)=123.217 E(ANGL)=70.059 | | E(DIHE)=6.337 E(IMPR)=6.623 E(VDW )=36.439 E(ELEC)=52.476 | | E(HARM)=15.962 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=1.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23053.038 E(kin)=2612.826 temperature=95.882 | | Etotal =-25665.864 grad(E)=14.006 E(BOND)=1211.420 E(ANGL)=809.061 | | E(DIHE)=1066.734 E(IMPR)=146.271 E(VDW )=1571.480 E(ELEC)=-31296.472 | | E(HARM)=799.854 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=20.144 | | 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 150 steps ----------------------- | E(kin)+E(total)=588.792 E(kin)=299.853 temperature=11.004 | | Etotal =439.372 grad(E)=1.882 E(BOND)=143.932 E(ANGL)=113.779 | | E(DIHE)=5.406 E(IMPR)=17.797 E(VDW )=66.405 E(ELEC)=152.691 | | E(HARM)=198.637 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=2.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23015.699 E(kin)=2622.727 temperature=96.246 | | Etotal =-25638.426 grad(E)=14.575 E(BOND)=1254.807 E(ANGL)=831.278 | | E(DIHE)=1082.668 E(IMPR)=143.157 E(VDW )=1598.183 E(ELEC)=-31408.133 | | E(HARM)=834.800 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=19.541 | | 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)=-22981.992 E(kin)=2739.737 temperature=100.540 | | Etotal =-25721.729 grad(E)=14.129 E(BOND)=1189.796 E(ANGL)=811.236 | | E(DIHE)=1082.667 E(IMPR)=144.380 E(VDW )=1544.124 E(ELEC)=-31354.182 | | E(HARM)=836.335 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=18.331 | | 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)=25.564 E(kin)=113.014 temperature=4.147 | | Etotal =105.836 grad(E)=0.757 E(BOND)=106.158 E(ANGL)=47.031 | | E(DIHE)=3.704 E(IMPR)=0.993 E(VDW )=48.642 E(ELEC)=75.830 | | E(HARM)=7.856 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=1.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23035.276 E(kin)=2644.554 temperature=97.047 | | Etotal =-25679.830 grad(E)=14.037 E(BOND)=1206.014 E(ANGL)=809.605 | | E(DIHE)=1070.717 E(IMPR)=145.798 E(VDW )=1564.641 E(ELEC)=-31310.899 | | E(HARM)=808.974 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=19.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=510.996 E(kin)=271.379 temperature=9.959 | | Etotal =384.930 grad(E)=1.674 E(BOND)=135.803 E(ANGL)=101.307 | | E(DIHE)=8.541 E(IMPR)=15.442 E(VDW )=63.554 E(ELEC)=139.814 | | E(HARM)=172.793 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=2.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54879 -0.15195 -10.15913 velocity [A/ps] : 0.02471 0.00778 -0.01268 ang. mom. [amu A/ps] : 171113.03750 29068.69793-238769.61005 kin. ener. [Kcal/mol] : 0.45427 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54879 -0.15195 -10.15913 velocity [A/ps] : -0.00647 0.00142 0.00790 ang. mom. [amu A/ps] : 15966.80706-178544.81739-434043.40964 kin. ener. [Kcal/mol] : 0.05799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54879 -0.15195 -10.15913 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)=-21014.897 E(kin)=5458.330 temperature=200.303 | | Etotal =-26473.227 grad(E)=14.301 E(BOND)=1254.807 E(ANGL)=831.278 | | E(DIHE)=1082.668 E(IMPR)=143.157 E(VDW )=1598.183 E(ELEC)=-31408.133 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=19.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 886420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17426.467 E(kin)=5094.566 temperature=186.954 | | Etotal =-22521.033 grad(E)=23.288 E(BOND)=2339.999 E(ANGL)=1483.902 | | E(DIHE)=1076.964 E(IMPR)=178.923 E(VDW )=1460.235 E(ELEC)=-30730.057 | | E(HARM)=1629.629 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=29.982 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18842.312 E(kin)=4862.132 temperature=178.425 | | Etotal =-23704.444 grad(E)=20.926 E(BOND)=1957.915 E(ANGL)=1299.270 | | E(DIHE)=1083.724 E(IMPR)=162.394 E(VDW )=1615.189 E(ELEC)=-31139.633 | | E(HARM)=1284.307 E(CDIH)=9.223 E(NCS )=0.000 E(NOE )=23.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1166.051 E(kin)=334.442 temperature=12.273 | | Etotal =978.763 grad(E)=1.789 E(BOND)=197.949 E(ANGL)=150.286 | | E(DIHE)=4.542 E(IMPR)=11.555 E(VDW )=115.406 E(ELEC)=273.079 | | E(HARM)=558.157 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=2.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 887505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17544.874 E(kin)=5443.917 temperature=199.774 | | Etotal =-22988.792 grad(E)=23.220 E(BOND)=2177.155 E(ANGL)=1540.729 | | E(DIHE)=1074.007 E(IMPR)=181.779 E(VDW )=1787.893 E(ELEC)=-31262.186 | | E(HARM)=1467.779 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=34.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17419.959 E(kin)=5481.065 temperature=201.137 | | Etotal =-22901.023 grad(E)=22.440 E(BOND)=2148.348 E(ANGL)=1440.934 | | E(DIHE)=1074.560 E(IMPR)=179.886 E(VDW )=1632.045 E(ELEC)=-30941.681 | | E(HARM)=1526.715 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=27.881 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.837 E(kin)=180.893 temperature=6.638 | | Etotal =188.981 grad(E)=0.982 E(BOND)=146.386 E(ANGL)=96.383 | | E(DIHE)=1.893 E(IMPR)=3.499 E(VDW )=87.154 E(ELEC)=155.490 | | E(HARM)=36.689 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18131.135 E(kin)=5171.598 temperature=189.781 | | Etotal =-23302.733 grad(E)=21.683 E(BOND)=2053.131 E(ANGL)=1370.102 | | E(DIHE)=1079.142 E(IMPR)=171.140 E(VDW )=1623.617 E(ELEC)=-31040.657 | | E(HARM)=1405.511 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=25.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1089.625 E(kin)=409.947 temperature=15.044 | | Etotal =811.306 grad(E)=1.629 E(BOND)=198.425 E(ANGL)=144.758 | | E(DIHE)=5.754 E(IMPR)=12.222 E(VDW )=102.607 E(ELEC)=243.251 | | E(HARM)=413.682 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=4.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 887536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17519.723 E(kin)=5449.037 temperature=199.962 | | Etotal =-22968.760 grad(E)=22.233 E(BOND)=2135.635 E(ANGL)=1407.757 | | E(DIHE)=1077.903 E(IMPR)=177.683 E(VDW )=1551.321 E(ELEC)=-30850.420 | | E(HARM)=1492.628 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=26.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17567.530 E(kin)=5444.532 temperature=199.797 | | Etotal =-23012.063 grad(E)=22.233 E(BOND)=2120.909 E(ANGL)=1420.710 | | E(DIHE)=1072.772 E(IMPR)=175.457 E(VDW )=1659.010 E(ELEC)=-30961.386 | | E(HARM)=1462.860 E(CDIH)=10.378 E(NCS )=0.000 E(NOE )=27.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.767 E(kin)=152.177 temperature=5.584 | | Etotal =149.944 grad(E)=0.859 E(BOND)=132.786 E(ANGL)=79.093 | | E(DIHE)=1.624 E(IMPR)=3.966 E(VDW )=77.347 E(ELEC)=109.802 | | E(HARM)=25.120 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=2.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17943.267 E(kin)=5262.576 temperature=193.120 | | Etotal =-23205.843 grad(E)=21.866 E(BOND)=2075.724 E(ANGL)=1386.971 | | E(DIHE)=1077.018 E(IMPR)=172.579 E(VDW )=1635.415 E(ELEC)=-31014.233 | | E(HARM)=1424.628 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=26.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=928.637 E(kin)=369.203 temperature=13.549 | | Etotal =681.968 grad(E)=1.443 E(BOND)=182.062 E(ANGL)=128.936 | | E(DIHE)=5.654 E(IMPR)=10.439 E(VDW )=96.392 E(ELEC)=211.808 | | E(HARM)=339.161 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=3.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 886907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17707.584 E(kin)=5620.982 temperature=206.272 | | Etotal =-23328.566 grad(E)=21.156 E(BOND)=1970.640 E(ANGL)=1316.257 | | E(DIHE)=1079.163 E(IMPR)=155.479 E(VDW )=1687.938 E(ELEC)=-30985.526 | | E(HARM)=1411.600 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=26.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17589.512 E(kin)=5485.733 temperature=201.309 | | Etotal =-23075.245 grad(E)=22.169 E(BOND)=2103.813 E(ANGL)=1421.410 | | E(DIHE)=1076.110 E(IMPR)=167.159 E(VDW )=1629.500 E(ELEC)=-30992.069 | | E(HARM)=1485.679 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=23.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.951 E(kin)=112.268 temperature=4.120 | | Etotal =124.776 grad(E)=0.598 E(BOND)=120.111 E(ANGL)=59.803 | | E(DIHE)=2.096 E(IMPR)=7.334 E(VDW )=56.272 E(ELEC)=110.820 | | E(HARM)=35.897 E(CDIH)=1.915 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 200 steps ----------------------------- | E(kin)+E(total)=-17854.828 E(kin)=5318.366 temperature=195.167 | | Etotal =-23173.194 grad(E)=21.942 E(BOND)=2082.746 E(ANGL)=1395.581 | | E(DIHE)=1076.791 E(IMPR)=171.224 E(VDW )=1633.936 E(ELEC)=-31008.692 | | E(HARM)=1439.890 E(CDIH)=9.773 E(NCS )=0.000 E(NOE )=25.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=819.047 E(kin)=338.706 temperature=12.429 | | Etotal =596.574 grad(E)=1.292 E(BOND)=169.158 E(ANGL)=116.554 | | E(DIHE)=5.023 E(IMPR)=10.034 E(VDW )=88.129 E(ELEC)=191.858 | | E(HARM)=295.455 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55084 -0.15263 -10.16028 velocity [A/ps] : -0.02776 0.00737 0.00748 ang. mom. [amu A/ps] : 100471.35391 19660.38441-199051.39806 kin. ener. [Kcal/mol] : 0.48111 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55084 -0.15263 -10.16028 velocity [A/ps] : 0.00106 -0.03363 -0.01334 ang. mom. [amu A/ps] : 51211.59631 67985.18175-291273.69985 kin. ener. [Kcal/mol] : 0.71564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55084 -0.15263 -10.16028 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)=-16477.289 E(kin)=8262.877 temperature=303.221 | | Etotal =-24740.166 grad(E)=20.740 E(BOND)=1970.640 E(ANGL)=1316.257 | | E(DIHE)=1079.163 E(IMPR)=155.479 E(VDW )=1687.938 E(ELEC)=-30985.526 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=26.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 887002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11846.299 E(kin)=7817.837 temperature=286.889 | | Etotal =-19664.136 grad(E)=29.244 E(BOND)=3213.186 E(ANGL)=2113.021 | | E(DIHE)=1093.824 E(IMPR)=193.268 E(VDW )=1419.370 E(ELEC)=-30049.618 | | E(HARM)=2303.859 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=36.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13776.082 E(kin)=7415.890 temperature=272.139 | | Etotal =-21191.973 grad(E)=26.892 E(BOND)=2798.463 E(ANGL)=1882.407 | | E(DIHE)=1085.087 E(IMPR)=174.824 E(VDW )=1614.460 E(ELEC)=-30582.596 | | E(HARM)=1793.392 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=30.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1522.647 E(kin)=396.644 temperature=14.556 | | Etotal =1328.651 grad(E)=1.866 E(BOND)=249.641 E(ANGL)=193.142 | | E(DIHE)=4.939 E(IMPR)=13.510 E(VDW )=144.824 E(ELEC)=363.461 | | E(HARM)=779.590 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=2.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 888403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11977.924 E(kin)=8122.618 temperature=298.074 | | Etotal =-20100.542 grad(E)=29.625 E(BOND)=3203.627 E(ANGL)=2166.077 | | E(DIHE)=1085.292 E(IMPR)=192.233 E(VDW )=1827.330 E(ELEC)=-30628.569 | | E(HARM)=2002.159 E(CDIH)=13.224 E(NCS )=0.000 E(NOE )=38.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11863.990 E(kin)=8208.044 temperature=301.209 | | Etotal =-20072.034 grad(E)=28.634 E(BOND)=3086.445 E(ANGL)=2081.083 | | E(DIHE)=1090.453 E(IMPR)=194.808 E(VDW )=1636.401 E(ELEC)=-30287.123 | | E(HARM)=2076.700 E(CDIH)=14.551 E(NCS )=0.000 E(NOE )=34.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.577 E(kin)=203.653 temperature=7.473 | | Etotal =212.857 grad(E)=1.136 E(BOND)=165.360 E(ANGL)=133.668 | | E(DIHE)=2.840 E(IMPR)=2.169 E(VDW )=121.159 E(ELEC)=168.654 | | E(HARM)=59.643 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=1.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12820.036 E(kin)=7811.967 temperature=286.674 | | Etotal =-20632.004 grad(E)=27.763 E(BOND)=2942.454 E(ANGL)=1981.745 | | E(DIHE)=1087.770 E(IMPR)=184.816 E(VDW )=1625.430 E(ELEC)=-30434.860 | | E(HARM)=1935.046 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=32.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1440.454 E(kin)=506.238 temperature=18.577 | | Etotal =1104.028 grad(E)=1.773 E(BOND)=256.058 E(ANGL)=193.529 | | E(DIHE)=4.840 E(IMPR)=13.909 E(VDW )=133.966 E(ELEC)=319.531 | | E(HARM)=570.723 E(CDIH)=3.225 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 888621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11930.722 E(kin)=8217.813 temperature=301.567 | | Etotal =-20148.535 grad(E)=28.164 E(BOND)=3018.148 E(ANGL)=2037.704 | | E(DIHE)=1077.913 E(IMPR)=191.923 E(VDW )=1625.112 E(ELEC)=-30287.125 | | E(HARM)=2136.357 E(CDIH)=15.757 E(NCS )=0.000 E(NOE )=35.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11994.464 E(kin)=8166.435 temperature=299.682 | | Etotal =-20160.899 grad(E)=28.422 E(BOND)=3051.877 E(ANGL)=2047.782 | | E(DIHE)=1081.682 E(IMPR)=190.496 E(VDW )=1661.071 E(ELEC)=-30308.015 | | E(HARM)=2067.354 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=33.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.361 E(kin)=161.027 temperature=5.909 | | Etotal =164.811 grad(E)=0.889 E(BOND)=140.874 E(ANGL)=107.069 | | E(DIHE)=3.023 E(IMPR)=2.297 E(VDW )=91.000 E(ELEC)=135.608 | | E(HARM)=50.204 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12544.846 E(kin)=7930.123 temperature=291.010 | | Etotal =-20474.969 grad(E)=27.983 E(BOND)=2978.928 E(ANGL)=2003.757 | | E(DIHE)=1085.741 E(IMPR)=186.709 E(VDW )=1637.311 E(ELEC)=-30392.578 | | E(HARM)=1979.149 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=32.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1239.002 E(kin)=455.430 temperature=16.713 | | Etotal =933.252 grad(E)=1.567 E(BOND)=230.188 E(ANGL)=172.509 | | E(DIHE)=5.187 E(IMPR)=11.743 E(VDW )=122.504 E(ELEC)=278.876 | | E(HARM)=471.041 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=3.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 887568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12132.802 E(kin)=8385.330 temperature=307.715 | | Etotal =-20518.131 grad(E)=27.403 E(BOND)=2862.069 E(ANGL)=1954.962 | | E(DIHE)=1088.024 E(IMPR)=177.784 E(VDW )=1715.271 E(ELEC)=-30366.553 | | E(HARM)=2005.937 E(CDIH)=10.219 E(NCS )=0.000 E(NOE )=34.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12007.304 E(kin)=8213.284 temperature=301.401 | | Etotal =-20220.589 grad(E)=28.409 E(BOND)=3040.920 E(ANGL)=2070.417 | | E(DIHE)=1083.637 E(IMPR)=185.059 E(VDW )=1621.741 E(ELEC)=-30351.377 | | E(HARM)=2076.585 E(CDIH)=15.712 E(NCS )=0.000 E(NOE )=36.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.837 E(kin)=123.235 temperature=4.522 | | Etotal =140.712 grad(E)=0.684 E(BOND)=152.085 E(ANGL)=82.376 | | E(DIHE)=3.860 E(IMPR)=3.703 E(VDW )=42.645 E(ELEC)=116.054 | | E(HARM)=57.454 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=2.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12410.460 E(kin)=8000.914 temperature=293.608 | | Etotal =-20411.374 grad(E)=28.089 E(BOND)=2994.426 E(ANGL)=2020.422 | | E(DIHE)=1085.215 E(IMPR)=186.297 E(VDW )=1633.418 E(ELEC)=-30382.278 | | E(HARM)=2003.508 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=33.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1098.305 E(kin)=417.604 temperature=15.325 | | Etotal =818.720 grad(E)=1.412 E(BOND)=215.041 E(ANGL)=157.636 | | E(DIHE)=4.973 E(IMPR)=10.361 E(VDW )=108.423 E(ELEC)=249.027 | | E(HARM)=411.115 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=3.433 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54549 -0.15220 -10.16085 velocity [A/ps] : 0.00351 0.00195 0.00276 ang. mom. [amu A/ps] : 323499.40045 309141.98660 169214.06362 kin. ener. [Kcal/mol] : 0.01296 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54549 -0.15220 -10.16085 velocity [A/ps] : 0.02317 -0.00860 0.02651 ang. mom. [amu A/ps] : 103479.93731-583591.51472-426764.61129 kin. ener. [Kcal/mol] : 0.71751 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54549 -0.15220 -10.16085 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)=-11658.550 E(kin)=10865.518 temperature=398.729 | | Etotal =-22524.068 grad(E)=26.912 E(BOND)=2862.069 E(ANGL)=1954.962 | | E(DIHE)=1088.024 E(IMPR)=177.784 E(VDW )=1715.271 E(ELEC)=-30366.553 | | E(HARM)=0.000 E(CDIH)=10.219 E(NCS )=0.000 E(NOE )=34.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 887062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6191.664 E(kin)=10482.264 temperature=384.665 | | Etotal =-16673.928 grad(E)=33.993 E(BOND)=4156.454 E(ANGL)=2798.214 | | E(DIHE)=1091.631 E(IMPR)=219.188 E(VDW )=1401.423 E(ELEC)=-29449.629 | | E(HARM)=3060.629 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=34.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8532.920 E(kin)=9999.894 temperature=366.964 | | Etotal =-18532.814 grad(E)=31.712 E(BOND)=3653.140 E(ANGL)=2507.522 | | E(DIHE)=1089.682 E(IMPR)=193.322 E(VDW )=1630.041 E(ELEC)=-30010.776 | | E(HARM)=2345.386 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=42.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1829.049 E(kin)=434.746 temperature=15.954 | | Etotal =1631.835 grad(E)=1.667 E(BOND)=294.923 E(ANGL)=217.409 | | E(DIHE)=3.243 E(IMPR)=15.061 E(VDW )=151.185 E(ELEC)=356.618 | | E(HARM)=1035.998 E(CDIH)=4.302 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 | ------------------------------------------------------------------------------- NBONDS: found 888000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6437.212 E(kin)=10957.906 temperature=402.120 | | Etotal =-17395.117 grad(E)=33.930 E(BOND)=4095.631 E(ANGL)=2791.913 | | E(DIHE)=1092.634 E(IMPR)=219.689 E(VDW )=1760.759 E(ELEC)=-30018.817 | | E(HARM)=2607.240 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=40.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6241.138 E(kin)=10954.155 temperature=401.982 | | Etotal =-17195.292 grad(E)=33.518 E(BOND)=4009.150 E(ANGL)=2737.613 | | E(DIHE)=1092.173 E(IMPR)=218.869 E(VDW )=1564.027 E(ELEC)=-29586.890 | | E(HARM)=2716.554 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=36.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.079 E(kin)=148.837 temperature=5.462 | | Etotal =198.890 grad(E)=0.640 E(BOND)=163.565 E(ANGL)=122.480 | | E(DIHE)=3.317 E(IMPR)=2.442 E(VDW )=127.699 E(ELEC)=190.864 | | E(HARM)=112.598 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=4.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7387.029 E(kin)=10477.024 temperature=384.473 | | Etotal =-17864.053 grad(E)=32.615 E(BOND)=3831.145 E(ANGL)=2622.567 | | E(DIHE)=1090.927 E(IMPR)=206.095 E(VDW )=1597.034 E(ELEC)=-29798.833 | | E(HARM)=2530.970 E(CDIH)=16.280 E(NCS )=0.000 E(NOE )=39.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1729.956 E(kin)=577.262 temperature=21.184 | | Etotal =1341.068 grad(E)=1.552 E(BOND)=297.577 E(ANGL)=210.640 | | E(DIHE)=3.509 E(IMPR)=16.720 E(VDW )=143.776 E(ELEC)=355.981 | | E(HARM)=759.886 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=6.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 888809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6476.892 E(kin)=10846.573 temperature=398.034 | | Etotal =-17323.465 grad(E)=33.263 E(BOND)=3912.875 E(ANGL)=2660.243 | | E(DIHE)=1077.243 E(IMPR)=215.260 E(VDW )=1532.006 E(ELEC)=-29450.702 | | E(HARM)=2674.131 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=42.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6556.124 E(kin)=10900.889 temperature=400.027 | | Etotal =-17457.013 grad(E)=33.257 E(BOND)=3946.791 E(ANGL)=2689.151 | | E(DIHE)=1088.084 E(IMPR)=207.109 E(VDW )=1679.503 E(ELEC)=-29750.765 | | E(HARM)=2624.379 E(CDIH)=17.902 E(NCS )=0.000 E(NOE )=40.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.619 E(kin)=144.690 temperature=5.310 | | Etotal =149.284 grad(E)=0.641 E(BOND)=138.863 E(ANGL)=109.877 | | E(DIHE)=4.262 E(IMPR)=5.771 E(VDW )=81.799 E(ELEC)=138.720 | | E(HARM)=38.642 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7110.061 E(kin)=10618.312 temperature=389.658 | | Etotal =-17728.373 grad(E)=32.829 E(BOND)=3869.694 E(ANGL)=2644.762 | | E(DIHE)=1089.979 E(IMPR)=206.433 E(VDW )=1624.523 E(ELEC)=-29782.811 | | E(HARM)=2562.106 E(CDIH)=16.821 E(NCS )=0.000 E(NOE )=40.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1466.086 E(kin)=518.708 temperature=19.035 | | Etotal =1114.998 grad(E)=1.355 E(BOND)=261.600 E(ANGL)=185.981 | | E(DIHE)=4.007 E(IMPR)=14.061 E(VDW )=132.373 E(ELEC)=302.340 | | E(HARM)=622.405 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=6.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 888383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6643.854 E(kin)=11196.736 temperature=410.884 | | Etotal =-17840.590 grad(E)=32.227 E(BOND)=3726.413 E(ANGL)=2528.476 | | E(DIHE)=1077.281 E(IMPR)=213.361 E(VDW )=1668.864 E(ELEC)=-29615.321 | | E(HARM)=2503.668 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=39.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6439.493 E(kin)=10936.883 temperature=401.348 | | Etotal =-17376.376 grad(E)=33.325 E(BOND)=3931.654 E(ANGL)=2682.049 | | E(DIHE)=1078.549 E(IMPR)=212.969 E(VDW )=1591.895 E(ELEC)=-29631.177 | | E(HARM)=2699.389 E(CDIH)=17.440 E(NCS )=0.000 E(NOE )=40.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.203 E(kin)=146.874 temperature=5.390 | | Etotal =185.624 grad(E)=0.620 E(BOND)=167.499 E(ANGL)=88.877 | | E(DIHE)=3.407 E(IMPR)=2.563 E(VDW )=58.379 E(ELEC)=148.808 | | E(HARM)=92.938 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6942.419 E(kin)=10697.955 temperature=392.580 | | Etotal =-17640.374 grad(E)=32.953 E(BOND)=3885.184 E(ANGL)=2654.084 | | E(DIHE)=1087.122 E(IMPR)=208.067 E(VDW )=1616.366 E(ELEC)=-29744.902 | | E(HARM)=2596.427 E(CDIH)=16.976 E(NCS )=0.000 E(NOE )=40.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1303.004 E(kin)=475.621 temperature=17.454 | | Etotal =981.968 grad(E)=1.232 E(BOND)=243.022 E(ANGL)=167.861 | | E(DIHE)=6.280 E(IMPR)=12.567 E(VDW )=119.137 E(ELEC)=280.008 | | E(HARM)=544.274 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=5.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54727 -0.15435 -10.16021 velocity [A/ps] : 0.01552 0.01912 0.04156 ang. mom. [amu A/ps] :-188216.16647-176915.77381 393982.81364 kin. ener. [Kcal/mol] : 1.27458 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54727 -0.15435 -10.16021 velocity [A/ps] : -0.03725 0.02072 0.05891 ang. mom. [amu A/ps] :-228038.00209 249041.57605-371267.99792 kin. ener. [Kcal/mol] : 2.88781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54727 -0.15435 -10.16021 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)=-6625.410 E(kin)=13718.847 temperature=503.437 | | Etotal =-20344.258 grad(E)=31.746 E(BOND)=3726.413 E(ANGL)=2528.476 | | E(DIHE)=1077.281 E(IMPR)=213.361 E(VDW )=1668.864 E(ELEC)=-29615.321 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=39.570 | | 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 887982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-569.250 E(kin)=13274.072 temperature=487.116 | | Etotal =-13843.322 grad(E)=38.441 E(BOND)=5030.200 E(ANGL)=3381.257 | | E(DIHE)=1082.052 E(IMPR)=253.959 E(VDW )=1273.529 E(ELEC)=-28686.310 | | E(HARM)=3732.417 E(CDIH)=21.056 E(NCS )=0.000 E(NOE )=68.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3240.638 E(kin)=12628.574 temperature=463.428 | | Etotal =-15869.211 grad(E)=36.203 E(BOND)=4538.901 E(ANGL)=3106.954 | | E(DIHE)=1081.394 E(IMPR)=228.082 E(VDW )=1565.264 E(ELEC)=-29253.786 | | E(HARM)=2790.989 E(CDIH)=19.711 E(NCS )=0.000 E(NOE )=53.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2064.574 E(kin)=501.725 temperature=18.412 | | Etotal =1885.248 grad(E)=1.709 E(BOND)=321.671 E(ANGL)=243.700 | | E(DIHE)=3.877 E(IMPR)=13.489 E(VDW )=191.116 E(ELEC)=362.432 | | E(HARM)=1257.545 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=8.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 889170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-798.184 E(kin)=13472.435 temperature=494.395 | | Etotal =-14270.620 grad(E)=38.743 E(BOND)=4965.007 E(ANGL)=3592.725 | | E(DIHE)=1092.505 E(IMPR)=238.803 E(VDW )=1750.551 E(ELEC)=-29230.054 | | E(HARM)=3256.022 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=49.744 | | 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)=-659.374 E(kin)=13669.099 temperature=501.612 | | Etotal =-14328.474 grad(E)=38.053 E(BOND)=4945.738 E(ANGL)=3376.653 | | E(DIHE)=1084.500 E(IMPR)=235.240 E(VDW )=1459.852 E(ELEC)=-28772.059 | | E(HARM)=3278.578 E(CDIH)=18.355 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.758 E(kin)=173.882 temperature=6.381 | | Etotal =215.711 grad(E)=0.693 E(BOND)=162.210 E(ANGL)=138.450 | | E(DIHE)=4.371 E(IMPR)=6.118 E(VDW )=165.317 E(ELEC)=214.000 | | E(HARM)=152.617 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=9.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1950.006 E(kin)=13148.837 temperature=482.520 | | Etotal =-15098.843 grad(E)=37.128 E(BOND)=4742.320 E(ANGL)=3241.803 | | E(DIHE)=1082.947 E(IMPR)=231.661 E(VDW )=1512.558 E(ELEC)=-29012.923 | | E(HARM)=3034.783 E(CDIH)=19.033 E(NCS )=0.000 E(NOE )=48.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1950.978 E(kin)=641.603 temperature=23.545 | | Etotal =1547.196 grad(E)=1.599 E(BOND)=325.993 E(ANGL)=239.715 | | E(DIHE)=4.413 E(IMPR)=11.068 E(VDW )=186.294 E(ELEC)=382.873 | | E(HARM)=928.327 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=9.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 888775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-886.036 E(kin)=13655.329 temperature=501.107 | | Etotal =-14541.365 grad(E)=37.780 E(BOND)=4699.558 E(ANGL)=3331.990 | | E(DIHE)=1104.339 E(IMPR)=230.572 E(VDW )=1601.900 E(ELEC)=-28824.679 | | E(HARM)=3254.428 E(CDIH)=21.986 E(NCS )=0.000 E(NOE )=38.541 | | 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)=-864.345 E(kin)=13640.619 temperature=500.567 | | Etotal =-14504.964 grad(E)=37.870 E(BOND)=4897.399 E(ANGL)=3350.156 | | E(DIHE)=1096.515 E(IMPR)=231.386 E(VDW )=1679.636 E(ELEC)=-29078.484 | | E(HARM)=3244.402 E(CDIH)=22.261 E(NCS )=0.000 E(NOE )=51.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.769 E(kin)=148.409 temperature=5.446 | | Etotal =147.562 grad(E)=0.659 E(BOND)=135.147 E(ANGL)=116.831 | | E(DIHE)=6.458 E(IMPR)=8.865 E(VDW )=61.890 E(ELEC)=132.978 | | E(HARM)=30.595 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=10.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1588.119 E(kin)=13312.764 temperature=488.536 | | Etotal =-14900.883 grad(E)=37.375 E(BOND)=4794.013 E(ANGL)=3277.921 | | E(DIHE)=1087.470 E(IMPR)=231.569 E(VDW )=1568.251 E(ELEC)=-29034.777 | | E(HARM)=3104.656 E(CDIH)=20.109 E(NCS )=0.000 E(NOE )=49.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1673.262 E(kin)=579.243 temperature=21.256 | | Etotal =1296.731 grad(E)=1.404 E(BOND)=286.845 E(ANGL)=213.231 | | E(DIHE)=8.234 E(IMPR)=10.386 E(VDW )=174.977 E(ELEC)=323.384 | | E(HARM)=764.594 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=10.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 888075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-888.714 E(kin)=13920.943 temperature=510.854 | | Etotal =-14809.657 grad(E)=36.827 E(BOND)=4696.010 E(ANGL)=3276.956 | | E(DIHE)=1101.243 E(IMPR)=228.476 E(VDW )=1551.753 E(ELEC)=-28797.229 | | E(HARM)=3059.944 E(CDIH)=25.254 E(NCS )=0.000 E(NOE )=47.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-848.790 E(kin)=13631.179 temperature=500.220 | | Etotal =-14479.969 grad(E)=37.850 E(BOND)=4870.092 E(ANGL)=3369.133 | | E(DIHE)=1094.571 E(IMPR)=224.628 E(VDW )=1520.607 E(ELEC)=-28910.728 | | E(HARM)=3279.346 E(CDIH)=22.153 E(NCS )=0.000 E(NOE )=50.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.943 E(kin)=123.359 temperature=4.527 | | Etotal =128.133 grad(E)=0.542 E(BOND)=154.516 E(ANGL)=100.372 | | E(DIHE)=4.641 E(IMPR)=7.527 E(VDW )=43.738 E(ELEC)=124.647 | | E(HARM)=87.411 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1403.287 E(kin)=13392.368 temperature=491.457 | | Etotal =-14795.655 grad(E)=37.494 E(BOND)=4813.033 E(ANGL)=3300.724 | | E(DIHE)=1089.245 E(IMPR)=229.834 E(VDW )=1556.340 E(ELEC)=-29003.765 | | E(HARM)=3148.329 E(CDIH)=20.620 E(NCS )=0.000 E(NOE )=49.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1484.105 E(kin)=523.886 temperature=19.225 | | Etotal =1139.498 grad(E)=1.263 E(BOND)=262.229 E(ANGL)=195.395 | | E(DIHE)=8.105 E(IMPR)=10.203 E(VDW )=154.488 E(ELEC)=291.895 | | E(HARM)=667.896 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=9.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.02046 -0.01911 0.00535 ang. mom. [amu A/ps] : -18499.40515 71801.63441-727316.03157 kin. ener. [Kcal/mol] : 0.44372 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.01026 -0.03350 -0.00015 ang. mom. [amu A/ps] :-314606.15402 9922.57425 -11985.57536 kin. ener. [Kcal/mol] : 0.67058 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 888253 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)=-1923.173 E(kin)=13743.941 temperature=504.358 | | Etotal =-15667.114 grad(E)=36.394 E(BOND)=4696.010 E(ANGL)=3276.956 | | E(DIHE)=3303.730 E(IMPR)=228.476 E(VDW )=1551.753 E(ELEC)=-28797.229 | | E(HARM)=0.000 E(CDIH)=25.254 E(NCS )=0.000 E(NOE )=47.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 888754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1853.638 E(kin)=13644.889 temperature=500.723 | | Etotal =-15498.527 grad(E)=36.405 E(BOND)=4588.701 E(ANGL)=3597.232 | | E(DIHE)=2785.041 E(IMPR)=284.004 E(VDW )=1183.914 E(ELEC)=-28026.343 | | E(HARM)=0.000 E(CDIH)=25.057 E(NCS )=0.000 E(NOE )=63.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.119 E(kin)=13614.090 temperature=499.593 | | Etotal =-15478.209 grad(E)=36.379 E(BOND)=4664.474 E(ANGL)=3472.328 | | E(DIHE)=2988.390 E(IMPR)=267.584 E(VDW )=1548.687 E(ELEC)=-28509.352 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=68.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.654 E(kin)=141.738 temperature=5.201 | | Etotal =169.944 grad(E)=0.244 E(BOND)=112.406 E(ANGL)=90.919 | | E(DIHE)=138.635 E(IMPR)=17.675 E(VDW )=171.569 E(ELEC)=280.268 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=5.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 891340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2197.062 E(kin)=13695.615 temperature=502.585 | | Etotal =-15892.678 grad(E)=36.335 E(BOND)=4469.954 E(ANGL)=3655.539 | | E(DIHE)=2646.868 E(IMPR)=305.427 E(VDW )=1072.140 E(ELEC)=-28139.678 | | E(HARM)=0.000 E(CDIH)=18.058 E(NCS )=0.000 E(NOE )=79.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.916 E(kin)=13671.782 temperature=501.710 | | Etotal =-15782.697 grad(E)=36.197 E(BOND)=4560.938 E(ANGL)=3610.238 | | E(DIHE)=2706.908 E(IMPR)=287.457 E(VDW )=1028.796 E(ELEC)=-28073.017 | | E(HARM)=0.000 E(CDIH)=24.339 E(NCS )=0.000 E(NOE )=71.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.031 E(kin)=114.047 temperature=4.185 | | Etotal =121.775 grad(E)=0.238 E(BOND)=127.769 E(ANGL)=59.293 | | E(DIHE)=36.016 E(IMPR)=11.184 E(VDW )=49.631 E(ELEC)=75.784 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=12.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1987.517 E(kin)=13642.936 temperature=500.652 | | Etotal =-15630.453 grad(E)=36.288 E(BOND)=4612.706 E(ANGL)=3541.283 | | E(DIHE)=2847.649 E(IMPR)=277.521 E(VDW )=1288.741 E(ELEC)=-28291.185 | | E(HARM)=0.000 E(CDIH)=22.973 E(NCS )=0.000 E(NOE )=69.858 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.636 E(kin)=131.834 temperature=4.838 | | Etotal =212.211 grad(E)=0.258 E(BOND)=130.996 E(ANGL)=103.178 | | E(DIHE)=173.397 E(IMPR)=17.818 E(VDW )=289.001 E(ELEC)=299.572 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=9.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2367.488 E(kin)=13631.646 temperature=500.237 | | Etotal =-15999.134 grad(E)=36.242 E(BOND)=4400.756 E(ANGL)=3814.903 | | E(DIHE)=2632.259 E(IMPR)=333.689 E(VDW )=1071.507 E(ELEC)=-28357.542 | | E(HARM)=0.000 E(CDIH)=47.440 E(NCS )=0.000 E(NOE )=57.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.223 E(kin)=13644.087 temperature=500.694 | | Etotal =-15970.310 grad(E)=36.020 E(BOND)=4528.418 E(ANGL)=3660.583 | | E(DIHE)=2640.454 E(IMPR)=317.265 E(VDW )=1037.606 E(ELEC)=-28250.960 | | E(HARM)=0.000 E(CDIH)=28.325 E(NCS )=0.000 E(NOE )=67.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.181 E(kin)=93.445 temperature=3.429 | | Etotal =92.901 grad(E)=0.276 E(BOND)=101.110 E(ANGL)=64.729 | | E(DIHE)=7.001 E(IMPR)=11.547 E(VDW )=40.311 E(ELEC)=104.702 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2100.419 E(kin)=13643.319 temperature=500.666 | | Etotal =-15743.739 grad(E)=36.199 E(BOND)=4584.610 E(ANGL)=3581.049 | | E(DIHE)=2778.584 E(IMPR)=290.769 E(VDW )=1205.029 E(ELEC)=-28277.776 | | E(HARM)=0.000 E(CDIH)=24.757 E(NCS )=0.000 E(NOE )=69.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.778 E(kin)=120.407 temperature=4.419 | | Etotal =242.005 grad(E)=0.293 E(BOND)=128.166 E(ANGL)=107.966 | | E(DIHE)=172.048 E(IMPR)=24.640 E(VDW )=265.024 E(ELEC)=252.671 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=9.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 907791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2840.909 E(kin)=13623.227 temperature=499.928 | | Etotal =-16464.135 grad(E)=35.957 E(BOND)=4452.943 E(ANGL)=3693.438 | | E(DIHE)=2610.031 E(IMPR)=338.305 E(VDW )=1267.712 E(ELEC)=-28940.934 | | E(HARM)=0.000 E(CDIH)=31.797 E(NCS )=0.000 E(NOE )=82.571 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2667.251 E(kin)=13684.218 temperature=502.167 | | Etotal =-16351.469 grad(E)=35.824 E(BOND)=4493.415 E(ANGL)=3652.510 | | E(DIHE)=2625.229 E(IMPR)=339.102 E(VDW )=1134.023 E(ELEC)=-28698.743 | | E(HARM)=0.000 E(CDIH)=34.337 E(NCS )=0.000 E(NOE )=68.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.574 E(kin)=97.520 temperature=3.579 | | Etotal =178.999 grad(E)=0.263 E(BOND)=97.599 E(ANGL)=55.294 | | E(DIHE)=8.568 E(IMPR)=7.135 E(VDW )=65.576 E(ELEC)=164.721 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=10.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2242.127 E(kin)=13653.544 temperature=501.041 | | Etotal =-15895.671 grad(E)=36.105 E(BOND)=4561.812 E(ANGL)=3598.914 | | E(DIHE)=2740.245 E(IMPR)=302.852 E(VDW )=1187.278 E(ELEC)=-28383.018 | | E(HARM)=0.000 E(CDIH)=27.152 E(NCS )=0.000 E(NOE )=69.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=318.866 E(kin)=116.467 temperature=4.274 | | Etotal =348.117 grad(E)=0.328 E(BOND)=127.517 E(ANGL)=102.295 | | E(DIHE)=163.182 E(IMPR)=30.101 E(VDW )=233.878 E(ELEC)=296.467 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=9.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 920413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3152.629 E(kin)=13486.779 temperature=494.921 | | Etotal =-16639.408 grad(E)=35.619 E(BOND)=4443.722 E(ANGL)=3626.317 | | E(DIHE)=2647.900 E(IMPR)=342.398 E(VDW )=1133.702 E(ELEC)=-28943.550 | | E(HARM)=0.000 E(CDIH)=41.474 E(NCS )=0.000 E(NOE )=68.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3025.227 E(kin)=13659.018 temperature=501.242 | | Etotal =-16684.245 grad(E)=35.605 E(BOND)=4450.118 E(ANGL)=3578.569 | | E(DIHE)=2623.213 E(IMPR)=329.087 E(VDW )=1206.811 E(ELEC)=-28979.066 | | E(HARM)=0.000 E(CDIH)=32.042 E(NCS )=0.000 E(NOE )=74.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.964 E(kin)=88.964 temperature=3.265 | | Etotal =117.018 grad(E)=0.236 E(BOND)=94.178 E(ANGL)=66.336 | | E(DIHE)=14.004 E(IMPR)=6.973 E(VDW )=66.227 E(ELEC)=60.866 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2398.747 E(kin)=13654.639 temperature=501.081 | | Etotal =-16053.386 grad(E)=36.005 E(BOND)=4539.473 E(ANGL)=3594.845 | | E(DIHE)=2716.839 E(IMPR)=308.099 E(VDW )=1191.185 E(ELEC)=-28502.228 | | E(HARM)=0.000 E(CDIH)=28.130 E(NCS )=0.000 E(NOE )=70.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=425.886 E(kin)=111.532 temperature=4.093 | | Etotal =446.299 grad(E)=0.371 E(BOND)=129.532 E(ANGL)=96.528 | | E(DIHE)=153.406 E(IMPR)=29.064 E(VDW )=211.417 E(ELEC)=357.630 | | E(HARM)=0.000 E(CDIH)=7.631 E(NCS )=0.000 E(NOE )=9.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3459.555 E(kin)=13665.282 temperature=501.472 | | Etotal =-17124.837 grad(E)=34.912 E(BOND)=4378.212 E(ANGL)=3602.855 | | E(DIHE)=2613.388 E(IMPR)=348.085 E(VDW )=1124.423 E(ELEC)=-29284.458 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=71.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3199.394 E(kin)=13665.034 temperature=501.463 | | Etotal =-16864.428 grad(E)=35.454 E(BOND)=4417.000 E(ANGL)=3608.196 | | E(DIHE)=2640.645 E(IMPR)=345.308 E(VDW )=1143.422 E(ELEC)=-29128.250 | | E(HARM)=0.000 E(CDIH)=29.810 E(NCS )=0.000 E(NOE )=79.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.878 E(kin)=78.195 temperature=2.869 | | Etotal =164.690 grad(E)=0.281 E(BOND)=71.879 E(ANGL)=54.959 | | E(DIHE)=12.675 E(IMPR)=8.189 E(VDW )=63.997 E(ELEC)=71.751 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2532.188 E(kin)=13656.371 temperature=501.145 | | Etotal =-16188.560 grad(E)=35.913 E(BOND)=4519.061 E(ANGL)=3597.071 | | E(DIHE)=2704.140 E(IMPR)=314.301 E(VDW )=1183.224 E(ELEC)=-28606.565 | | E(HARM)=0.000 E(CDIH)=28.410 E(NCS )=0.000 E(NOE )=71.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=492.603 E(kin)=106.772 temperature=3.918 | | Etotal =511.728 grad(E)=0.412 E(BOND)=130.101 E(ANGL)=91.066 | | E(DIHE)=142.983 E(IMPR)=30.123 E(VDW )=195.569 E(ELEC)=402.333 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=9.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3608.345 E(kin)=13702.327 temperature=502.831 | | Etotal =-17310.672 grad(E)=35.293 E(BOND)=4532.685 E(ANGL)=3467.089 | | E(DIHE)=2620.584 E(IMPR)=345.955 E(VDW )=1311.128 E(ELEC)=-29693.507 | | E(HARM)=0.000 E(CDIH)=25.102 E(NCS )=0.000 E(NOE )=80.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3541.352 E(kin)=13646.061 temperature=500.766 | | Etotal =-17187.413 grad(E)=35.324 E(BOND)=4391.804 E(ANGL)=3569.204 | | E(DIHE)=2617.318 E(IMPR)=343.247 E(VDW )=1202.957 E(ELEC)=-29411.949 | | E(HARM)=0.000 E(CDIH)=25.425 E(NCS )=0.000 E(NOE )=74.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.130 E(kin)=65.733 temperature=2.412 | | Etotal =87.759 grad(E)=0.247 E(BOND)=82.659 E(ANGL)=68.847 | | E(DIHE)=14.233 E(IMPR)=6.906 E(VDW )=67.448 E(ELEC)=95.837 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=9.246 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-2676.355 E(kin)=13654.898 temperature=501.091 | | Etotal =-16331.253 grad(E)=35.829 E(BOND)=4500.881 E(ANGL)=3593.090 | | E(DIHE)=2691.737 E(IMPR)=318.436 E(VDW )=1186.043 E(ELEC)=-28721.620 | | E(HARM)=0.000 E(CDIH)=27.983 E(NCS )=0.000 E(NOE )=72.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=577.275 E(kin)=101.989 temperature=3.743 | | Etotal =589.682 grad(E)=0.443 E(BOND)=132.164 E(ANGL)=88.772 | | E(DIHE)=135.925 E(IMPR)=29.786 E(VDW )=182.978 E(ELEC)=468.492 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=9.845 | | 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 964844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3922.645 E(kin)=13632.073 temperature=500.253 | | Etotal =-17554.718 grad(E)=34.805 E(BOND)=4400.989 E(ANGL)=3557.853 | | E(DIHE)=2635.644 E(IMPR)=350.630 E(VDW )=1281.672 E(ELEC)=-29888.417 | | E(HARM)=0.000 E(CDIH)=23.851 E(NCS )=0.000 E(NOE )=83.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3881.213 E(kin)=13659.845 temperature=501.272 | | Etotal =-17541.058 grad(E)=35.115 E(BOND)=4350.297 E(ANGL)=3541.435 | | E(DIHE)=2621.727 E(IMPR)=345.372 E(VDW )=1293.513 E(ELEC)=-29792.586 | | E(HARM)=0.000 E(CDIH)=27.697 E(NCS )=0.000 E(NOE )=71.486 | | 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)=128.802 E(kin)=94.048 temperature=3.451 | | Etotal =127.052 grad(E)=0.335 E(BOND)=60.822 E(ANGL)=68.169 | | E(DIHE)=13.866 E(IMPR)=4.448 E(VDW )=50.092 E(ELEC)=56.480 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2826.962 E(kin)=13655.517 temperature=501.113 | | Etotal =-16482.479 grad(E)=35.740 E(BOND)=4482.058 E(ANGL)=3586.633 | | E(DIHE)=2682.986 E(IMPR)=321.803 E(VDW )=1199.477 E(ELEC)=-28855.491 | | E(HARM)=0.000 E(CDIH)=27.948 E(NCS )=0.000 E(NOE )=72.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=672.639 E(kin)=101.044 temperature=3.708 | | Etotal =682.907 grad(E)=0.492 E(BOND)=135.006 E(ANGL)=88.137 | | E(DIHE)=129.330 E(IMPR)=29.294 E(VDW )=175.706 E(ELEC)=563.824 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=9.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4132.695 E(kin)=13702.705 temperature=502.845 | | Etotal =-17835.401 grad(E)=34.629 E(BOND)=4334.171 E(ANGL)=3503.446 | | E(DIHE)=2619.295 E(IMPR)=336.778 E(VDW )=1150.293 E(ELEC)=-29887.066 | | E(HARM)=0.000 E(CDIH)=28.947 E(NCS )=0.000 E(NOE )=78.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4009.370 E(kin)=13653.296 temperature=501.032 | | Etotal =-17662.666 grad(E)=35.043 E(BOND)=4323.956 E(ANGL)=3545.265 | | E(DIHE)=2606.389 E(IMPR)=339.680 E(VDW )=1172.902 E(ELEC)=-29756.231 | | E(HARM)=0.000 E(CDIH)=29.573 E(NCS )=0.000 E(NOE )=75.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.833 E(kin)=69.005 temperature=2.532 | | Etotal =93.156 grad(E)=0.261 E(BOND)=64.807 E(ANGL)=54.249 | | E(DIHE)=13.496 E(IMPR)=7.136 E(VDW )=60.845 E(ELEC)=65.534 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2958.341 E(kin)=13655.270 temperature=501.104 | | Etotal =-16613.611 grad(E)=35.662 E(BOND)=4464.491 E(ANGL)=3582.036 | | E(DIHE)=2674.475 E(IMPR)=323.789 E(VDW )=1196.524 E(ELEC)=-28955.573 | | E(HARM)=0.000 E(CDIH)=28.128 E(NCS )=0.000 E(NOE )=72.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=735.328 E(kin)=98.005 temperature=3.596 | | Etotal =743.688 grad(E)=0.520 E(BOND)=138.336 E(ANGL)=86.029 | | E(DIHE)=124.368 E(IMPR)=28.284 E(VDW )=167.103 E(ELEC)=602.648 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=9.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4358.605 E(kin)=13580.617 temperature=498.365 | | Etotal =-17939.222 grad(E)=34.926 E(BOND)=4380.208 E(ANGL)=3514.377 | | E(DIHE)=2600.175 E(IMPR)=347.475 E(VDW )=1103.056 E(ELEC)=-29977.759 | | E(HARM)=0.000 E(CDIH)=24.697 E(NCS )=0.000 E(NOE )=68.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4222.691 E(kin)=13652.363 temperature=500.998 | | Etotal =-17875.055 grad(E)=34.917 E(BOND)=4301.205 E(ANGL)=3523.719 | | E(DIHE)=2599.190 E(IMPR)=348.654 E(VDW )=1223.525 E(ELEC)=-29971.012 | | E(HARM)=0.000 E(CDIH)=26.733 E(NCS )=0.000 E(NOE )=72.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=85.440 E(kin)=63.914 temperature=2.345 | | Etotal =110.992 grad(E)=0.286 E(BOND)=66.232 E(ANGL)=60.159 | | E(DIHE)=13.288 E(IMPR)=13.133 E(VDW )=63.908 E(ELEC)=104.274 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=7.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3084.776 E(kin)=13654.979 temperature=501.094 | | Etotal =-16739.755 grad(E)=35.588 E(BOND)=4448.163 E(ANGL)=3576.205 | | E(DIHE)=2666.946 E(IMPR)=326.276 E(VDW )=1199.224 E(ELEC)=-29057.117 | | E(HARM)=0.000 E(CDIH)=27.989 E(NCS )=0.000 E(NOE )=72.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=794.505 E(kin)=95.152 temperature=3.492 | | Etotal =801.379 grad(E)=0.549 E(BOND)=141.638 E(ANGL)=85.609 | | E(DIHE)=120.202 E(IMPR)=28.158 E(VDW )=160.016 E(ELEC)=648.656 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=9.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4343.335 E(kin)=13662.484 temperature=501.369 | | Etotal =-18005.819 grad(E)=35.026 E(BOND)=4321.460 E(ANGL)=3541.543 | | E(DIHE)=2555.815 E(IMPR)=319.089 E(VDW )=1260.667 E(ELEC)=-30074.690 | | E(HARM)=0.000 E(CDIH)=28.262 E(NCS )=0.000 E(NOE )=42.034 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4313.820 E(kin)=13626.178 temperature=500.037 | | Etotal =-17939.998 grad(E)=34.881 E(BOND)=4289.042 E(ANGL)=3491.538 | | E(DIHE)=2601.448 E(IMPR)=336.819 E(VDW )=1235.408 E(ELEC)=-29981.060 | | E(HARM)=0.000 E(CDIH)=29.939 E(NCS )=0.000 E(NOE )=56.868 | | 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)=28.577 E(kin)=49.064 temperature=1.800 | | Etotal =56.648 grad(E)=0.206 E(BOND)=60.715 E(ANGL)=47.503 | | E(DIHE)=15.934 E(IMPR)=17.802 E(VDW )=66.763 E(ELEC)=69.990 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=7.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3196.507 E(kin)=13652.361 temperature=500.998 | | Etotal =-16848.868 grad(E)=35.524 E(BOND)=4433.697 E(ANGL)=3568.508 | | E(DIHE)=2660.992 E(IMPR)=327.234 E(VDW )=1202.514 E(ELEC)=-29141.112 | | E(HARM)=0.000 E(CDIH)=28.166 E(NCS )=0.000 E(NOE )=71.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=835.923 E(kin)=92.294 temperature=3.387 | | Etotal =838.555 grad(E)=0.565 E(BOND)=143.754 E(ANGL)=86.372 | | E(DIHE)=116.244 E(IMPR)=27.546 E(VDW )=154.243 E(ELEC)=673.424 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=9.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1020829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4398.883 E(kin)=13610.074 temperature=499.446 | | Etotal =-18008.957 grad(E)=34.783 E(BOND)=4272.324 E(ANGL)=3518.834 | | E(DIHE)=2562.628 E(IMPR)=350.079 E(VDW )=1091.112 E(ELEC)=-29888.472 | | E(HARM)=0.000 E(CDIH)=23.489 E(NCS )=0.000 E(NOE )=61.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4441.277 E(kin)=13628.401 temperature=500.118 | | Etotal =-18069.678 grad(E)=34.824 E(BOND)=4271.920 E(ANGL)=3506.051 | | E(DIHE)=2567.661 E(IMPR)=335.002 E(VDW )=1126.480 E(ELEC)=-29969.314 | | E(HARM)=0.000 E(CDIH)=26.145 E(NCS )=0.000 E(NOE )=66.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.131 E(kin)=57.306 temperature=2.103 | | Etotal =59.669 grad(E)=0.155 E(BOND)=67.258 E(ANGL)=40.551 | | E(DIHE)=6.514 E(IMPR)=10.360 E(VDW )=51.244 E(ELEC)=56.904 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=8.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3300.238 E(kin)=13650.364 temperature=500.924 | | Etotal =-16950.602 grad(E)=35.465 E(BOND)=4420.216 E(ANGL)=3563.303 | | E(DIHE)=2653.214 E(IMPR)=327.882 E(VDW )=1196.177 E(ELEC)=-29210.128 | | E(HARM)=0.000 E(CDIH)=27.998 E(NCS )=0.000 E(NOE )=70.736 | | 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 600 steps ----------------------- | E(kin)+E(total)=871.209 E(kin)=90.143 temperature=3.308 | | Etotal =871.046 grad(E)=0.576 E(BOND)=146.011 E(ANGL)=85.285 | | E(DIHE)=114.261 E(IMPR)=26.629 E(VDW )=149.896 E(ELEC)=684.379 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=9.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1029686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4323.136 E(kin)=13628.048 temperature=500.105 | | Etotal =-17951.185 grad(E)=35.013 E(BOND)=4258.978 E(ANGL)=3551.125 | | E(DIHE)=2533.977 E(IMPR)=361.010 E(VDW )=1190.819 E(ELEC)=-29940.273 | | E(HARM)=0.000 E(CDIH)=22.612 E(NCS )=0.000 E(NOE )=70.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4400.571 E(kin)=13617.754 temperature=499.728 | | Etotal =-18018.324 grad(E)=34.880 E(BOND)=4281.330 E(ANGL)=3515.659 | | E(DIHE)=2539.803 E(IMPR)=352.806 E(VDW )=1174.536 E(ELEC)=-29968.505 | | E(HARM)=0.000 E(CDIH)=26.888 E(NCS )=0.000 E(NOE )=59.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.070 E(kin)=45.958 temperature=1.687 | | Etotal =66.654 grad(E)=0.183 E(BOND)=57.759 E(ANGL)=37.275 | | E(DIHE)=15.132 E(IMPR)=13.919 E(VDW )=46.705 E(ELEC)=76.468 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=5.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3384.879 E(kin)=13647.856 temperature=500.832 | | Etotal =-17032.735 grad(E)=35.420 E(BOND)=4409.532 E(ANGL)=3559.638 | | E(DIHE)=2644.490 E(IMPR)=329.799 E(VDW )=1194.513 E(ELEC)=-29268.465 | | E(HARM)=0.000 E(CDIH)=27.912 E(NCS )=0.000 E(NOE )=69.846 | | 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 650 steps ----------------------- | E(kin)+E(total)=886.979 E(kin)=87.970 temperature=3.228 | | Etotal =884.109 grad(E)=0.577 E(BOND)=145.965 E(ANGL)=83.559 | | E(DIHE)=113.939 E(IMPR)=26.713 E(VDW )=144.711 E(ELEC)=688.211 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=10.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4469.076 E(kin)=13675.505 temperature=501.847 | | Etotal =-18144.581 grad(E)=35.099 E(BOND)=4319.465 E(ANGL)=3467.794 | | E(DIHE)=2575.967 E(IMPR)=366.967 E(VDW )=1102.931 E(ELEC)=-30078.391 | | E(HARM)=0.000 E(CDIH)=30.813 E(NCS )=0.000 E(NOE )=69.872 | | 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)=-4378.911 E(kin)=13645.600 temperature=500.750 | | Etotal =-18024.512 grad(E)=34.922 E(BOND)=4279.614 E(ANGL)=3538.747 | | E(DIHE)=2544.278 E(IMPR)=364.055 E(VDW )=1114.132 E(ELEC)=-29965.504 | | E(HARM)=0.000 E(CDIH)=26.241 E(NCS )=0.000 E(NOE )=73.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.786 E(kin)=52.211 temperature=1.916 | | Etotal =77.959 grad(E)=0.140 E(BOND)=55.247 E(ANGL)=36.490 | | E(DIHE)=15.816 E(IMPR)=5.610 E(VDW )=33.236 E(ELEC)=62.021 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=10.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3455.881 E(kin)=13647.695 temperature=500.826 | | Etotal =-17103.576 grad(E)=35.385 E(BOND)=4400.252 E(ANGL)=3558.146 | | E(DIHE)=2637.332 E(IMPR)=332.246 E(VDW )=1188.771 E(ELEC)=-29318.254 | | E(HARM)=0.000 E(CDIH)=27.793 E(NCS )=0.000 E(NOE )=70.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=892.342 E(kin)=85.913 temperature=3.153 | | Etotal =889.658 grad(E)=0.572 E(BOND)=145.332 E(ANGL)=81.286 | | E(DIHE)=112.866 E(IMPR)=27.252 E(VDW )=141.255 E(ELEC)=687.243 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=10.252 | | 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 1049744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4632.971 E(kin)=13631.531 temperature=500.233 | | Etotal =-18264.502 grad(E)=34.586 E(BOND)=4252.713 E(ANGL)=3475.662 | | E(DIHE)=2557.059 E(IMPR)=357.627 E(VDW )=1210.367 E(ELEC)=-30210.340 | | E(HARM)=0.000 E(CDIH)=25.852 E(NCS )=0.000 E(NOE )=66.559 | | 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)=-4633.531 E(kin)=13642.222 temperature=500.626 | | Etotal =-18275.752 grad(E)=34.731 E(BOND)=4267.491 E(ANGL)=3462.091 | | E(DIHE)=2558.850 E(IMPR)=353.753 E(VDW )=1074.147 E(ELEC)=-30092.406 | | E(HARM)=0.000 E(CDIH)=28.471 E(NCS )=0.000 E(NOE )=71.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.766 E(kin)=62.023 temperature=2.276 | | Etotal =51.823 grad(E)=0.158 E(BOND)=63.549 E(ANGL)=37.527 | | E(DIHE)=12.571 E(IMPR)=9.264 E(VDW )=49.145 E(ELEC)=74.753 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3534.391 E(kin)=13647.330 temperature=500.813 | | Etotal =-17181.721 grad(E)=35.341 E(BOND)=4391.402 E(ANGL)=3551.742 | | E(DIHE)=2632.100 E(IMPR)=333.680 E(VDW )=1181.130 E(ELEC)=-29369.864 | | E(HARM)=0.000 E(CDIH)=27.838 E(NCS )=0.000 E(NOE )=70.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=910.839 E(kin)=84.542 temperature=3.102 | | Etotal =907.963 grad(E)=0.578 E(BOND)=145.187 E(ANGL)=82.673 | | E(DIHE)=110.830 E(IMPR)=26.976 E(VDW )=140.005 E(ELEC)=691.722 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=9.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1055531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4587.319 E(kin)=13610.695 temperature=499.469 | | Etotal =-18198.014 grad(E)=34.719 E(BOND)=4226.782 E(ANGL)=3520.893 | | E(DIHE)=2542.220 E(IMPR)=344.641 E(VDW )=1071.702 E(ELEC)=-30011.447 | | E(HARM)=0.000 E(CDIH)=33.616 E(NCS )=0.000 E(NOE )=73.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4627.947 E(kin)=13619.068 temperature=499.776 | | Etotal =-18247.015 grad(E)=34.732 E(BOND)=4261.870 E(ANGL)=3513.569 | | E(DIHE)=2531.043 E(IMPR)=350.513 E(VDW )=1181.590 E(ELEC)=-30179.371 | | E(HARM)=0.000 E(CDIH)=28.646 E(NCS )=0.000 E(NOE )=65.125 | | 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)=15.924 E(kin)=38.165 temperature=1.401 | | Etotal =42.844 grad(E)=0.134 E(BOND)=56.515 E(ANGL)=41.762 | | E(DIHE)=13.655 E(IMPR)=8.167 E(VDW )=63.515 E(ELEC)=92.976 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3602.738 E(kin)=13645.564 temperature=500.748 | | Etotal =-17248.302 grad(E)=35.303 E(BOND)=4383.306 E(ANGL)=3549.356 | | E(DIHE)=2625.784 E(IMPR)=334.732 E(VDW )=1181.158 E(ELEC)=-29420.458 | | E(HARM)=0.000 E(CDIH)=27.889 E(NCS )=0.000 E(NOE )=69.931 | | 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 800 steps ----------------------- | E(kin)+E(total)=920.794 E(kin)=82.695 temperature=3.035 | | Etotal =916.233 grad(E)=0.580 E(BOND)=144.722 E(ANGL)=81.253 | | E(DIHE)=110.117 E(IMPR)=26.514 E(VDW )=136.486 E(ELEC)=698.220 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=10.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1060932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4554.450 E(kin)=13645.207 temperature=500.735 | | Etotal =-18199.657 grad(E)=34.772 E(BOND)=4218.380 E(ANGL)=3535.569 | | E(DIHE)=2547.588 E(IMPR)=346.722 E(VDW )=936.382 E(ELEC)=-29883.670 | | E(HARM)=0.000 E(CDIH)=27.113 E(NCS )=0.000 E(NOE )=72.259 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4571.954 E(kin)=13622.800 temperature=499.913 | | Etotal =-18194.754 grad(E)=34.742 E(BOND)=4255.445 E(ANGL)=3550.567 | | E(DIHE)=2535.283 E(IMPR)=341.044 E(VDW )=1021.121 E(ELEC)=-30004.749 | | E(HARM)=0.000 E(CDIH)=33.728 E(NCS )=0.000 E(NOE )=72.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.999 E(kin)=42.473 temperature=1.559 | | Etotal =50.063 grad(E)=0.164 E(BOND)=74.266 E(ANGL)=35.345 | | E(DIHE)=12.896 E(IMPR)=5.208 E(VDW )=44.694 E(ELEC)=64.495 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=5.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3659.751 E(kin)=13644.225 temperature=500.699 | | Etotal =-17303.976 grad(E)=35.270 E(BOND)=4375.785 E(ANGL)=3549.428 | | E(DIHE)=2620.460 E(IMPR)=335.103 E(VDW )=1171.744 E(ELEC)=-29454.828 | | E(HARM)=0.000 E(CDIH)=28.232 E(NCS )=0.000 E(NOE )=70.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=921.979 E(kin)=81.061 temperature=2.975 | | Etotal =916.429 grad(E)=0.579 E(BOND)=144.713 E(ANGL)=79.293 | | E(DIHE)=108.975 E(IMPR)=25.796 E(VDW )=138.087 E(ELEC)=691.361 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1064016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4393.535 E(kin)=13594.211 temperature=498.864 | | Etotal =-17987.745 grad(E)=34.871 E(BOND)=4195.405 E(ANGL)=3571.524 | | E(DIHE)=2532.305 E(IMPR)=342.810 E(VDW )=1012.756 E(ELEC)=-29748.808 | | E(HARM)=0.000 E(CDIH)=34.060 E(NCS )=0.000 E(NOE )=72.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4509.119 E(kin)=13604.073 temperature=499.226 | | Etotal =-18113.192 grad(E)=34.711 E(BOND)=4242.643 E(ANGL)=3515.318 | | E(DIHE)=2521.562 E(IMPR)=342.161 E(VDW )=943.412 E(ELEC)=-29784.802 | | E(HARM)=0.000 E(CDIH)=27.802 E(NCS )=0.000 E(NOE )=78.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.687 E(kin)=57.534 temperature=2.111 | | Etotal =83.821 grad(E)=0.203 E(BOND)=63.380 E(ANGL)=44.459 | | E(DIHE)=16.047 E(IMPR)=6.272 E(VDW )=65.930 E(ELEC)=55.274 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3706.938 E(kin)=13641.994 temperature=500.617 | | Etotal =-17348.932 grad(E)=35.239 E(BOND)=4368.388 E(ANGL)=3547.533 | | E(DIHE)=2614.966 E(IMPR)=335.495 E(VDW )=1159.059 E(ELEC)=-29473.160 | | E(HARM)=0.000 E(CDIH)=28.208 E(NCS )=0.000 E(NOE )=70.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=916.963 E(kin)=80.464 temperature=2.953 | | Etotal =909.908 grad(E)=0.579 E(BOND)=144.678 E(ANGL)=78.159 | | E(DIHE)=108.367 E(IMPR)=25.165 E(VDW )=144.865 E(ELEC)=676.246 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=9.836 | | 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 1066995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4632.917 E(kin)=13635.708 temperature=500.387 | | Etotal =-18268.625 grad(E)=34.580 E(BOND)=4190.226 E(ANGL)=3467.276 | | E(DIHE)=2511.323 E(IMPR)=351.799 E(VDW )=915.952 E(ELEC)=-29782.833 | | E(HARM)=0.000 E(CDIH)=18.184 E(NCS )=0.000 E(NOE )=59.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4566.565 E(kin)=13656.251 temperature=501.140 | | Etotal =-18222.816 grad(E)=34.645 E(BOND)=4240.947 E(ANGL)=3520.508 | | E(DIHE)=2513.655 E(IMPR)=351.955 E(VDW )=900.451 E(ELEC)=-29843.508 | | E(HARM)=0.000 E(CDIH)=28.327 E(NCS )=0.000 E(NOE )=64.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.080 E(kin)=51.231 temperature=1.880 | | Etotal =77.999 grad(E)=0.122 E(BOND)=70.957 E(ANGL)=46.221 | | E(DIHE)=9.876 E(IMPR)=6.932 E(VDW )=31.791 E(ELEC)=63.544 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=8.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3752.182 E(kin)=13642.744 temperature=500.645 | | Etotal =-17394.926 grad(E)=35.208 E(BOND)=4361.681 E(ANGL)=3546.110 | | E(DIHE)=2609.634 E(IMPR)=336.361 E(VDW )=1145.448 E(ELEC)=-29492.652 | | E(HARM)=0.000 E(CDIH)=28.214 E(NCS )=0.000 E(NOE )=70.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=913.138 E(kin)=79.258 temperature=2.909 | | Etotal =907.058 grad(E)=0.580 E(BOND)=144.585 E(ANGL)=77.047 | | E(DIHE)=107.899 E(IMPR)=24.819 E(VDW )=152.542 E(ELEC)=663.544 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=9.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1068609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4515.854 E(kin)=13635.282 temperature=500.371 | | Etotal =-18151.136 grad(E)=34.875 E(BOND)=4175.337 E(ANGL)=3564.032 | | E(DIHE)=2520.491 E(IMPR)=369.752 E(VDW )=899.884 E(ELEC)=-29784.735 | | E(HARM)=0.000 E(CDIH)=34.170 E(NCS )=0.000 E(NOE )=69.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4584.000 E(kin)=13611.083 temperature=499.483 | | Etotal =-18195.083 grad(E)=34.666 E(BOND)=4228.733 E(ANGL)=3587.498 | | E(DIHE)=2512.324 E(IMPR)=363.613 E(VDW )=850.488 E(ELEC)=-29830.382 | | E(HARM)=0.000 E(CDIH)=27.509 E(NCS )=0.000 E(NOE )=65.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.518 E(kin)=51.809 temperature=1.901 | | Etotal =78.381 grad(E)=0.177 E(BOND)=75.382 E(ANGL)=43.204 | | E(DIHE)=19.337 E(IMPR)=7.380 E(VDW )=31.645 E(ELEC)=74.333 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=3.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3793.773 E(kin)=13641.161 temperature=500.587 | | Etotal =-17434.934 grad(E)=35.181 E(BOND)=4355.033 E(ANGL)=3548.180 | | E(DIHE)=2604.768 E(IMPR)=337.724 E(VDW )=1130.700 E(ELEC)=-29509.538 | | E(HARM)=0.000 E(CDIH)=28.179 E(NCS )=0.000 E(NOE )=70.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=908.397 E(kin)=78.420 temperature=2.878 | | Etotal =901.297 grad(E)=0.579 E(BOND)=144.856 E(ANGL)=76.250 | | E(DIHE)=107.371 E(IMPR)=24.963 E(VDW )=162.137 E(ELEC)=651.130 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=9.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4349.154 E(kin)=13650.017 temperature=500.912 | | Etotal =-17999.170 grad(E)=34.522 E(BOND)=4166.046 E(ANGL)=3552.998 | | E(DIHE)=2543.345 E(IMPR)=327.296 E(VDW )=877.403 E(ELEC)=-29554.256 | | E(HARM)=0.000 E(CDIH)=30.575 E(NCS )=0.000 E(NOE )=57.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4485.612 E(kin)=13603.597 temperature=499.208 | | Etotal =-18089.210 grad(E)=34.724 E(BOND)=4239.399 E(ANGL)=3580.689 | | E(DIHE)=2516.623 E(IMPR)=347.634 E(VDW )=877.195 E(ELEC)=-29738.256 | | E(HARM)=0.000 E(CDIH)=29.849 E(NCS )=0.000 E(NOE )=57.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.371 E(kin)=78.422 temperature=2.878 | | Etotal =106.701 grad(E)=0.231 E(BOND)=77.084 E(ANGL)=45.454 | | E(DIHE)=8.305 E(IMPR)=14.641 E(VDW )=28.020 E(ELEC)=113.401 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=9.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3826.717 E(kin)=13639.372 temperature=500.521 | | Etotal =-17466.090 grad(E)=35.159 E(BOND)=4349.527 E(ANGL)=3549.728 | | E(DIHE)=2600.571 E(IMPR)=338.196 E(VDW )=1118.629 E(ELEC)=-29520.430 | | E(HARM)=0.000 E(CDIH)=28.259 E(NCS )=0.000 E(NOE )=69.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=898.774 E(kin)=78.827 temperature=2.893 | | Etotal =890.848 grad(E)=0.575 E(BOND)=144.477 E(ANGL)=75.389 | | E(DIHE)=106.467 E(IMPR)=24.661 E(VDW )=167.297 E(ELEC)=637.782 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=10.073 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1073439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4702.813 E(kin)=13572.817 temperature=498.079 | | Etotal =-18275.630 grad(E)=34.627 E(BOND)=4176.206 E(ANGL)=3535.307 | | E(DIHE)=2532.287 E(IMPR)=339.308 E(VDW )=784.210 E(ELEC)=-29747.106 | | E(HARM)=0.000 E(CDIH)=35.938 E(NCS )=0.000 E(NOE )=68.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4521.752 E(kin)=13667.921 temperature=501.569 | | Etotal =-18189.673 grad(E)=34.714 E(BOND)=4242.151 E(ANGL)=3527.189 | | E(DIHE)=2528.687 E(IMPR)=338.413 E(VDW )=856.690 E(ELEC)=-29768.311 | | E(HARM)=0.000 E(CDIH)=27.772 E(NCS )=0.000 E(NOE )=57.736 | | 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)=152.354 E(kin)=65.786 temperature=2.414 | | Etotal =159.837 grad(E)=0.160 E(BOND)=78.221 E(ANGL)=45.903 | | E(DIHE)=14.374 E(IMPR)=7.638 E(VDW )=40.733 E(ELEC)=120.624 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=6.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3858.310 E(kin)=13640.670 temperature=500.569 | | Etotal =-17498.980 grad(E)=35.139 E(BOND)=4344.646 E(ANGL)=3548.703 | | E(DIHE)=2597.304 E(IMPR)=338.206 E(VDW )=1106.722 E(ELEC)=-29531.697 | | E(HARM)=0.000 E(CDIH)=28.237 E(NCS )=0.000 E(NOE )=68.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=890.557 E(kin)=78.507 temperature=2.881 | | Etotal =883.977 grad(E)=0.570 E(BOND)=143.886 E(ANGL)=74.451 | | E(DIHE)=105.136 E(IMPR)=24.149 E(VDW )=172.536 E(ELEC)=625.783 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=10.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1075864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4543.675 E(kin)=13584.357 temperature=498.502 | | Etotal =-18128.032 grad(E)=34.809 E(BOND)=4232.520 E(ANGL)=3586.268 | | E(DIHE)=2536.002 E(IMPR)=350.450 E(VDW )=906.580 E(ELEC)=-29840.669 | | E(HARM)=0.000 E(CDIH)=31.818 E(NCS )=0.000 E(NOE )=68.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4594.844 E(kin)=13606.495 temperature=499.314 | | Etotal =-18201.339 grad(E)=34.660 E(BOND)=4225.116 E(ANGL)=3551.614 | | E(DIHE)=2546.038 E(IMPR)=348.109 E(VDW )=790.720 E(ELEC)=-29756.234 | | E(HARM)=0.000 E(CDIH)=30.260 E(NCS )=0.000 E(NOE )=63.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.821 E(kin)=37.922 temperature=1.392 | | Etotal =42.633 grad(E)=0.105 E(BOND)=68.595 E(ANGL)=35.699 | | E(DIHE)=10.399 E(IMPR)=6.110 E(VDW )=40.494 E(ELEC)=49.830 | | E(HARM)=0.000 E(CDIH)=8.042 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3890.333 E(kin)=13639.184 temperature=500.514 | | Etotal =-17529.517 grad(E)=35.118 E(BOND)=4339.449 E(ANGL)=3548.830 | | E(DIHE)=2595.075 E(IMPR)=338.636 E(VDW )=1092.983 E(ELEC)=-29541.459 | | E(HARM)=0.000 E(CDIH)=28.325 E(NCS )=0.000 E(NOE )=68.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=883.876 E(kin)=77.501 temperature=2.844 | | Etotal =876.376 grad(E)=0.567 E(BOND)=143.533 E(ANGL)=73.197 | | E(DIHE)=103.378 E(IMPR)=23.738 E(VDW )=180.827 E(ELEC)=613.826 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=10.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4568.860 E(kin)=13631.712 temperature=500.240 | | Etotal =-18200.571 grad(E)=34.806 E(BOND)=4230.097 E(ANGL)=3544.998 | | E(DIHE)=2528.152 E(IMPR)=348.318 E(VDW )=730.094 E(ELEC)=-29677.819 | | E(HARM)=0.000 E(CDIH)=29.308 E(NCS )=0.000 E(NOE )=66.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4558.010 E(kin)=13629.345 temperature=500.153 | | Etotal =-18187.356 grad(E)=34.691 E(BOND)=4227.441 E(ANGL)=3543.518 | | E(DIHE)=2534.177 E(IMPR)=349.533 E(VDW )=888.724 E(ELEC)=-29829.639 | | E(HARM)=0.000 E(CDIH)=24.912 E(NCS )=0.000 E(NOE )=73.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.266 E(kin)=46.691 temperature=1.713 | | Etotal =54.789 grad(E)=0.185 E(BOND)=76.081 E(ANGL)=38.097 | | E(DIHE)=6.973 E(IMPR)=3.956 E(VDW )=77.070 E(ELEC)=110.376 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=3.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3918.153 E(kin)=13638.774 temperature=500.499 | | Etotal =-17556.927 grad(E)=35.100 E(BOND)=4334.782 E(ANGL)=3548.608 | | E(DIHE)=2592.537 E(IMPR)=339.090 E(VDW )=1084.472 E(ELEC)=-29553.467 | | E(HARM)=0.000 E(CDIH)=28.182 E(NCS )=0.000 E(NOE )=68.867 | | 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 1200 steps ----------------------- | E(kin)+E(total)=875.515 E(kin)=76.491 temperature=2.807 | | Etotal =868.008 grad(E)=0.563 E(BOND)=143.127 E(ANGL)=72.084 | | E(DIHE)=101.940 E(IMPR)=23.354 E(VDW )=182.344 E(ELEC)=604.075 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=10.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4606.226 E(kin)=13779.291 temperature=505.656 | | Etotal =-18385.518 grad(E)=34.322 E(BOND)=4183.950 E(ANGL)=3517.218 | | E(DIHE)=2513.219 E(IMPR)=346.253 E(VDW )=950.245 E(ELEC)=-29981.173 | | E(HARM)=0.000 E(CDIH)=24.422 E(NCS )=0.000 E(NOE )=60.348 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4580.160 E(kin)=13632.319 temperature=500.262 | | Etotal =-18212.479 grad(E)=34.685 E(BOND)=4220.399 E(ANGL)=3575.821 | | E(DIHE)=2517.288 E(IMPR)=348.236 E(VDW )=863.731 E(ELEC)=-29827.707 | | E(HARM)=0.000 E(CDIH)=26.718 E(NCS )=0.000 E(NOE )=63.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.572 E(kin)=62.402 temperature=2.290 | | Etotal =67.606 grad(E)=0.206 E(BOND)=73.076 E(ANGL)=28.041 | | E(DIHE)=13.236 E(IMPR)=2.973 E(VDW )=105.029 E(ELEC)=94.932 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3944.633 E(kin)=13638.516 temperature=500.490 | | Etotal =-17583.149 grad(E)=35.084 E(BOND)=4330.207 E(ANGL)=3549.697 | | E(DIHE)=2589.527 E(IMPR)=339.456 E(VDW )=1075.643 E(ELEC)=-29564.437 | | E(HARM)=0.000 E(CDIH)=28.124 E(NCS )=0.000 E(NOE )=68.634 | | 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 1250 steps ----------------------- | E(kin)+E(total)=867.600 E(kin)=75.988 temperature=2.789 | | Etotal =860.225 grad(E)=0.559 E(BOND)=142.766 E(ANGL)=71.051 | | E(DIHE)=100.998 E(IMPR)=22.960 E(VDW )=185.018 E(ELEC)=594.608 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=9.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4652.781 E(kin)=13607.406 temperature=499.348 | | Etotal =-18260.187 grad(E)=34.744 E(BOND)=4342.215 E(ANGL)=3488.939 | | E(DIHE)=2524.983 E(IMPR)=315.156 E(VDW )=771.400 E(ELEC)=-29807.446 | | E(HARM)=0.000 E(CDIH)=27.540 E(NCS )=0.000 E(NOE )=77.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4643.092 E(kin)=13627.777 temperature=500.095 | | Etotal =-18270.869 grad(E)=34.683 E(BOND)=4221.974 E(ANGL)=3528.666 | | E(DIHE)=2520.936 E(IMPR)=321.822 E(VDW )=788.558 E(ELEC)=-29759.865 | | E(HARM)=0.000 E(CDIH)=27.374 E(NCS )=0.000 E(NOE )=79.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.283 E(kin)=50.084 temperature=1.838 | | Etotal =57.712 grad(E)=0.155 E(BOND)=80.487 E(ANGL)=45.524 | | E(DIHE)=12.960 E(IMPR)=10.233 E(VDW )=68.788 E(ELEC)=132.754 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=10.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3971.497 E(kin)=13638.103 temperature=500.474 | | Etotal =-17609.600 grad(E)=35.068 E(BOND)=4326.044 E(ANGL)=3548.888 | | E(DIHE)=2586.889 E(IMPR)=338.778 E(VDW )=1064.601 E(ELEC)=-29571.953 | | E(HARM)=0.000 E(CDIH)=28.095 E(NCS )=0.000 E(NOE )=69.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=861.317 E(kin)=75.185 temperature=2.759 | | Etotal =853.899 grad(E)=0.554 E(BOND)=142.410 E(ANGL)=70.357 | | E(DIHE)=99.944 E(IMPR)=22.857 E(VDW )=190.119 E(ELEC)=584.851 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1081379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4683.789 E(kin)=13576.503 temperature=498.214 | | Etotal =-18260.292 grad(E)=34.891 E(BOND)=4356.040 E(ANGL)=3512.884 | | E(DIHE)=2523.165 E(IMPR)=328.066 E(VDW )=859.048 E(ELEC)=-29931.922 | | E(HARM)=0.000 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=75.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4695.882 E(kin)=13628.949 temperature=500.138 | | Etotal =-18324.831 grad(E)=34.676 E(BOND)=4236.951 E(ANGL)=3498.978 | | E(DIHE)=2510.065 E(IMPR)=326.431 E(VDW )=819.535 E(ELEC)=-29812.116 | | E(HARM)=0.000 E(CDIH)=27.923 E(NCS )=0.000 E(NOE )=67.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.483 E(kin)=39.637 temperature=1.455 | | Etotal =42.079 grad(E)=0.130 E(BOND)=78.575 E(ANGL)=34.679 | | E(DIHE)=11.976 E(IMPR)=6.026 E(VDW )=35.846 E(ELEC)=67.101 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=8.550 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3998.326 E(kin)=13637.764 temperature=500.462 | | Etotal =-17636.090 grad(E)=35.054 E(BOND)=4322.744 E(ANGL)=3547.040 | | E(DIHE)=2584.044 E(IMPR)=338.321 E(VDW )=1055.524 E(ELEC)=-29580.848 | | E(HARM)=0.000 E(CDIH)=28.089 E(NCS )=0.000 E(NOE )=68.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=856.229 E(kin)=74.193 temperature=2.723 | | Etotal =848.793 grad(E)=0.549 E(BOND)=141.567 E(ANGL)=70.001 | | E(DIHE)=99.170 E(IMPR)=22.580 E(VDW )=192.344 E(ELEC)=575.853 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=10.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4689.248 E(kin)=13636.143 temperature=500.402 | | Etotal =-18325.391 grad(E)=34.580 E(BOND)=4340.610 E(ANGL)=3511.584 | | E(DIHE)=2517.906 E(IMPR)=338.119 E(VDW )=938.248 E(ELEC)=-30046.931 | | E(HARM)=0.000 E(CDIH)=22.289 E(NCS )=0.000 E(NOE )=52.784 | | 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)=-4695.009 E(kin)=13625.810 temperature=500.023 | | Etotal =-18320.819 grad(E)=34.644 E(BOND)=4229.248 E(ANGL)=3565.724 | | E(DIHE)=2508.939 E(IMPR)=324.421 E(VDW )=899.173 E(ELEC)=-29932.893 | | E(HARM)=0.000 E(CDIH)=25.178 E(NCS )=0.000 E(NOE )=59.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.781 E(kin)=38.257 temperature=1.404 | | Etotal =46.224 grad(E)=0.155 E(BOND)=81.270 E(ANGL)=48.536 | | E(DIHE)=8.539 E(IMPR)=5.782 E(VDW )=23.481 E(ELEC)=77.090 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=8.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4023.208 E(kin)=13637.337 temperature=500.446 | | Etotal =-17660.545 grad(E)=35.039 E(BOND)=4319.405 E(ANGL)=3547.707 | | E(DIHE)=2581.361 E(IMPR)=337.824 E(VDW )=1049.940 E(ELEC)=-29593.421 | | E(HARM)=0.000 E(CDIH)=27.985 E(NCS )=0.000 E(NOE )=68.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=850.698 E(kin)=73.248 temperature=2.688 | | Etotal =843.174 grad(E)=0.546 E(BOND)=140.934 E(ANGL)=69.435 | | E(DIHE)=98.388 E(IMPR)=22.349 E(VDW )=191.145 E(ELEC)=569.424 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=10.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4697.113 E(kin)=13606.446 temperature=499.313 | | Etotal =-18303.559 grad(E)=34.689 E(BOND)=4311.140 E(ANGL)=3602.841 | | E(DIHE)=2546.782 E(IMPR)=323.860 E(VDW )=831.738 E(ELEC)=-30020.041 | | E(HARM)=0.000 E(CDIH)=31.880 E(NCS )=0.000 E(NOE )=68.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4650.196 E(kin)=13626.829 temperature=500.061 | | Etotal =-18277.025 grad(E)=34.633 E(BOND)=4230.356 E(ANGL)=3527.694 | | E(DIHE)=2528.195 E(IMPR)=318.427 E(VDW )=960.342 E(ELEC)=-29931.714 | | E(HARM)=0.000 E(CDIH)=28.193 E(NCS )=0.000 E(NOE )=61.482 | | 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)=55.995 E(kin)=62.092 temperature=2.279 | | Etotal =79.221 grad(E)=0.143 E(BOND)=65.363 E(ANGL)=45.174 | | E(DIHE)=14.730 E(IMPR)=6.126 E(VDW )=52.743 E(ELEC)=58.351 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=8.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4044.828 E(kin)=13636.975 temperature=500.433 | | Etotal =-17681.803 grad(E)=35.025 E(BOND)=4316.334 E(ANGL)=3547.017 | | E(DIHE)=2579.528 E(IMPR)=337.155 E(VDW )=1046.851 E(ELEC)=-29605.086 | | E(HARM)=0.000 E(CDIH)=27.992 E(NCS )=0.000 E(NOE )=68.406 | | 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 1450 steps ----------------------- | E(kin)+E(total)=843.759 E(kin)=72.917 temperature=2.676 | | Etotal =836.239 grad(E)=0.542 E(BOND)=139.960 E(ANGL)=68.839 | | E(DIHE)=97.201 E(IMPR)=22.273 E(VDW )=188.785 E(ELEC)=563.019 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=10.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4692.147 E(kin)=13651.055 temperature=500.950 | | Etotal =-18343.202 grad(E)=34.586 E(BOND)=4253.277 E(ANGL)=3483.228 | | E(DIHE)=2533.928 E(IMPR)=322.727 E(VDW )=704.563 E(ELEC)=-29724.522 | | E(HARM)=0.000 E(CDIH)=26.125 E(NCS )=0.000 E(NOE )=57.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4711.291 E(kin)=13625.119 temperature=499.998 | | Etotal =-18336.410 grad(E)=34.598 E(BOND)=4226.832 E(ANGL)=3497.691 | | E(DIHE)=2540.424 E(IMPR)=331.782 E(VDW )=857.914 E(ELEC)=-29883.166 | | E(HARM)=0.000 E(CDIH)=27.149 E(NCS )=0.000 E(NOE )=64.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.150 E(kin)=66.158 temperature=2.428 | | Etotal =67.859 grad(E)=0.237 E(BOND)=67.525 E(ANGL)=46.767 | | E(DIHE)=10.721 E(IMPR)=8.453 E(VDW )=89.355 E(ELEC)=118.704 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=5.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4067.043 E(kin)=13636.580 temperature=500.419 | | Etotal =-17703.623 grad(E)=35.011 E(BOND)=4313.351 E(ANGL)=3545.373 | | E(DIHE)=2578.225 E(IMPR)=336.976 E(VDW )=1040.553 E(ELEC)=-29614.356 | | E(HARM)=0.000 E(CDIH)=27.964 E(NCS )=0.000 E(NOE )=68.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=838.174 E(kin)=72.733 temperature=2.669 | | Etotal =830.631 grad(E)=0.540 E(BOND)=139.090 E(ANGL)=68.790 | | E(DIHE)=95.845 E(IMPR)=21.974 E(VDW )=189.389 E(ELEC)=556.224 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=10.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4718.118 E(kin)=13555.427 temperature=497.440 | | Etotal =-18273.545 grad(E)=34.763 E(BOND)=4298.738 E(ANGL)=3478.028 | | E(DIHE)=2513.929 E(IMPR)=334.463 E(VDW )=938.149 E(ELEC)=-29940.429 | | E(HARM)=0.000 E(CDIH)=31.617 E(NCS )=0.000 E(NOE )=71.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4697.168 E(kin)=13627.186 temperature=500.074 | | Etotal =-18324.353 grad(E)=34.585 E(BOND)=4225.059 E(ANGL)=3499.105 | | E(DIHE)=2516.346 E(IMPR)=331.409 E(VDW )=752.406 E(ELEC)=-29748.088 | | E(HARM)=0.000 E(CDIH)=29.860 E(NCS )=0.000 E(NOE )=69.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.575 E(kin)=51.379 temperature=1.885 | | Etotal =56.116 grad(E)=0.127 E(BOND)=67.045 E(ANGL)=34.367 | | E(DIHE)=12.112 E(IMPR)=5.411 E(VDW )=70.392 E(ELEC)=118.245 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=9.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4087.370 E(kin)=13636.276 temperature=500.407 | | Etotal =-17723.646 grad(E)=34.997 E(BOND)=4310.503 E(ANGL)=3543.880 | | E(DIHE)=2576.229 E(IMPR)=336.797 E(VDW )=1031.258 E(ELEC)=-29618.670 | | E(HARM)=0.000 E(CDIH)=28.025 E(NCS )=0.000 E(NOE )=68.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=832.046 E(kin)=72.162 temperature=2.648 | | Etotal =824.513 grad(E)=0.537 E(BOND)=138.240 E(ANGL)=68.442 | | E(DIHE)=94.943 E(IMPR)=21.661 E(VDW )=193.553 E(ELEC)=548.101 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=10.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4653.767 E(kin)=13669.044 temperature=501.610 | | Etotal =-18322.811 grad(E)=34.697 E(BOND)=4223.052 E(ANGL)=3575.019 | | E(DIHE)=2504.118 E(IMPR)=325.920 E(VDW )=883.767 E(ELEC)=-29925.456 | | E(HARM)=0.000 E(CDIH)=21.971 E(NCS )=0.000 E(NOE )=68.798 | | 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)=-4651.463 E(kin)=13619.354 temperature=499.786 | | Etotal =-18270.817 grad(E)=34.604 E(BOND)=4221.592 E(ANGL)=3539.950 | | E(DIHE)=2502.119 E(IMPR)=322.793 E(VDW )=868.306 E(ELEC)=-29822.647 | | E(HARM)=0.000 E(CDIH)=29.675 E(NCS )=0.000 E(NOE )=67.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.208 E(kin)=57.171 temperature=2.098 | | Etotal =62.248 grad(E)=0.152 E(BOND)=73.596 E(ANGL)=41.468 | | E(DIHE)=11.486 E(IMPR)=6.323 E(VDW )=42.068 E(ELEC)=81.003 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=5.692 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-4104.998 E(kin)=13635.748 temperature=500.388 | | Etotal =-17740.745 grad(E)=34.985 E(BOND)=4307.724 E(ANGL)=3543.757 | | E(DIHE)=2573.913 E(IMPR)=336.359 E(VDW )=1026.166 E(ELEC)=-29625.044 | | E(HARM)=0.000 E(CDIH)=28.076 E(NCS )=0.000 E(NOE )=68.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=824.834 E(kin)=71.801 temperature=2.635 | | Etotal =817.167 grad(E)=0.534 E(BOND)=137.556 E(ANGL)=67.766 | | E(DIHE)=94.355 E(IMPR)=21.488 E(VDW )=192.747 E(ELEC)=540.825 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=10.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4694.522 E(kin)=13680.091 temperature=502.015 | | Etotal =-18374.613 grad(E)=34.427 E(BOND)=4071.578 E(ANGL)=3639.972 | | E(DIHE)=2548.399 E(IMPR)=360.903 E(VDW )=842.526 E(ELEC)=-29929.075 | | E(HARM)=0.000 E(CDIH)=27.653 E(NCS )=0.000 E(NOE )=63.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4702.503 E(kin)=13629.194 temperature=500.147 | | Etotal =-18331.697 grad(E)=34.625 E(BOND)=4227.048 E(ANGL)=3549.872 | | E(DIHE)=2537.690 E(IMPR)=342.539 E(VDW )=800.478 E(ELEC)=-29886.882 | | E(HARM)=0.000 E(CDIH)=30.658 E(NCS )=0.000 E(NOE )=66.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.946 E(kin)=56.741 temperature=2.082 | | Etotal =57.346 grad(E)=0.212 E(BOND)=85.789 E(ANGL)=46.265 | | E(DIHE)=17.063 E(IMPR)=10.177 E(VDW )=44.632 E(ELEC)=83.798 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=10.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4123.104 E(kin)=13635.549 temperature=500.381 | | Etotal =-17758.653 grad(E)=34.974 E(BOND)=4305.280 E(ANGL)=3543.943 | | E(DIHE)=2572.815 E(IMPR)=336.546 E(VDW )=1019.327 E(ELEC)=-29632.978 | | E(HARM)=0.000 E(CDIH)=28.155 E(NCS )=0.000 E(NOE )=68.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=818.683 E(kin)=71.400 temperature=2.620 | | Etotal =811.103 grad(E)=0.530 E(BOND)=136.976 E(ANGL)=67.223 | | E(DIHE)=93.169 E(IMPR)=21.260 E(VDW )=193.862 E(ELEC)=534.654 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=10.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4611.430 E(kin)=13673.473 temperature=501.772 | | Etotal =-18284.903 grad(E)=34.587 E(BOND)=4224.230 E(ANGL)=3508.421 | | E(DIHE)=2497.084 E(IMPR)=336.615 E(VDW )=876.592 E(ELEC)=-29842.181 | | E(HARM)=0.000 E(CDIH)=34.768 E(NCS )=0.000 E(NOE )=79.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4657.047 E(kin)=13616.418 temperature=499.679 | | Etotal =-18273.465 grad(E)=34.616 E(BOND)=4227.173 E(ANGL)=3552.361 | | E(DIHE)=2523.109 E(IMPR)=340.896 E(VDW )=823.132 E(ELEC)=-29839.879 | | E(HARM)=0.000 E(CDIH)=30.706 E(NCS )=0.000 E(NOE )=69.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.559 E(kin)=63.600 temperature=2.334 | | Etotal =70.958 grad(E)=0.185 E(BOND)=87.261 E(ANGL)=57.252 | | E(DIHE)=17.091 E(IMPR)=12.264 E(VDW )=27.826 E(ELEC)=78.178 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=14.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4138.808 E(kin)=13634.986 temperature=500.360 | | Etotal =-17773.795 grad(E)=34.963 E(BOND)=4302.982 E(ANGL)=3544.190 | | E(DIHE)=2571.353 E(IMPR)=336.674 E(VDW )=1013.556 E(ELEC)=-29639.064 | | E(HARM)=0.000 E(CDIH)=28.230 E(NCS )=0.000 E(NOE )=68.283 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=811.610 E(kin)=71.256 temperature=2.615 | | Etotal =803.898 grad(E)=0.527 E(BOND)=136.414 E(ANGL)=66.966 | | E(DIHE)=92.218 E(IMPR)=21.063 E(VDW )=193.904 E(ELEC)=528.062 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=10.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4604.010 E(kin)=13790.648 temperature=506.072 | | Etotal =-18394.658 grad(E)=34.408 E(BOND)=4066.165 E(ANGL)=3597.002 | | E(DIHE)=2525.568 E(IMPR)=319.425 E(VDW )=897.815 E(ELEC)=-29900.086 | | E(HARM)=0.000 E(CDIH)=32.175 E(NCS )=0.000 E(NOE )=67.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4695.208 E(kin)=13627.078 temperature=500.070 | | Etotal =-18322.286 grad(E)=34.597 E(BOND)=4229.436 E(ANGL)=3570.178 | | E(DIHE)=2517.557 E(IMPR)=335.436 E(VDW )=919.331 E(ELEC)=-29991.221 | | E(HARM)=0.000 E(CDIH)=29.787 E(NCS )=0.000 E(NOE )=67.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.983 E(kin)=79.486 temperature=2.917 | | Etotal =84.801 grad(E)=0.190 E(BOND)=87.123 E(ANGL)=50.844 | | E(DIHE)=19.078 E(IMPR)=7.256 E(VDW )=27.900 E(ELEC)=57.752 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=3.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4154.705 E(kin)=13634.760 temperature=500.352 | | Etotal =-17789.466 grad(E)=34.953 E(BOND)=4300.881 E(ANGL)=3544.933 | | E(DIHE)=2569.816 E(IMPR)=336.639 E(VDW )=1010.864 E(ELEC)=-29649.125 | | E(HARM)=0.000 E(CDIH)=28.274 E(NCS )=0.000 E(NOE )=68.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=805.322 E(kin)=71.517 temperature=2.624 | | Etotal =797.711 grad(E)=0.524 E(BOND)=135.809 E(ANGL)=66.701 | | E(DIHE)=91.389 E(IMPR)=20.798 E(VDW )=191.815 E(ELEC)=523.851 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4549.660 E(kin)=13671.704 temperature=501.707 | | Etotal =-18221.364 grad(E)=34.657 E(BOND)=4208.677 E(ANGL)=3429.778 | | E(DIHE)=2543.232 E(IMPR)=330.028 E(VDW )=732.224 E(ELEC)=-29558.892 | | E(HARM)=0.000 E(CDIH)=29.456 E(NCS )=0.000 E(NOE )=64.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4580.274 E(kin)=13616.776 temperature=499.692 | | Etotal =-18197.050 grad(E)=34.670 E(BOND)=4232.080 E(ANGL)=3537.789 | | E(DIHE)=2545.518 E(IMPR)=330.205 E(VDW )=809.539 E(ELEC)=-29745.953 | | E(HARM)=0.000 E(CDIH)=25.733 E(NCS )=0.000 E(NOE )=68.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.673 E(kin)=78.032 temperature=2.864 | | Etotal =97.269 grad(E)=0.223 E(BOND)=86.139 E(ANGL)=53.696 | | E(DIHE)=7.144 E(IMPR)=5.007 E(VDW )=87.287 E(ELEC)=148.617 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4166.527 E(kin)=13634.261 temperature=500.333 | | Etotal =-17800.788 grad(E)=34.945 E(BOND)=4298.970 E(ANGL)=3544.734 | | E(DIHE)=2569.141 E(IMPR)=336.460 E(VDW )=1005.272 E(ELEC)=-29651.815 | | E(HARM)=0.000 E(CDIH)=28.204 E(NCS )=0.000 E(NOE )=68.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=797.209 E(kin)=71.767 temperature=2.634 | | Etotal =789.567 grad(E)=0.520 E(BOND)=135.151 E(ANGL)=66.384 | | E(DIHE)=90.207 E(IMPR)=20.551 E(VDW )=192.555 E(ELEC)=517.362 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=9.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4673.119 E(kin)=13691.658 temperature=502.440 | | Etotal =-18364.778 grad(E)=34.370 E(BOND)=4144.908 E(ANGL)=3519.280 | | E(DIHE)=2541.096 E(IMPR)=326.291 E(VDW )=869.514 E(ELEC)=-29874.180 | | E(HARM)=0.000 E(CDIH)=31.887 E(NCS )=0.000 E(NOE )=76.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4601.030 E(kin)=13639.436 temperature=500.523 | | Etotal =-18240.467 grad(E)=34.629 E(BOND)=4226.201 E(ANGL)=3501.143 | | E(DIHE)=2534.742 E(IMPR)=328.149 E(VDW )=791.574 E(ELEC)=-29720.982 | | E(HARM)=0.000 E(CDIH)=24.780 E(NCS )=0.000 E(NOE )=73.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.978 E(kin)=75.599 temperature=2.774 | | Etotal =88.554 grad(E)=0.237 E(BOND)=73.217 E(ANGL)=39.850 | | E(DIHE)=11.520 E(IMPR)=4.025 E(VDW )=48.262 E(ELEC)=83.455 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4178.270 E(kin)=13634.401 temperature=500.339 | | Etotal =-17812.671 grad(E)=34.936 E(BOND)=4297.003 E(ANGL)=3543.556 | | E(DIHE)=2568.211 E(IMPR)=336.236 E(VDW )=999.496 E(ELEC)=-29653.684 | | E(HARM)=0.000 E(CDIH)=28.111 E(NCS )=0.000 E(NOE )=68.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=789.556 E(kin)=71.878 temperature=2.638 | | Etotal =782.216 grad(E)=0.517 E(BOND)=134.373 E(ANGL)=66.186 | | E(DIHE)=89.175 E(IMPR)=20.327 E(VDW )=193.233 E(ELEC)=510.631 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=9.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1088155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4669.070 E(kin)=13586.177 temperature=498.569 | | Etotal =-18255.247 grad(E)=34.534 E(BOND)=4217.697 E(ANGL)=3518.530 | | E(DIHE)=2570.243 E(IMPR)=327.991 E(VDW )=890.050 E(ELEC)=-29855.863 | | E(HARM)=0.000 E(CDIH)=23.809 E(NCS )=0.000 E(NOE )=52.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4713.767 E(kin)=13623.548 temperature=499.940 | | Etotal =-18337.315 grad(E)=34.550 E(BOND)=4207.869 E(ANGL)=3530.000 | | E(DIHE)=2552.710 E(IMPR)=325.312 E(VDW )=849.745 E(ELEC)=-29894.129 | | E(HARM)=0.000 E(CDIH)=27.360 E(NCS )=0.000 E(NOE )=63.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.647 E(kin)=53.360 temperature=1.958 | | Etotal =61.165 grad(E)=0.161 E(BOND)=64.601 E(ANGL)=41.644 | | E(DIHE)=15.297 E(IMPR)=4.824 E(VDW )=43.061 E(ELEC)=76.477 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=10.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4192.362 E(kin)=13634.115 temperature=500.328 | | Etotal =-17826.477 grad(E)=34.926 E(BOND)=4294.658 E(ANGL)=3543.199 | | E(DIHE)=2567.803 E(IMPR)=335.948 E(VDW )=995.555 E(ELEC)=-29660.012 | | E(HARM)=0.000 E(CDIH)=28.091 E(NCS )=0.000 E(NOE )=68.280 | | 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 1900 steps ----------------------- | E(kin)+E(total)=783.818 E(kin)=71.473 temperature=2.623 | | Etotal =776.474 grad(E)=0.515 E(BOND)=133.770 E(ANGL)=65.694 | | E(DIHE)=88.063 E(IMPR)=20.149 E(VDW )=192.302 E(ELEC)=505.487 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=9.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4695.322 E(kin)=13583.903 temperature=498.485 | | Etotal =-18279.226 grad(E)=34.594 E(BOND)=4208.171 E(ANGL)=3583.826 | | E(DIHE)=2552.353 E(IMPR)=315.403 E(VDW )=805.406 E(ELEC)=-29848.507 | | E(HARM)=0.000 E(CDIH)=28.798 E(NCS )=0.000 E(NOE )=75.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4635.145 E(kin)=13628.657 temperature=500.128 | | Etotal =-18263.802 grad(E)=34.632 E(BOND)=4229.051 E(ANGL)=3533.470 | | E(DIHE)=2573.990 E(IMPR)=318.466 E(VDW )=845.618 E(ELEC)=-29864.488 | | E(HARM)=0.000 E(CDIH)=30.797 E(NCS )=0.000 E(NOE )=69.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.862 E(kin)=52.629 temperature=1.931 | | Etotal =65.097 grad(E)=0.151 E(BOND)=59.620 E(ANGL)=25.199 | | E(DIHE)=11.486 E(IMPR)=12.645 E(VDW )=45.398 E(ELEC)=56.163 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=6.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4203.715 E(kin)=13633.975 temperature=500.323 | | Etotal =-17837.691 grad(E)=34.919 E(BOND)=4292.975 E(ANGL)=3542.950 | | E(DIHE)=2567.962 E(IMPR)=335.500 E(VDW )=991.711 E(ELEC)=-29665.255 | | E(HARM)=0.000 E(CDIH)=28.161 E(NCS )=0.000 E(NOE )=68.306 | | 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 1950 steps ----------------------- | E(kin)+E(total)=776.890 E(kin)=71.058 temperature=2.608 | | Etotal =769.636 grad(E)=0.511 E(BOND)=132.794 E(ANGL)=64.990 | | E(DIHE)=86.952 E(IMPR)=20.182 E(VDW )=191.432 E(ELEC)=500.091 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=9.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4584.319 E(kin)=13646.247 temperature=500.773 | | Etotal =-18230.567 grad(E)=34.667 E(BOND)=4229.300 E(ANGL)=3518.788 | | E(DIHE)=2520.625 E(IMPR)=344.291 E(VDW )=863.317 E(ELEC)=-29809.667 | | E(HARM)=0.000 E(CDIH)=31.502 E(NCS )=0.000 E(NOE )=71.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4639.997 E(kin)=13613.272 temperature=499.563 | | Etotal =-18253.269 grad(E)=34.647 E(BOND)=4226.547 E(ANGL)=3513.175 | | E(DIHE)=2539.687 E(IMPR)=325.936 E(VDW )=831.933 E(ELEC)=-29793.035 | | E(HARM)=0.000 E(CDIH)=30.518 E(NCS )=0.000 E(NOE )=71.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.945 E(kin)=55.256 temperature=2.028 | | Etotal =62.362 grad(E)=0.131 E(BOND)=58.525 E(ANGL)=39.989 | | E(DIHE)=16.745 E(IMPR)=11.636 E(VDW )=62.315 E(ELEC)=46.039 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=3.922 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-4214.623 E(kin)=13633.458 temperature=500.304 | | Etotal =-17848.080 grad(E)=34.912 E(BOND)=4291.315 E(ANGL)=3542.205 | | E(DIHE)=2567.255 E(IMPR)=335.261 E(VDW )=987.716 E(ELEC)=-29668.449 | | E(HARM)=0.000 E(CDIH)=28.220 E(NCS )=0.000 E(NOE )=68.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=770.160 E(kin)=70.779 temperature=2.597 | | Etotal =762.783 grad(E)=0.506 E(BOND)=131.858 E(ANGL)=64.651 | | E(DIHE)=86.012 E(IMPR)=20.068 E(VDW )=190.917 E(ELEC)=494.257 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=9.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.06602 0.01449 -0.02906 ang. mom. [amu A/ps] : 310185.66216-102103.61638 336063.80706 kin. ener. [Kcal/mol] : 2.95670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1089147 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)=-2920.593 E(kin)=13470.533 temperature=494.325 | | Etotal =-16391.126 grad(E)=34.215 E(BOND)=4158.028 E(ANGL)=3611.368 | | E(DIHE)=4201.042 E(IMPR)=482.007 E(VDW )=863.317 E(ELEC)=-29809.667 | | E(HARM)=0.000 E(CDIH)=31.502 E(NCS )=0.000 E(NOE )=71.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3174.282 E(kin)=13604.285 temperature=499.233 | | Etotal =-16778.567 grad(E)=35.084 E(BOND)=4340.261 E(ANGL)=3684.958 | | E(DIHE)=3954.575 E(IMPR)=375.659 E(VDW )=842.665 E(ELEC)=-30080.655 | | E(HARM)=0.000 E(CDIH)=22.114 E(NCS )=0.000 E(NOE )=81.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2931.253 E(kin)=13662.472 temperature=501.369 | | Etotal =-16593.725 grad(E)=35.064 E(BOND)=4299.030 E(ANGL)=3631.915 | | E(DIHE)=4046.715 E(IMPR)=408.558 E(VDW )=855.938 E(ELEC)=-29936.872 | | E(HARM)=0.000 E(CDIH)=26.916 E(NCS )=0.000 E(NOE )=74.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.409 E(kin)=137.279 temperature=5.038 | | Etotal =231.888 grad(E)=0.504 E(BOND)=79.134 E(ANGL)=69.751 | | E(DIHE)=59.425 E(IMPR)=25.849 E(VDW )=26.376 E(ELEC)=111.068 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=5.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2927.704 E(kin)=13616.016 temperature=499.664 | | Etotal =-16543.719 grad(E)=35.383 E(BOND)=4241.999 E(ANGL)=3727.324 | | E(DIHE)=3985.806 E(IMPR)=382.631 E(VDW )=810.865 E(ELEC)=-29783.812 | | E(HARM)=0.000 E(CDIH)=26.647 E(NCS )=0.000 E(NOE )=64.822 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3080.366 E(kin)=13597.466 temperature=498.983 | | Etotal =-16677.832 grad(E)=34.947 E(BOND)=4263.816 E(ANGL)=3646.304 | | E(DIHE)=3991.191 E(IMPR)=380.344 E(VDW )=793.458 E(ELEC)=-29863.488 | | E(HARM)=0.000 E(CDIH)=28.459 E(NCS )=0.000 E(NOE )=82.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.885 E(kin)=82.255 temperature=3.018 | | Etotal =140.671 grad(E)=0.329 E(BOND)=56.216 E(ANGL)=69.693 | | E(DIHE)=18.912 E(IMPR)=6.149 E(VDW )=46.104 E(ELEC)=75.732 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=12.035 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3005.810 E(kin)=13629.969 temperature=500.176 | | Etotal =-16635.779 grad(E)=35.005 E(BOND)=4281.423 E(ANGL)=3639.109 | | E(DIHE)=4018.953 E(IMPR)=394.451 E(VDW )=824.698 E(ELEC)=-29900.180 | | E(HARM)=0.000 E(CDIH)=27.687 E(NCS )=0.000 E(NOE )=78.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.256 E(kin)=117.737 temperature=4.321 | | Etotal =196.338 grad(E)=0.429 E(BOND)=70.861 E(ANGL)=70.092 | | E(DIHE)=52.108 E(IMPR)=23.495 E(VDW )=48.853 E(ELEC)=101.892 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=10.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3063.408 E(kin)=13596.234 temperature=498.938 | | Etotal =-16659.641 grad(E)=35.173 E(BOND)=4215.808 E(ANGL)=3565.739 | | E(DIHE)=3961.084 E(IMPR)=387.236 E(VDW )=862.008 E(ELEC)=-29756.307 | | E(HARM)=0.000 E(CDIH)=34.373 E(NCS )=0.000 E(NOE )=70.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3024.839 E(kin)=13640.876 temperature=500.576 | | Etotal =-16665.715 grad(E)=34.995 E(BOND)=4271.776 E(ANGL)=3599.734 | | E(DIHE)=3969.252 E(IMPR)=386.697 E(VDW )=873.541 E(ELEC)=-29862.739 | | E(HARM)=0.000 E(CDIH)=27.257 E(NCS )=0.000 E(NOE )=68.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.809 E(kin)=71.691 temperature=2.631 | | Etotal =90.885 grad(E)=0.316 E(BOND)=60.498 E(ANGL)=76.729 | | E(DIHE)=14.633 E(IMPR)=6.409 E(VDW )=48.231 E(ELEC)=75.093 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=8.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3012.153 E(kin)=13633.605 temperature=500.309 | | Etotal =-16645.757 grad(E)=35.002 E(BOND)=4278.207 E(ANGL)=3625.984 | | E(DIHE)=4002.386 E(IMPR)=391.866 E(VDW )=840.979 E(ELEC)=-29887.700 | | E(HARM)=0.000 E(CDIH)=27.544 E(NCS )=0.000 E(NOE )=74.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.220 E(kin)=104.790 temperature=3.845 | | Etotal =169.268 grad(E)=0.395 E(BOND)=67.736 E(ANGL)=74.715 | | E(DIHE)=49.300 E(IMPR)=19.876 E(VDW )=53.820 E(ELEC)=95.459 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=10.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2899.251 E(kin)=13740.878 temperature=504.246 | | Etotal =-16640.129 grad(E)=34.903 E(BOND)=4162.612 E(ANGL)=3564.777 | | E(DIHE)=3980.256 E(IMPR)=388.852 E(VDW )=961.001 E(ELEC)=-29809.997 | | E(HARM)=0.000 E(CDIH)=38.879 E(NCS )=0.000 E(NOE )=73.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2982.923 E(kin)=13607.694 temperature=499.359 | | Etotal =-16590.618 grad(E)=35.007 E(BOND)=4269.192 E(ANGL)=3595.808 | | E(DIHE)=3975.563 E(IMPR)=378.246 E(VDW )=887.257 E(ELEC)=-29797.067 | | E(HARM)=0.000 E(CDIH)=30.047 E(NCS )=0.000 E(NOE )=70.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.060 E(kin)=60.901 temperature=2.235 | | Etotal =82.244 grad(E)=0.135 E(BOND)=63.225 E(ANGL)=37.651 | | E(DIHE)=25.101 E(IMPR)=8.095 E(VDW )=42.685 E(ELEC)=39.366 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=4.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3004.846 E(kin)=13627.127 temperature=500.072 | | Etotal =-16631.973 grad(E)=35.003 E(BOND)=4275.954 E(ANGL)=3618.440 | | E(DIHE)=3995.680 E(IMPR)=388.461 E(VDW )=852.549 E(ELEC)=-29865.041 | | E(HARM)=0.000 E(CDIH)=28.170 E(NCS )=0.000 E(NOE )=73.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.391 E(kin)=96.379 temperature=3.537 | | Etotal =154.110 grad(E)=0.349 E(BOND)=66.751 E(ANGL)=68.643 | | E(DIHE)=45.992 E(IMPR)=18.640 E(VDW )=55.041 E(ELEC)=93.605 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=9.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.03859 0.01399 0.01083 ang. mom. [amu A/ps] : 45650.79976 -35888.54733-128224.86457 kin. ener. [Kcal/mol] : 0.98421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-3507.843 E(kin)=12950.559 temperature=475.244 | | Etotal =-16458.403 grad(E)=34.458 E(BOND)=4091.614 E(ANGL)=3661.960 | | E(DIHE)=3980.256 E(IMPR)=544.393 E(VDW )=961.001 E(ELEC)=-29809.997 | | E(HARM)=0.000 E(CDIH)=38.879 E(NCS )=0.000 E(NOE )=73.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4070.570 E(kin)=12963.489 temperature=475.718 | | Etotal =-17034.059 grad(E)=34.128 E(BOND)=4095.021 E(ANGL)=3457.957 | | E(DIHE)=3955.702 E(IMPR)=441.821 E(VDW )=792.006 E(ELEC)=-29876.437 | | E(HARM)=0.000 E(CDIH)=42.706 E(NCS )=0.000 E(NOE )=57.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3855.146 E(kin)=13013.933 temperature=477.569 | | Etotal =-16869.080 grad(E)=34.475 E(BOND)=4152.918 E(ANGL)=3481.294 | | E(DIHE)=3967.601 E(IMPR)=474.101 E(VDW )=889.054 E(ELEC)=-29926.506 | | E(HARM)=0.000 E(CDIH)=27.352 E(NCS )=0.000 E(NOE )=65.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.126 E(kin)=80.313 temperature=2.947 | | Etotal =183.732 grad(E)=0.305 E(BOND)=63.392 E(ANGL)=67.912 | | E(DIHE)=8.754 E(IMPR)=25.078 E(VDW )=73.012 E(ELEC)=73.409 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=4.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4324.249 E(kin)=13011.152 temperature=477.467 | | Etotal =-17335.401 grad(E)=33.934 E(BOND)=4088.215 E(ANGL)=3401.306 | | E(DIHE)=3991.962 E(IMPR)=462.233 E(VDW )=817.398 E(ELEC)=-30200.745 | | E(HARM)=0.000 E(CDIH)=29.000 E(NCS )=0.000 E(NOE )=75.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4198.345 E(kin)=12975.672 temperature=476.165 | | Etotal =-17174.017 grad(E)=34.239 E(BOND)=4115.107 E(ANGL)=3426.037 | | E(DIHE)=3977.109 E(IMPR)=446.270 E(VDW )=817.815 E(ELEC)=-30046.791 | | E(HARM)=0.000 E(CDIH)=27.479 E(NCS )=0.000 E(NOE )=62.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.964 E(kin)=53.272 temperature=1.955 | | Etotal =94.263 grad(E)=0.216 E(BOND)=48.989 E(ANGL)=40.089 | | E(DIHE)=11.134 E(IMPR)=10.391 E(VDW )=27.332 E(ELEC)=69.783 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=8.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4026.746 E(kin)=12994.803 temperature=476.867 | | Etotal =-17021.548 grad(E)=34.357 E(BOND)=4134.013 E(ANGL)=3453.665 | | E(DIHE)=3972.355 E(IMPR)=460.185 E(VDW )=853.435 E(ELEC)=-29986.648 | | E(HARM)=0.000 E(CDIH)=27.415 E(NCS )=0.000 E(NOE )=64.032 | | 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 100 steps ----------------------- | E(kin)+E(total)=229.237 E(kin)=70.782 temperature=2.597 | | Etotal =211.112 grad(E)=0.289 E(BOND)=59.721 E(ANGL)=62.233 | | E(DIHE)=11.086 E(IMPR)=23.708 E(VDW )=65.633 E(ELEC)=93.522 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4257.852 E(kin)=12929.587 temperature=474.474 | | Etotal =-17187.439 grad(E)=34.239 E(BOND)=4124.640 E(ANGL)=3417.582 | | E(DIHE)=3977.655 E(IMPR)=442.673 E(VDW )=857.127 E(ELEC)=-30112.719 | | E(HARM)=0.000 E(CDIH)=29.795 E(NCS )=0.000 E(NOE )=75.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4325.179 E(kin)=12934.830 temperature=474.667 | | Etotal =-17260.008 grad(E)=34.207 E(BOND)=4111.649 E(ANGL)=3406.472 | | E(DIHE)=3968.952 E(IMPR)=442.804 E(VDW )=915.170 E(ELEC)=-30203.176 | | E(HARM)=0.000 E(CDIH)=27.585 E(NCS )=0.000 E(NOE )=70.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.591 E(kin)=46.939 temperature=1.723 | | Etotal =57.139 grad(E)=0.138 E(BOND)=46.858 E(ANGL)=34.695 | | E(DIHE)=11.324 E(IMPR)=7.957 E(VDW )=53.451 E(ELEC)=73.253 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=6.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4126.223 E(kin)=12974.812 temperature=476.134 | | Etotal =-17101.035 grad(E)=34.307 E(BOND)=4126.558 E(ANGL)=3437.934 | | E(DIHE)=3971.221 E(IMPR)=454.392 E(VDW )=874.013 E(ELEC)=-30058.824 | | E(HARM)=0.000 E(CDIH)=27.472 E(NCS )=0.000 E(NOE )=66.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.728 E(kin)=69.812 temperature=2.562 | | Etotal =208.415 grad(E)=0.259 E(BOND)=56.752 E(ANGL)=58.976 | | E(DIHE)=11.280 E(IMPR)=21.516 E(VDW )=68.345 E(ELEC)=134.307 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=7.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4446.816 E(kin)=12973.694 temperature=476.093 | | Etotal =-17420.510 grad(E)=34.072 E(BOND)=4049.016 E(ANGL)=3392.384 | | E(DIHE)=3971.598 E(IMPR)=449.280 E(VDW )=909.619 E(ELEC)=-30279.292 | | E(HARM)=0.000 E(CDIH)=18.099 E(NCS )=0.000 E(NOE )=68.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4268.229 E(kin)=12968.016 temperature=475.884 | | Etotal =-17236.245 grad(E)=34.259 E(BOND)=4115.666 E(ANGL)=3404.254 | | E(DIHE)=3984.331 E(IMPR)=432.399 E(VDW )=891.264 E(ELEC)=-30160.692 | | E(HARM)=0.000 E(CDIH)=27.588 E(NCS )=0.000 E(NOE )=68.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.283 E(kin)=53.348 temperature=1.958 | | Etotal =115.599 grad(E)=0.165 E(BOND)=46.599 E(ANGL)=47.881 | | E(DIHE)=9.932 E(IMPR)=8.727 E(VDW )=22.207 E(ELEC)=82.018 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4161.725 E(kin)=12973.113 temperature=476.071 | | Etotal =-17134.837 grad(E)=34.295 E(BOND)=4123.835 E(ANGL)=3429.514 | | E(DIHE)=3974.498 E(IMPR)=448.893 E(VDW )=878.326 E(ELEC)=-30084.291 | | E(HARM)=0.000 E(CDIH)=27.501 E(NCS )=0.000 E(NOE )=66.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.615 E(kin)=66.147 temperature=2.427 | | Etotal =198.359 grad(E)=0.240 E(BOND)=54.596 E(ANGL)=58.262 | | E(DIHE)=12.342 E(IMPR)=21.376 E(VDW )=60.683 E(ELEC)=130.982 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=7.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.04824 -0.00593 0.00891 ang. mom. [amu A/ps] : 513809.27020 245174.96430 303913.47715 kin. ener. [Kcal/mol] : 1.33397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-4983.507 E(kin)=12228.150 temperature=448.734 | | Etotal =-17211.657 grad(E)=33.750 E(BOND)=3986.024 E(ANGL)=3484.517 | | E(DIHE)=3971.598 E(IMPR)=628.992 E(VDW )=909.619 E(ELEC)=-30279.292 | | E(HARM)=0.000 E(CDIH)=18.099 E(NCS )=0.000 E(NOE )=68.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1090930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5508.700 E(kin)=12345.477 temperature=453.039 | | Etotal =-17854.177 grad(E)=33.315 E(BOND)=4012.816 E(ANGL)=3183.049 | | E(DIHE)=3959.531 E(IMPR)=504.946 E(VDW )=787.650 E(ELEC)=-30398.015 | | E(HARM)=0.000 E(CDIH)=23.086 E(NCS )=0.000 E(NOE )=72.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5305.523 E(kin)=12329.765 temperature=452.463 | | Etotal =-17635.288 grad(E)=33.485 E(BOND)=4025.061 E(ANGL)=3256.105 | | E(DIHE)=3965.225 E(IMPR)=522.522 E(VDW )=859.610 E(ELEC)=-30359.023 | | E(HARM)=0.000 E(CDIH)=28.339 E(NCS )=0.000 E(NOE )=66.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.299 E(kin)=67.464 temperature=2.476 | | Etotal =167.469 grad(E)=0.184 E(BOND)=50.159 E(ANGL)=70.300 | | E(DIHE)=12.304 E(IMPR)=35.125 E(VDW )=24.061 E(ELEC)=62.514 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=6.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1091592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5660.837 E(kin)=12348.795 temperature=453.161 | | Etotal =-18009.631 grad(E)=33.078 E(BOND)=3973.680 E(ANGL)=3219.046 | | E(DIHE)=3943.001 E(IMPR)=489.570 E(VDW )=922.851 E(ELEC)=-30661.568 | | E(HARM)=0.000 E(CDIH)=27.237 E(NCS )=0.000 E(NOE )=76.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5508.805 E(kin)=12281.159 temperature=450.679 | | Etotal =-17789.964 grad(E)=33.316 E(BOND)=4000.170 E(ANGL)=3225.996 | | E(DIHE)=3950.110 E(IMPR)=498.814 E(VDW )=872.570 E(ELEC)=-30431.626 | | E(HARM)=0.000 E(CDIH)=27.282 E(NCS )=0.000 E(NOE )=66.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.607 E(kin)=68.423 temperature=2.511 | | Etotal =98.227 grad(E)=0.158 E(BOND)=42.466 E(ANGL)=41.386 | | E(DIHE)=13.887 E(IMPR)=12.634 E(VDW )=57.254 E(ELEC)=117.832 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5407.164 E(kin)=12305.462 temperature=451.571 | | Etotal =-17712.626 grad(E)=33.401 E(BOND)=4012.616 E(ANGL)=3241.051 | | E(DIHE)=3957.667 E(IMPR)=510.668 E(VDW )=866.090 E(ELEC)=-30395.324 | | E(HARM)=0.000 E(CDIH)=27.810 E(NCS )=0.000 E(NOE )=66.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.622 E(kin)=72.161 temperature=2.648 | | Etotal =157.570 grad(E)=0.191 E(BOND)=48.110 E(ANGL)=59.616 | | E(DIHE)=15.141 E(IMPR)=28.935 E(VDW )=44.390 E(ELEC)=101.064 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=6.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5825.235 E(kin)=12247.506 temperature=449.444 | | Etotal =-18072.740 grad(E)=33.215 E(BOND)=3979.593 E(ANGL)=3184.382 | | E(DIHE)=3967.359 E(IMPR)=496.503 E(VDW )=1010.790 E(ELEC)=-30806.269 | | E(HARM)=0.000 E(CDIH)=25.982 E(NCS )=0.000 E(NOE )=68.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5811.871 E(kin)=12280.670 temperature=450.661 | | Etotal =-18092.541 grad(E)=33.119 E(BOND)=3968.682 E(ANGL)=3178.655 | | E(DIHE)=3948.163 E(IMPR)=504.074 E(VDW )=960.497 E(ELEC)=-30751.769 | | E(HARM)=0.000 E(CDIH)=28.710 E(NCS )=0.000 E(NOE )=70.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.555 E(kin)=52.467 temperature=1.925 | | Etotal =76.269 grad(E)=0.119 E(BOND)=43.165 E(ANGL)=33.967 | | E(DIHE)=14.715 E(IMPR)=18.451 E(VDW )=22.601 E(ELEC)=53.873 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5542.066 E(kin)=12297.198 temperature=451.268 | | Etotal =-17839.264 grad(E)=33.307 E(BOND)=3997.971 E(ANGL)=3220.252 | | E(DIHE)=3954.499 E(IMPR)=508.470 E(VDW )=897.559 E(ELEC)=-30514.139 | | E(HARM)=0.000 E(CDIH)=28.110 E(NCS )=0.000 E(NOE )=68.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.027 E(kin)=67.273 temperature=2.469 | | Etotal =224.868 grad(E)=0.216 E(BOND)=50.922 E(ANGL)=60.159 | | E(DIHE)=15.655 E(IMPR)=26.101 E(VDW )=58.860 E(ELEC)=189.765 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5750.710 E(kin)=12252.200 temperature=449.616 | | Etotal =-18002.910 grad(E)=32.995 E(BOND)=3940.306 E(ANGL)=3211.744 | | E(DIHE)=3944.303 E(IMPR)=501.405 E(VDW )=898.029 E(ELEC)=-30587.491 | | E(HARM)=0.000 E(CDIH)=30.296 E(NCS )=0.000 E(NOE )=58.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5754.991 E(kin)=12252.239 temperature=449.618 | | Etotal =-18007.229 grad(E)=33.143 E(BOND)=3985.495 E(ANGL)=3197.413 | | E(DIHE)=3972.829 E(IMPR)=513.356 E(VDW )=959.532 E(ELEC)=-30719.966 | | E(HARM)=0.000 E(CDIH)=24.522 E(NCS )=0.000 E(NOE )=59.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.741 E(kin)=48.066 temperature=1.764 | | Etotal =47.719 grad(E)=0.166 E(BOND)=49.476 E(ANGL)=32.293 | | E(DIHE)=15.702 E(IMPR)=17.144 E(VDW )=50.442 E(ELEC)=69.582 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5595.297 E(kin)=12285.958 temperature=450.855 | | Etotal =-17881.256 grad(E)=33.266 E(BOND)=3994.852 E(ANGL)=3214.542 | | E(DIHE)=3959.081 E(IMPR)=509.691 E(VDW )=913.052 E(ELEC)=-30565.596 | | E(HARM)=0.000 E(CDIH)=27.213 E(NCS )=0.000 E(NOE )=65.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=227.063 E(kin)=65.961 temperature=2.421 | | Etotal =209.245 grad(E)=0.217 E(BOND)=50.852 E(ANGL)=55.433 | | E(DIHE)=17.563 E(IMPR)=24.268 E(VDW )=62.885 E(ELEC)=190.163 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=6.918 | | 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] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.00005 -0.01486 0.03026 ang. mom. [amu A/ps] : 531973.85597 8384.40121-201812.54575 kin. ener. [Kcal/mol] : 0.62069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-6210.371 E(kin)=11568.462 temperature=424.525 | | Etotal =-17778.832 grad(E)=32.699 E(BOND)=3877.701 E(ANGL)=3297.864 | | E(DIHE)=3944.303 E(IMPR)=701.967 E(VDW )=898.029 E(ELEC)=-30587.491 | | E(HARM)=0.000 E(CDIH)=30.296 E(NCS )=0.000 E(NOE )=58.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7144.951 E(kin)=11546.789 temperature=423.730 | | Etotal =-18691.740 grad(E)=31.899 E(BOND)=3791.627 E(ANGL)=3027.182 | | E(DIHE)=3996.063 E(IMPR)=536.525 E(VDW )=942.466 E(ELEC)=-31064.995 | | E(HARM)=0.000 E(CDIH)=23.122 E(NCS )=0.000 E(NOE )=56.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6771.076 E(kin)=11694.604 temperature=429.154 | | Etotal =-18465.680 grad(E)=32.179 E(BOND)=3791.318 E(ANGL)=3106.953 | | E(DIHE)=3970.972 E(IMPR)=584.661 E(VDW )=904.642 E(ELEC)=-30909.565 | | E(HARM)=0.000 E(CDIH)=23.076 E(NCS )=0.000 E(NOE )=62.262 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=312.202 E(kin)=83.920 temperature=3.080 | | Etotal =276.092 grad(E)=0.249 E(BOND)=72.718 E(ANGL)=64.534 | | E(DIHE)=13.276 E(IMPR)=43.161 E(VDW )=24.201 E(ELEC)=148.960 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=8.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7233.763 E(kin)=11586.348 temperature=425.182 | | Etotal =-18820.111 grad(E)=31.836 E(BOND)=3815.395 E(ANGL)=3002.957 | | E(DIHE)=3956.631 E(IMPR)=538.252 E(VDW )=992.501 E(ELEC)=-31230.205 | | E(HARM)=0.000 E(CDIH)=28.777 E(NCS )=0.000 E(NOE )=75.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7098.644 E(kin)=11593.977 temperature=425.462 | | Etotal =-18692.621 grad(E)=31.958 E(BOND)=3746.218 E(ANGL)=3049.031 | | E(DIHE)=3982.961 E(IMPR)=529.344 E(VDW )=939.982 E(ELEC)=-31032.146 | | E(HARM)=0.000 E(CDIH)=25.931 E(NCS )=0.000 E(NOE )=66.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.443 E(kin)=60.688 temperature=2.227 | | Etotal =91.799 grad(E)=0.148 E(BOND)=52.681 E(ANGL)=38.319 | | E(DIHE)=13.237 E(IMPR)=14.084 E(VDW )=16.617 E(ELEC)=75.720 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=6.927 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6934.860 E(kin)=11644.291 temperature=427.308 | | Etotal =-18579.151 grad(E)=32.068 E(BOND)=3768.768 E(ANGL)=3077.992 | | E(DIHE)=3976.966 E(IMPR)=557.002 E(VDW )=922.312 E(ELEC)=-30970.855 | | E(HARM)=0.000 E(CDIH)=24.504 E(NCS )=0.000 E(NOE )=64.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=277.971 E(kin)=88.850 temperature=3.260 | | Etotal =234.952 grad(E)=0.233 E(BOND)=67.380 E(ANGL)=60.458 | | E(DIHE)=14.549 E(IMPR)=42.375 E(VDW )=27.261 E(ELEC)=133.108 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=7.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7394.426 E(kin)=11621.119 temperature=426.458 | | Etotal =-19015.545 grad(E)=31.679 E(BOND)=3760.453 E(ANGL)=3031.927 | | E(DIHE)=3953.151 E(IMPR)=501.955 E(VDW )=1016.017 E(ELEC)=-31357.511 | | E(HARM)=0.000 E(CDIH)=15.655 E(NCS )=0.000 E(NOE )=62.808 | | 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)=-7299.848 E(kin)=11601.576 temperature=425.740 | | Etotal =-18901.424 grad(E)=31.840 E(BOND)=3728.160 E(ANGL)=3051.436 | | E(DIHE)=3968.513 E(IMPR)=510.081 E(VDW )=1049.251 E(ELEC)=-31305.371 | | E(HARM)=0.000 E(CDIH)=24.243 E(NCS )=0.000 E(NOE )=72.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.207 E(kin)=53.110 temperature=1.949 | | Etotal =73.556 grad(E)=0.162 E(BOND)=56.399 E(ANGL)=50.626 | | E(DIHE)=19.208 E(IMPR)=12.297 E(VDW )=28.203 E(ELEC)=44.269 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=4.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7056.523 E(kin)=11630.052 temperature=426.785 | | Etotal =-18686.575 grad(E)=31.992 E(BOND)=3755.232 E(ANGL)=3069.140 | | E(DIHE)=3974.149 E(IMPR)=541.362 E(VDW )=964.625 E(ELEC)=-31082.361 | | E(HARM)=0.000 E(CDIH)=24.417 E(NCS )=0.000 E(NOE )=66.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.221 E(kin)=81.293 temperature=2.983 | | Etotal =248.365 grad(E)=0.238 E(BOND)=66.734 E(ANGL)=58.719 | | E(DIHE)=16.732 E(IMPR)=41.674 E(VDW )=65.889 E(ELEC)=193.215 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=8.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7440.248 E(kin)=11577.078 temperature=424.841 | | Etotal =-19017.326 grad(E)=31.644 E(BOND)=3753.931 E(ANGL)=3056.471 | | E(DIHE)=3940.285 E(IMPR)=525.909 E(VDW )=1064.643 E(ELEC)=-31445.581 | | E(HARM)=0.000 E(CDIH)=25.138 E(NCS )=0.000 E(NOE )=61.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7460.610 E(kin)=11586.196 temperature=425.176 | | Etotal =-19046.806 grad(E)=31.699 E(BOND)=3716.541 E(ANGL)=3039.775 | | E(DIHE)=3971.139 E(IMPR)=524.014 E(VDW )=1064.822 E(ELEC)=-31452.402 | | E(HARM)=0.000 E(CDIH)=22.742 E(NCS )=0.000 E(NOE )=66.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.660 E(kin)=50.848 temperature=1.866 | | Etotal =55.528 grad(E)=0.163 E(BOND)=43.848 E(ANGL)=45.986 | | E(DIHE)=14.646 E(IMPR)=15.625 E(VDW )=23.743 E(ELEC)=51.162 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=3.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7157.545 E(kin)=11619.088 temperature=426.383 | | Etotal =-18776.633 grad(E)=31.919 E(BOND)=3745.559 E(ANGL)=3061.799 | | E(DIHE)=3973.396 E(IMPR)=537.025 E(VDW )=989.674 E(ELEC)=-31174.871 | | E(HARM)=0.000 E(CDIH)=23.998 E(NCS )=0.000 E(NOE )=66.787 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.964 E(kin)=77.223 temperature=2.834 | | Etotal =267.144 grad(E)=0.255 E(BOND)=64.043 E(ANGL)=57.239 | | E(DIHE)=16.288 E(IMPR)=37.683 E(VDW )=72.659 E(ELEC)=233.083 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=7.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00408 0.00039 0.02493 ang. mom. [amu A/ps] :-373958.78764 72791.50362-245443.73720 kin. ener. [Kcal/mol] : 0.34855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-7909.419 E(kin)=10870.894 temperature=398.927 | | Etotal =-18780.312 grad(E)=31.422 E(BOND)=3693.920 E(ANGL)=3143.133 | | E(DIHE)=3940.285 E(IMPR)=736.273 E(VDW )=1064.643 E(ELEC)=-31445.581 | | E(HARM)=0.000 E(CDIH)=25.138 E(NCS )=0.000 E(NOE )=61.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1099926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8654.860 E(kin)=10933.953 temperature=401.241 | | Etotal =-19588.813 grad(E)=31.105 E(BOND)=3705.415 E(ANGL)=2894.326 | | E(DIHE)=3952.887 E(IMPR)=547.667 E(VDW )=1168.785 E(ELEC)=-31950.119 | | E(HARM)=0.000 E(CDIH)=28.742 E(NCS )=0.000 E(NOE )=63.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8342.839 E(kin)=10993.591 temperature=403.429 | | Etotal =-19336.430 grad(E)=31.213 E(BOND)=3673.433 E(ANGL)=2966.180 | | E(DIHE)=3952.882 E(IMPR)=581.330 E(VDW )=1103.392 E(ELEC)=-31705.210 | | E(HARM)=0.000 E(CDIH)=24.769 E(NCS )=0.000 E(NOE )=66.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=239.739 E(kin)=67.840 temperature=2.490 | | Etotal =216.955 grad(E)=0.215 E(BOND)=43.590 E(ANGL)=56.014 | | E(DIHE)=10.688 E(IMPR)=51.740 E(VDW )=54.594 E(ELEC)=153.487 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8944.341 E(kin)=10835.792 temperature=397.639 | | Etotal =-19780.133 grad(E)=31.029 E(BOND)=3647.369 E(ANGL)=2806.069 | | E(DIHE)=3963.419 E(IMPR)=571.354 E(VDW )=1140.629 E(ELEC)=-31998.434 | | E(HARM)=0.000 E(CDIH)=27.412 E(NCS )=0.000 E(NOE )=62.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8868.257 E(kin)=10933.792 temperature=401.235 | | Etotal =-19802.049 grad(E)=30.849 E(BOND)=3616.265 E(ANGL)=2864.703 | | E(DIHE)=3955.606 E(IMPR)=523.830 E(VDW )=1125.860 E(ELEC)=-31975.293 | | E(HARM)=0.000 E(CDIH)=24.419 E(NCS )=0.000 E(NOE )=62.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.133 E(kin)=47.516 temperature=1.744 | | Etotal =84.634 grad(E)=0.138 E(BOND)=38.520 E(ANGL)=37.299 | | E(DIHE)=10.496 E(IMPR)=20.137 E(VDW )=46.038 E(ELEC)=85.824 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8605.548 E(kin)=10963.692 temperature=402.332 | | Etotal =-19569.240 grad(E)=31.031 E(BOND)=3644.849 E(ANGL)=2915.441 | | E(DIHE)=3954.244 E(IMPR)=552.580 E(VDW )=1114.626 E(ELEC)=-31840.252 | | E(HARM)=0.000 E(CDIH)=24.594 E(NCS )=0.000 E(NOE )=64.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=320.730 E(kin)=65.757 temperature=2.413 | | Etotal =285.160 grad(E)=0.256 E(BOND)=50.090 E(ANGL)=69.562 | | E(DIHE)=10.680 E(IMPR)=48.660 E(VDW )=51.732 E(ELEC)=183.571 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=7.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9077.423 E(kin)=10851.427 temperature=398.212 | | Etotal =-19928.849 grad(E)=30.784 E(BOND)=3647.340 E(ANGL)=2859.758 | | E(DIHE)=3958.892 E(IMPR)=540.678 E(VDW )=1074.710 E(ELEC)=-32100.806 | | E(HARM)=0.000 E(CDIH)=28.106 E(NCS )=0.000 E(NOE )=62.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8952.430 E(kin)=10916.970 temperature=400.618 | | Etotal =-19869.400 grad(E)=30.746 E(BOND)=3599.253 E(ANGL)=2856.923 | | E(DIHE)=3959.252 E(IMPR)=536.061 E(VDW )=982.263 E(ELEC)=-31888.975 | | E(HARM)=0.000 E(CDIH)=22.589 E(NCS )=0.000 E(NOE )=63.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.140 E(kin)=54.884 temperature=2.014 | | Etotal =99.166 grad(E)=0.108 E(BOND)=34.235 E(ANGL)=33.745 | | E(DIHE)=12.081 E(IMPR)=20.994 E(VDW )=65.802 E(ELEC)=83.668 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=4.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8721.175 E(kin)=10948.118 temperature=401.761 | | Etotal =-19669.293 grad(E)=30.936 E(BOND)=3629.651 E(ANGL)=2895.935 | | E(DIHE)=3955.913 E(IMPR)=547.074 E(VDW )=1070.505 E(ELEC)=-31856.493 | | E(HARM)=0.000 E(CDIH)=23.926 E(NCS )=0.000 E(NOE )=64.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=311.931 E(kin)=66.120 temperature=2.426 | | Etotal =278.407 grad(E)=0.256 E(BOND)=50.253 E(ANGL)=66.079 | | E(DIHE)=11.413 E(IMPR)=42.262 E(VDW )=84.385 E(ELEC)=159.143 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=6.836 | | 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 1101494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9229.136 E(kin)=10945.246 temperature=401.655 | | Etotal =-20174.382 grad(E)=30.404 E(BOND)=3583.982 E(ANGL)=2812.789 | | E(DIHE)=3925.446 E(IMPR)=549.262 E(VDW )=1384.694 E(ELEC)=-32517.934 | | E(HARM)=0.000 E(CDIH)=18.547 E(NCS )=0.000 E(NOE )=68.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9149.667 E(kin)=10920.290 temperature=400.739 | | Etotal =-20069.957 grad(E)=30.584 E(BOND)=3587.426 E(ANGL)=2861.463 | | E(DIHE)=3934.822 E(IMPR)=546.776 E(VDW )=1230.793 E(ELEC)=-32318.635 | | E(HARM)=0.000 E(CDIH)=21.286 E(NCS )=0.000 E(NOE )=66.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.067 E(kin)=34.607 temperature=1.270 | | Etotal =65.806 grad(E)=0.140 E(BOND)=39.807 E(ANGL)=29.547 | | E(DIHE)=8.707 E(IMPR)=12.008 E(VDW )=86.822 E(ELEC)=122.746 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=7.171 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8828.298 E(kin)=10941.161 temperature=401.505 | | Etotal =-19769.459 grad(E)=30.848 E(BOND)=3619.094 E(ANGL)=2887.317 | | E(DIHE)=3950.640 E(IMPR)=546.999 E(VDW )=1110.577 E(ELEC)=-31972.028 | | E(HARM)=0.000 E(CDIH)=23.266 E(NCS )=0.000 E(NOE )=64.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=328.919 E(kin)=61.020 temperature=2.239 | | Etotal =298.856 grad(E)=0.278 E(BOND)=51.230 E(ANGL)=60.958 | | E(DIHE)=14.144 E(IMPR)=37.090 E(VDW )=109.738 E(ELEC)=250.613 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=6.971 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00916 -0.00201 -0.01292 ang. mom. [amu A/ps] : 67236.12085-194777.70339 282323.01546 kin. ener. [Kcal/mol] : 0.13921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-9659.552 E(kin)=10271.768 temperature=376.941 | | Etotal =-19931.320 grad(E)=30.280 E(BOND)=3528.818 E(ANGL)=2891.309 | | E(DIHE)=3925.446 E(IMPR)=768.967 E(VDW )=1384.694 E(ELEC)=-32517.934 | | E(HARM)=0.000 E(CDIH)=18.547 E(NCS )=0.000 E(NOE )=68.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1104051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10250.922 E(kin)=10183.018 temperature=373.684 | | Etotal =-20433.940 grad(E)=30.319 E(BOND)=3575.641 E(ANGL)=2729.452 | | E(DIHE)=3933.690 E(IMPR)=534.248 E(VDW )=1189.196 E(ELEC)=-32488.366 | | E(HARM)=0.000 E(CDIH)=31.065 E(NCS )=0.000 E(NOE )=61.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10066.841 E(kin)=10291.516 temperature=377.665 | | Etotal =-20358.357 grad(E)=30.049 E(BOND)=3515.432 E(ANGL)=2748.127 | | E(DIHE)=3932.802 E(IMPR)=586.002 E(VDW )=1274.054 E(ELEC)=-32500.977 | | E(HARM)=0.000 E(CDIH)=22.024 E(NCS )=0.000 E(NOE )=64.181 | | 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)=195.225 E(kin)=68.534 temperature=2.515 | | Etotal =157.276 grad(E)=0.207 E(BOND)=60.693 E(ANGL)=62.271 | | E(DIHE)=11.592 E(IMPR)=45.302 E(VDW )=69.903 E(ELEC)=64.095 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=5.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1104946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10403.361 E(kin)=10309.891 temperature=378.340 | | Etotal =-20713.252 grad(E)=29.722 E(BOND)=3460.546 E(ANGL)=2685.644 | | E(DIHE)=3932.246 E(IMPR)=543.664 E(VDW )=1402.053 E(ELEC)=-32821.016 | | E(HARM)=0.000 E(CDIH)=21.835 E(NCS )=0.000 E(NOE )=61.778 | | 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)=-10385.371 E(kin)=10239.534 temperature=375.758 | | Etotal =-20624.905 grad(E)=29.806 E(BOND)=3466.684 E(ANGL)=2690.132 | | E(DIHE)=3938.203 E(IMPR)=536.524 E(VDW )=1219.038 E(ELEC)=-32560.019 | | E(HARM)=0.000 E(CDIH)=23.008 E(NCS )=0.000 E(NOE )=61.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.976 E(kin)=59.764 temperature=2.193 | | Etotal =59.040 grad(E)=0.249 E(BOND)=56.271 E(ANGL)=45.684 | | E(DIHE)=11.139 E(IMPR)=15.627 E(VDW )=77.750 E(ELEC)=124.314 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=8.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10226.106 E(kin)=10265.525 temperature=376.712 | | Etotal =-20491.631 grad(E)=29.928 E(BOND)=3491.058 E(ANGL)=2719.129 | | E(DIHE)=3935.502 E(IMPR)=561.263 E(VDW )=1246.546 E(ELEC)=-32530.498 | | E(HARM)=0.000 E(CDIH)=22.516 E(NCS )=0.000 E(NOE )=62.852 | | 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 100 steps ----------------------- | E(kin)+E(total)=213.257 E(kin)=69.353 temperature=2.545 | | Etotal =178.529 grad(E)=0.259 E(BOND)=63.396 E(ANGL)=61.832 | | E(DIHE)=11.684 E(IMPR)=41.955 E(VDW )=78.883 E(ELEC)=103.211 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=7.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1107386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10649.175 E(kin)=10283.236 temperature=377.362 | | Etotal =-20932.411 grad(E)=29.203 E(BOND)=3381.197 E(ANGL)=2675.070 | | E(DIHE)=3934.591 E(IMPR)=541.910 E(VDW )=1237.382 E(ELEC)=-32778.217 | | E(HARM)=0.000 E(CDIH)=18.113 E(NCS )=0.000 E(NOE )=57.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10542.632 E(kin)=10247.269 temperature=376.042 | | Etotal =-20789.901 grad(E)=29.653 E(BOND)=3445.641 E(ANGL)=2723.887 | | E(DIHE)=3922.269 E(IMPR)=532.450 E(VDW )=1298.261 E(ELEC)=-32790.199 | | E(HARM)=0.000 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=57.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.562 E(kin)=59.880 temperature=2.197 | | Etotal =86.550 grad(E)=0.313 E(BOND)=52.090 E(ANGL)=52.020 | | E(DIHE)=8.280 E(IMPR)=9.575 E(VDW )=57.789 E(ELEC)=48.221 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=7.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10331.615 E(kin)=10259.440 temperature=376.488 | | Etotal =-20591.054 grad(E)=29.836 E(BOND)=3475.919 E(ANGL)=2720.715 | | E(DIHE)=3931.091 E(IMPR)=551.659 E(VDW )=1263.784 E(ELEC)=-32617.065 | | E(HARM)=0.000 E(CDIH)=21.772 E(NCS )=0.000 E(NOE )=61.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=232.508 E(kin)=66.901 temperature=2.455 | | Etotal =208.603 grad(E)=0.307 E(BOND)=63.578 E(ANGL)=58.786 | | E(DIHE)=12.360 E(IMPR)=37.263 E(VDW )=76.523 E(ELEC)=151.210 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=8.039 | | 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 1109444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10734.388 E(kin)=10275.469 temperature=377.077 | | Etotal =-21009.857 grad(E)=29.188 E(BOND)=3344.802 E(ANGL)=2656.187 | | E(DIHE)=3960.106 E(IMPR)=553.547 E(VDW )=1226.105 E(ELEC)=-32831.169 | | E(HARM)=0.000 E(CDIH)=24.098 E(NCS )=0.000 E(NOE )=56.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10665.474 E(kin)=10230.066 temperature=375.410 | | Etotal =-20895.540 grad(E)=29.511 E(BOND)=3423.915 E(ANGL)=2696.336 | | E(DIHE)=3944.689 E(IMPR)=530.588 E(VDW )=1190.104 E(ELEC)=-32765.003 | | E(HARM)=0.000 E(CDIH)=22.104 E(NCS )=0.000 E(NOE )=61.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.170 E(kin)=58.568 temperature=2.149 | | Etotal =66.835 grad(E)=0.225 E(BOND)=59.097 E(ANGL)=53.016 | | E(DIHE)=10.182 E(IMPR)=18.863 E(VDW )=41.312 E(ELEC)=58.882 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=5.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10415.080 E(kin)=10252.096 temperature=376.219 | | Etotal =-20667.176 grad(E)=29.755 E(BOND)=3462.918 E(ANGL)=2714.621 | | E(DIHE)=3934.491 E(IMPR)=546.391 E(VDW )=1245.364 E(ELEC)=-32654.050 | | E(HARM)=0.000 E(CDIH)=21.855 E(NCS )=0.000 E(NOE )=61.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=248.279 E(kin)=66.153 temperature=2.428 | | Etotal =226.134 grad(E)=0.321 E(BOND)=66.422 E(ANGL)=58.361 | | E(DIHE)=13.235 E(IMPR)=34.837 E(VDW )=76.396 E(ELEC)=148.724 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=7.571 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.01193 -0.01238 0.00694 ang. mom. [amu A/ps] : 209516.41794 235226.93081-298353.18316 kin. ener. [Kcal/mol] : 0.18784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-11296.736 E(kin)=9462.507 temperature=347.244 | | Etotal =-20759.243 grad(E)=29.141 E(BOND)=3293.318 E(ANGL)=2736.866 | | E(DIHE)=3960.106 E(IMPR)=774.967 E(VDW )=1226.105 E(ELEC)=-32831.169 | | E(HARM)=0.000 E(CDIH)=24.098 E(NCS )=0.000 E(NOE )=56.467 | | 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 1112531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11838.429 E(kin)=9596.227 temperature=352.151 | | Etotal =-21434.657 grad(E)=28.546 E(BOND)=3198.492 E(ANGL)=2517.976 | | E(DIHE)=3968.145 E(IMPR)=528.107 E(VDW )=1301.222 E(ELEC)=-33040.441 | | E(HARM)=0.000 E(CDIH)=27.995 E(NCS )=0.000 E(NOE )=63.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11605.559 E(kin)=9606.528 temperature=352.529 | | Etotal =-21212.087 grad(E)=28.860 E(BOND)=3307.624 E(ANGL)=2556.265 | | E(DIHE)=3969.649 E(IMPR)=575.334 E(VDW )=1204.323 E(ELEC)=-32914.081 | | E(HARM)=0.000 E(CDIH)=24.749 E(NCS )=0.000 E(NOE )=64.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.953 E(kin)=55.247 temperature=2.027 | | Etotal =170.477 grad(E)=0.190 E(BOND)=61.183 E(ANGL)=61.168 | | E(DIHE)=8.371 E(IMPR)=54.071 E(VDW )=41.968 E(ELEC)=83.841 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=6.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1112803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12071.456 E(kin)=9520.214 temperature=349.361 | | Etotal =-21591.670 grad(E)=28.704 E(BOND)=3253.264 E(ANGL)=2552.715 | | E(DIHE)=3947.075 E(IMPR)=548.439 E(VDW )=1335.408 E(ELEC)=-33314.541 | | E(HARM)=0.000 E(CDIH)=26.230 E(NCS )=0.000 E(NOE )=59.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11979.325 E(kin)=9564.769 temperature=350.996 | | Etotal =-21544.093 grad(E)=28.582 E(BOND)=3277.710 E(ANGL)=2524.342 | | E(DIHE)=3953.228 E(IMPR)=523.852 E(VDW )=1372.850 E(ELEC)=-33283.670 | | E(HARM)=0.000 E(CDIH)=23.662 E(NCS )=0.000 E(NOE )=63.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.460 E(kin)=43.557 temperature=1.598 | | Etotal =82.217 grad(E)=0.155 E(BOND)=47.895 E(ANGL)=30.171 | | E(DIHE)=6.262 E(IMPR)=16.465 E(VDW )=24.807 E(ELEC)=79.488 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=4.263 | | 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)=-11792.442 E(kin)=9585.648 temperature=351.762 | | Etotal =-21378.090 grad(E)=28.721 E(BOND)=3292.667 E(ANGL)=2540.304 | | E(DIHE)=3961.438 E(IMPR)=549.593 E(VDW )=1288.586 E(ELEC)=-33098.875 | | E(HARM)=0.000 E(CDIH)=24.206 E(NCS )=0.000 E(NOE )=63.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.303 E(kin)=53.951 temperature=1.980 | | Etotal =213.232 grad(E)=0.222 E(BOND)=56.941 E(ANGL)=50.800 | | E(DIHE)=11.048 E(IMPR)=47.539 E(VDW )=91.042 E(ELEC)=202.047 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=5.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1114318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12339.290 E(kin)=9636.584 temperature=353.632 | | Etotal =-21975.875 grad(E)=28.265 E(BOND)=3160.539 E(ANGL)=2463.353 | | E(DIHE)=3954.311 E(IMPR)=519.712 E(VDW )=1332.679 E(ELEC)=-33502.775 | | E(HARM)=0.000 E(CDIH)=26.752 E(NCS )=0.000 E(NOE )=69.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12200.460 E(kin)=9573.615 temperature=351.321 | | Etotal =-21774.076 grad(E)=28.413 E(BOND)=3249.065 E(ANGL)=2497.894 | | E(DIHE)=3940.505 E(IMPR)=514.414 E(VDW )=1358.248 E(ELEC)=-33427.275 | | E(HARM)=0.000 E(CDIH)=23.074 E(NCS )=0.000 E(NOE )=70.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.098 E(kin)=42.270 temperature=1.551 | | Etotal =88.636 grad(E)=0.132 E(BOND)=56.432 E(ANGL)=28.379 | | E(DIHE)=12.226 E(IMPR)=13.034 E(VDW )=29.380 E(ELEC)=45.522 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=6.640 | | 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)=-11928.448 E(kin)=9581.637 temperature=351.615 | | Etotal =-21510.085 grad(E)=28.618 E(BOND)=3278.133 E(ANGL)=2526.167 | | E(DIHE)=3954.461 E(IMPR)=537.867 E(VDW )=1311.807 E(ELEC)=-33208.342 | | E(HARM)=0.000 E(CDIH)=23.829 E(NCS )=0.000 E(NOE )=65.994 | | 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)=274.725 E(kin)=50.678 temperature=1.860 | | Etotal =260.339 grad(E)=0.244 E(BOND)=60.378 E(ANGL)=48.873 | | E(DIHE)=15.119 E(IMPR)=42.875 E(VDW )=83.017 E(ELEC)=227.754 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=6.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1116928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12436.370 E(kin)=9502.463 temperature=348.710 | | Etotal =-21938.833 grad(E)=28.170 E(BOND)=3229.188 E(ANGL)=2421.286 | | E(DIHE)=3931.527 E(IMPR)=510.164 E(VDW )=1504.184 E(ELEC)=-33618.218 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=63.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12354.661 E(kin)=9545.677 temperature=350.296 | | Etotal =-21900.338 grad(E)=28.297 E(BOND)=3249.414 E(ANGL)=2469.724 | | E(DIHE)=3942.883 E(IMPR)=522.409 E(VDW )=1453.255 E(ELEC)=-33623.653 | | E(HARM)=0.000 E(CDIH)=21.214 E(NCS )=0.000 E(NOE )=64.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.267 E(kin)=52.958 temperature=1.943 | | Etotal =65.223 grad(E)=0.119 E(BOND)=39.650 E(ANGL)=42.275 | | E(DIHE)=9.457 E(IMPR)=15.468 E(VDW )=72.061 E(ELEC)=80.402 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12035.001 E(kin)=9572.647 temperature=351.285 | | Etotal =-21607.649 grad(E)=28.538 E(BOND)=3270.953 E(ANGL)=2512.056 | | E(DIHE)=3951.566 E(IMPR)=534.002 E(VDW )=1347.169 E(ELEC)=-33312.170 | | E(HARM)=0.000 E(CDIH)=23.175 E(NCS )=0.000 E(NOE )=65.599 | | 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 200 steps ----------------------- | E(kin)+E(total)=301.748 E(kin)=53.570 temperature=1.966 | | Etotal =283.640 grad(E)=0.260 E(BOND)=57.287 E(ANGL)=53.250 | | E(DIHE)=14.796 E(IMPR)=38.514 E(VDW )=101.086 E(ELEC)=269.927 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=5.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.00748 -0.02340 -0.00728 ang. mom. [amu A/ps] : 280981.33776 168151.46351-278240.87927 kin. ener. [Kcal/mol] : 0.35849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-12870.529 E(kin)=8845.811 temperature=324.613 | | Etotal =-21716.340 grad(E)=28.185 E(BOND)=3178.819 E(ANGL)=2490.082 | | E(DIHE)=3931.527 E(IMPR)=714.230 E(VDW )=1504.184 E(ELEC)=-33618.218 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=63.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13602.461 E(kin)=8907.006 temperature=326.858 | | Etotal =-22509.467 grad(E)=27.449 E(BOND)=3081.162 E(ANGL)=2321.126 | | E(DIHE)=3950.506 E(IMPR)=521.024 E(VDW )=1341.266 E(ELEC)=-33815.361 | | E(HARM)=0.000 E(CDIH)=22.365 E(NCS )=0.000 E(NOE )=68.445 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13313.456 E(kin)=8946.720 temperature=328.316 | | Etotal =-22260.176 grad(E)=27.859 E(BOND)=3133.866 E(ANGL)=2392.436 | | E(DIHE)=3945.548 E(IMPR)=530.710 E(VDW )=1392.813 E(ELEC)=-33744.590 | | E(HARM)=0.000 E(CDIH)=20.745 E(NCS )=0.000 E(NOE )=68.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.104 E(kin)=68.345 temperature=2.508 | | Etotal =187.492 grad(E)=0.264 E(BOND)=51.812 E(ANGL)=51.059 | | E(DIHE)=8.781 E(IMPR)=39.843 E(VDW )=56.580 E(ELEC)=66.297 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=5.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1120243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13751.971 E(kin)=8854.697 temperature=324.939 | | Etotal =-22606.668 grad(E)=27.584 E(BOND)=3113.380 E(ANGL)=2298.377 | | E(DIHE)=3942.717 E(IMPR)=506.420 E(VDW )=1466.478 E(ELEC)=-34035.091 | | E(HARM)=0.000 E(CDIH)=24.154 E(NCS )=0.000 E(NOE )=76.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13695.189 E(kin)=8874.607 temperature=325.669 | | Etotal =-22569.797 grad(E)=27.582 E(BOND)=3084.782 E(ANGL)=2352.932 | | E(DIHE)=3952.157 E(IMPR)=500.351 E(VDW )=1445.309 E(ELEC)=-33996.488 | | E(HARM)=0.000 E(CDIH)=21.423 E(NCS )=0.000 E(NOE )=69.737 | | 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)=39.730 E(kin)=33.356 temperature=1.224 | | Etotal =43.947 grad(E)=0.172 E(BOND)=34.446 E(ANGL)=33.632 | | E(DIHE)=8.971 E(IMPR)=9.559 E(VDW )=45.330 E(ELEC)=69.054 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=4.496 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13504.323 E(kin)=8910.664 temperature=326.993 | | Etotal =-22414.986 grad(E)=27.721 E(BOND)=3109.324 E(ANGL)=2372.684 | | E(DIHE)=3948.853 E(IMPR)=515.531 E(VDW )=1419.061 E(ELEC)=-33870.539 | | E(HARM)=0.000 E(CDIH)=21.084 E(NCS )=0.000 E(NOE )=69.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.432 E(kin)=64.745 temperature=2.376 | | Etotal =206.176 grad(E)=0.262 E(BOND)=50.376 E(ANGL)=47.531 | | E(DIHE)=9.472 E(IMPR)=32.709 E(VDW )=57.594 E(ELEC)=142.986 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1122888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13846.815 E(kin)=8836.070 temperature=324.255 | | Etotal =-22682.884 grad(E)=27.642 E(BOND)=3084.174 E(ANGL)=2296.841 | | E(DIHE)=3959.300 E(IMPR)=520.613 E(VDW )=1510.143 E(ELEC)=-34153.387 | | E(HARM)=0.000 E(CDIH)=29.192 E(NCS )=0.000 E(NOE )=70.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13813.670 E(kin)=8868.008 temperature=325.427 | | Etotal =-22681.678 grad(E)=27.492 E(BOND)=3080.664 E(ANGL)=2343.213 | | E(DIHE)=3954.787 E(IMPR)=492.431 E(VDW )=1456.670 E(ELEC)=-34099.150 | | E(HARM)=0.000 E(CDIH)=22.170 E(NCS )=0.000 E(NOE )=67.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.157 E(kin)=37.853 temperature=1.389 | | Etotal =41.377 grad(E)=0.167 E(BOND)=23.867 E(ANGL)=33.981 | | E(DIHE)=8.364 E(IMPR)=15.540 E(VDW )=32.007 E(ELEC)=65.574 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=2.872 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13607.438 E(kin)=8896.445 temperature=326.471 | | Etotal =-22503.884 grad(E)=27.645 E(BOND)=3099.771 E(ANGL)=2362.860 | | E(DIHE)=3950.831 E(IMPR)=507.831 E(VDW )=1431.598 E(ELEC)=-33946.742 | | E(HARM)=0.000 E(CDIH)=21.446 E(NCS )=0.000 E(NOE )=68.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=249.690 E(kin)=60.634 temperature=2.225 | | Etotal =211.460 grad(E)=0.259 E(BOND)=45.434 E(ANGL)=45.651 | | E(DIHE)=9.537 E(IMPR)=30.205 E(VDW )=53.546 E(ELEC)=163.332 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13968.606 E(kin)=8823.205 temperature=323.783 | | Etotal =-22791.811 grad(E)=27.634 E(BOND)=3057.021 E(ANGL)=2353.992 | | E(DIHE)=3951.180 E(IMPR)=514.186 E(VDW )=1658.840 E(ELEC)=-34415.499 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=69.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13893.285 E(kin)=8871.519 temperature=325.556 | | Etotal =-22764.803 grad(E)=27.433 E(BOND)=3071.340 E(ANGL)=2332.736 | | E(DIHE)=3961.264 E(IMPR)=500.036 E(VDW )=1550.761 E(ELEC)=-34269.048 | | E(HARM)=0.000 E(CDIH)=21.255 E(NCS )=0.000 E(NOE )=66.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.673 E(kin)=34.974 temperature=1.283 | | Etotal =55.838 grad(E)=0.137 E(BOND)=30.680 E(ANGL)=36.751 | | E(DIHE)=11.761 E(IMPR)=9.295 E(VDW )=60.181 E(ELEC)=93.035 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=3.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13678.900 E(kin)=8890.214 temperature=326.242 | | Etotal =-22569.113 grad(E)=27.592 E(BOND)=3092.663 E(ANGL)=2355.329 | | E(DIHE)=3953.439 E(IMPR)=505.882 E(VDW )=1461.388 E(ELEC)=-34027.319 | | E(HARM)=0.000 E(CDIH)=21.398 E(NCS )=0.000 E(NOE )=68.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=249.985 E(kin)=56.389 temperature=2.069 | | Etotal =216.981 grad(E)=0.251 E(BOND)=43.989 E(ANGL)=45.506 | | E(DIHE)=11.100 E(IMPR)=26.781 E(VDW )=75.619 E(ELEC)=204.082 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=4.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.01789 0.01163 0.00823 ang. mom. [amu A/ps] :-660745.24172-491910.41726 19760.33799 kin. ener. [Kcal/mol] : 0.28565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-14308.230 E(kin)=8260.044 temperature=303.117 | | Etotal =-22568.274 grad(E)=27.784 E(BOND)=3011.612 E(ANGL)=2423.202 | | E(DIHE)=3951.180 E(IMPR)=713.922 E(VDW )=1658.840 E(ELEC)=-34415.499 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=69.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15149.997 E(kin)=8220.060 temperature=301.650 | | Etotal =-23370.058 grad(E)=26.840 E(BOND)=2919.970 E(ANGL)=2219.865 | | E(DIHE)=3977.685 E(IMPR)=471.854 E(VDW )=1504.624 E(ELEC)=-34553.259 | | E(HARM)=0.000 E(CDIH)=26.343 E(NCS )=0.000 E(NOE )=62.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14873.465 E(kin)=8276.530 temperature=303.722 | | Etotal =-23149.995 grad(E)=27.067 E(BOND)=2962.787 E(ANGL)=2266.807 | | E(DIHE)=3973.707 E(IMPR)=511.306 E(VDW )=1523.144 E(ELEC)=-34477.742 | | E(HARM)=0.000 E(CDIH)=24.651 E(NCS )=0.000 E(NOE )=65.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.344 E(kin)=84.336 temperature=3.095 | | Etotal =205.925 grad(E)=0.203 E(BOND)=43.878 E(ANGL)=48.766 | | E(DIHE)=12.348 E(IMPR)=53.926 E(VDW )=73.940 E(ELEC)=29.262 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=3.668 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1130482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15398.254 E(kin)=8184.681 temperature=300.351 | | Etotal =-23582.934 grad(E)=26.684 E(BOND)=2931.331 E(ANGL)=2240.546 | | E(DIHE)=3964.847 E(IMPR)=436.803 E(VDW )=1592.725 E(ELEC)=-34838.479 | | E(HARM)=0.000 E(CDIH)=23.899 E(NCS )=0.000 E(NOE )=65.393 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15275.752 E(kin)=8205.552 temperature=301.117 | | Etotal =-23481.304 grad(E)=26.780 E(BOND)=2915.961 E(ANGL)=2212.223 | | E(DIHE)=3976.434 E(IMPR)=462.385 E(VDW )=1549.459 E(ELEC)=-34682.786 | | E(HARM)=0.000 E(CDIH)=20.206 E(NCS )=0.000 E(NOE )=64.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.625 E(kin)=31.254 temperature=1.147 | | Etotal =66.428 grad(E)=0.140 E(BOND)=32.307 E(ANGL)=25.622 | | E(DIHE)=11.095 E(IMPR)=17.539 E(VDW )=36.504 E(ELEC)=69.045 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15074.609 E(kin)=8241.041 temperature=302.420 | | Etotal =-23315.650 grad(E)=26.924 E(BOND)=2939.374 E(ANGL)=2239.515 | | E(DIHE)=3975.070 E(IMPR)=486.845 E(VDW )=1536.302 E(ELEC)=-34580.264 | | E(HARM)=0.000 E(CDIH)=22.429 E(NCS )=0.000 E(NOE )=65.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=275.438 E(kin)=72.830 temperature=2.673 | | Etotal =225.500 grad(E)=0.226 E(BOND)=45.085 E(ANGL)=47.562 | | E(DIHE)=11.817 E(IMPR)=46.970 E(VDW )=59.774 E(ELEC)=115.423 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1131459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15584.140 E(kin)=8182.614 temperature=300.276 | | Etotal =-23766.753 grad(E)=26.496 E(BOND)=2914.431 E(ANGL)=2181.782 | | E(DIHE)=3969.561 E(IMPR)=468.259 E(VDW )=1728.882 E(ELEC)=-35108.357 | | E(HARM)=0.000 E(CDIH)=22.932 E(NCS )=0.000 E(NOE )=55.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15490.379 E(kin)=8197.610 temperature=300.826 | | Etotal =-23687.989 grad(E)=26.604 E(BOND)=2913.666 E(ANGL)=2195.232 | | E(DIHE)=3973.429 E(IMPR)=462.486 E(VDW )=1648.774 E(ELEC)=-34970.951 | | E(HARM)=0.000 E(CDIH)=21.275 E(NCS )=0.000 E(NOE )=68.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.450 E(kin)=28.051 temperature=1.029 | | Etotal =74.389 grad(E)=0.107 E(BOND)=22.516 E(ANGL)=21.881 | | E(DIHE)=8.506 E(IMPR)=13.151 E(VDW )=71.004 E(ELEC)=142.100 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=7.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15213.199 E(kin)=8226.564 temperature=301.888 | | Etotal =-23439.763 grad(E)=26.817 E(BOND)=2930.805 E(ANGL)=2224.754 | | E(DIHE)=3974.523 E(IMPR)=478.726 E(VDW )=1573.792 E(ELEC)=-34710.493 | | E(HARM)=0.000 E(CDIH)=22.044 E(NCS )=0.000 E(NOE )=66.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=300.997 E(kin)=64.943 temperature=2.383 | | Etotal =257.978 grad(E)=0.246 E(BOND)=40.877 E(ANGL)=45.864 | | E(DIHE)=10.854 E(IMPR)=40.747 E(VDW )=82.907 E(ELEC)=222.557 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1133829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15642.751 E(kin)=8144.037 temperature=298.860 | | Etotal =-23786.788 grad(E)=26.375 E(BOND)=2867.509 E(ANGL)=2179.876 | | E(DIHE)=3944.291 E(IMPR)=465.035 E(VDW )=1686.148 E(ELEC)=-35030.109 | | E(HARM)=0.000 E(CDIH)=19.531 E(NCS )=0.000 E(NOE )=80.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15627.812 E(kin)=8181.053 temperature=300.218 | | Etotal =-23808.865 grad(E)=26.480 E(BOND)=2892.040 E(ANGL)=2212.210 | | E(DIHE)=3955.562 E(IMPR)=464.909 E(VDW )=1698.772 E(ELEC)=-35112.637 | | E(HARM)=0.000 E(CDIH)=18.915 E(NCS )=0.000 E(NOE )=61.365 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.992 E(kin)=24.404 temperature=0.896 | | Etotal =27.115 grad(E)=0.104 E(BOND)=25.503 E(ANGL)=18.938 | | E(DIHE)=9.059 E(IMPR)=9.587 E(VDW )=44.297 E(ELEC)=42.750 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=6.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15316.852 E(kin)=8215.186 temperature=301.471 | | Etotal =-23532.038 grad(E)=26.733 E(BOND)=2921.114 E(ANGL)=2221.618 | | E(DIHE)=3969.783 E(IMPR)=475.272 E(VDW )=1605.037 E(ELEC)=-34811.029 | | E(HARM)=0.000 E(CDIH)=21.262 E(NCS )=0.000 E(NOE )=64.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=316.689 E(kin)=60.831 temperature=2.232 | | Etotal =275.032 grad(E)=0.264 E(BOND)=41.202 E(ANGL)=41.192 | | E(DIHE)=13.277 E(IMPR)=36.111 E(VDW )=92.598 E(ELEC)=260.630 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.01635 0.01157 -0.01405 ang. mom. [amu A/ps] :-422022.12399 218660.12847-523482.02513 kin. ener. [Kcal/mol] : 0.32699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-16190.131 E(kin)=7430.067 temperature=272.659 | | Etotal =-23620.198 grad(E)=26.602 E(BOND)=2825.136 E(ANGL)=2246.709 | | E(DIHE)=3944.291 E(IMPR)=607.165 E(VDW )=1686.148 E(ELEC)=-35030.109 | | E(HARM)=0.000 E(CDIH)=19.531 E(NCS )=0.000 E(NOE )=80.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1138255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16947.149 E(kin)=7486.676 temperature=274.737 | | Etotal =-24433.824 grad(E)=25.692 E(BOND)=2851.187 E(ANGL)=2023.415 | | E(DIHE)=3971.741 E(IMPR)=437.311 E(VDW )=1712.302 E(ELEC)=-35524.309 | | E(HARM)=0.000 E(CDIH)=28.022 E(NCS )=0.000 E(NOE )=66.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16647.711 E(kin)=7586.938 temperature=278.416 | | Etotal =-24234.650 grad(E)=25.902 E(BOND)=2817.544 E(ANGL)=2083.450 | | E(DIHE)=3972.285 E(IMPR)=471.932 E(VDW )=1661.381 E(ELEC)=-35324.652 | | E(HARM)=0.000 E(CDIH)=23.542 E(NCS )=0.000 E(NOE )=59.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=242.457 E(kin)=63.504 temperature=2.330 | | Etotal =209.448 grad(E)=0.239 E(BOND)=36.277 E(ANGL)=46.441 | | E(DIHE)=8.300 E(IMPR)=33.227 E(VDW )=54.727 E(ELEC)=154.805 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1139340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17139.418 E(kin)=7483.275 temperature=274.612 | | Etotal =-24622.694 grad(E)=25.603 E(BOND)=2832.892 E(ANGL)=2080.127 | | E(DIHE)=3938.761 E(IMPR)=418.651 E(VDW )=1781.903 E(ELEC)=-35771.523 | | E(HARM)=0.000 E(CDIH)=22.669 E(NCS )=0.000 E(NOE )=73.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17038.436 E(kin)=7517.332 temperature=275.862 | | Etotal =-24555.768 grad(E)=25.554 E(BOND)=2766.853 E(ANGL)=2039.040 | | E(DIHE)=3954.635 E(IMPR)=452.394 E(VDW )=1759.461 E(ELEC)=-35618.790 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=70.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.723 E(kin)=24.761 temperature=0.909 | | Etotal =67.863 grad(E)=0.123 E(BOND)=28.717 E(ANGL)=24.468 | | E(DIHE)=11.021 E(IMPR)=19.192 E(VDW )=41.140 E(ELEC)=89.796 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16843.074 E(kin)=7552.135 temperature=277.139 | | Etotal =-24395.209 grad(E)=25.728 E(BOND)=2792.198 E(ANGL)=2061.245 | | E(DIHE)=3963.460 E(IMPR)=462.163 E(VDW )=1710.421 E(ELEC)=-35471.721 | | E(HARM)=0.000 E(CDIH)=22.042 E(NCS )=0.000 E(NOE )=64.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=263.798 E(kin)=59.449 temperature=2.182 | | Etotal =223.643 grad(E)=0.258 E(BOND)=41.385 E(ANGL)=43.253 | | E(DIHE)=13.155 E(IMPR)=28.838 E(VDW )=68.911 E(ELEC)=194.018 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1142668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17289.092 E(kin)=7471.266 temperature=274.171 | | Etotal =-24760.358 grad(E)=25.627 E(BOND)=2747.130 E(ANGL)=2085.211 | | E(DIHE)=3937.412 E(IMPR)=441.991 E(VDW )=1870.366 E(ELEC)=-35925.199 | | E(HARM)=0.000 E(CDIH)=22.909 E(NCS )=0.000 E(NOE )=59.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17242.410 E(kin)=7513.339 temperature=275.715 | | Etotal =-24755.748 grad(E)=25.360 E(BOND)=2749.408 E(ANGL)=2013.976 | | E(DIHE)=3947.975 E(IMPR)=429.706 E(VDW )=1794.198 E(ELEC)=-35774.686 | | E(HARM)=0.000 E(CDIH)=20.844 E(NCS )=0.000 E(NOE )=62.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.117 E(kin)=35.508 temperature=1.303 | | Etotal =45.442 grad(E)=0.215 E(BOND)=27.688 E(ANGL)=34.471 | | E(DIHE)=8.171 E(IMPR)=10.981 E(VDW )=27.196 E(ELEC)=55.620 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=3.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16976.186 E(kin)=7539.203 temperature=276.664 | | Etotal =-24515.389 grad(E)=25.605 E(BOND)=2777.935 E(ANGL)=2045.488 | | E(DIHE)=3958.298 E(IMPR)=451.344 E(VDW )=1738.347 E(ELEC)=-35572.710 | | E(HARM)=0.000 E(CDIH)=21.643 E(NCS )=0.000 E(NOE )=64.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=287.192 E(kin)=55.775 temperature=2.047 | | Etotal =250.836 grad(E)=0.299 E(BOND)=42.477 E(ANGL)=46.258 | | E(DIHE)=13.817 E(IMPR)=28.787 E(VDW )=70.512 E(ELEC)=215.694 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1146803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17302.532 E(kin)=7485.849 temperature=274.707 | | Etotal =-24788.381 grad(E)=25.651 E(BOND)=2746.210 E(ANGL)=2020.595 | | E(DIHE)=3946.475 E(IMPR)=453.469 E(VDW )=1870.984 E(ELEC)=-35927.241 | | E(HARM)=0.000 E(CDIH)=23.778 E(NCS )=0.000 E(NOE )=77.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17274.681 E(kin)=7496.223 temperature=275.087 | | Etotal =-24770.904 grad(E)=25.343 E(BOND)=2758.434 E(ANGL)=2023.524 | | E(DIHE)=3954.670 E(IMPR)=434.782 E(VDW )=1842.385 E(ELEC)=-35873.323 | | E(HARM)=0.000 E(CDIH)=19.596 E(NCS )=0.000 E(NOE )=69.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.679 E(kin)=41.963 temperature=1.540 | | Etotal =53.095 grad(E)=0.276 E(BOND)=38.789 E(ANGL)=38.840 | | E(DIHE)=9.004 E(IMPR)=12.179 E(VDW )=37.353 E(ELEC)=32.459 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17050.810 E(kin)=7528.458 temperature=276.270 | | Etotal =-24579.267 grad(E)=25.540 E(BOND)=2773.060 E(ANGL)=2039.997 | | E(DIHE)=3957.391 E(IMPR)=447.203 E(VDW )=1764.356 E(ELEC)=-35647.863 | | E(HARM)=0.000 E(CDIH)=21.131 E(NCS )=0.000 E(NOE )=65.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=280.688 E(kin)=55.855 temperature=2.050 | | Etotal =245.225 grad(E)=0.315 E(BOND)=42.434 E(ANGL)=45.524 | | E(DIHE)=12.881 E(IMPR)=26.647 E(VDW )=78.149 E(ELEC)=228.255 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=6.341 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00160 0.00174 -0.02851 ang. mom. [amu A/ps] : 121637.92312 -42739.29988 280506.52773 kin. ener. [Kcal/mol] : 0.44719 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-17833.301 E(kin)=6798.293 temperature=249.475 | | Etotal =-24631.594 grad(E)=26.039 E(BOND)=2707.250 E(ANGL)=2082.436 | | E(DIHE)=3946.475 E(IMPR)=587.375 E(VDW )=1870.984 E(ELEC)=-35927.241 | | E(HARM)=0.000 E(CDIH)=23.778 E(NCS )=0.000 E(NOE )=77.349 | | 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 1150784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18706.043 E(kin)=6808.315 temperature=249.843 | | Etotal =-25514.358 grad(E)=24.788 E(BOND)=2638.393 E(ANGL)=1937.177 | | E(DIHE)=3937.170 E(IMPR)=438.726 E(VDW )=1970.205 E(ELEC)=-36518.742 | | E(HARM)=0.000 E(CDIH)=26.141 E(NCS )=0.000 E(NOE )=56.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18376.869 E(kin)=6918.798 temperature=253.898 | | Etotal =-25295.667 grad(E)=24.864 E(BOND)=2656.585 E(ANGL)=1921.953 | | E(DIHE)=3958.908 E(IMPR)=439.733 E(VDW )=1884.794 E(ELEC)=-36243.746 | | E(HARM)=0.000 E(CDIH)=20.761 E(NCS )=0.000 E(NOE )=65.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=260.445 E(kin)=61.455 temperature=2.255 | | Etotal =216.710 grad(E)=0.340 E(BOND)=42.955 E(ANGL)=39.230 | | E(DIHE)=10.148 E(IMPR)=30.462 E(VDW )=56.822 E(ELEC)=199.813 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=5.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1150738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18818.000 E(kin)=6842.271 temperature=251.089 | | Etotal =-25660.271 grad(E)=24.479 E(BOND)=2619.207 E(ANGL)=1935.356 | | E(DIHE)=3957.034 E(IMPR)=390.480 E(VDW )=1957.908 E(ELEC)=-36604.457 | | E(HARM)=0.000 E(CDIH)=21.031 E(NCS )=0.000 E(NOE )=63.171 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18787.906 E(kin)=6826.825 temperature=250.522 | | Etotal =-25614.731 grad(E)=24.477 E(BOND)=2610.189 E(ANGL)=1876.825 | | E(DIHE)=3944.770 E(IMPR)=419.669 E(VDW )=1937.014 E(ELEC)=-36489.280 | | E(HARM)=0.000 E(CDIH)=22.209 E(NCS )=0.000 E(NOE )=63.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.993 E(kin)=38.911 temperature=1.428 | | Etotal =41.093 grad(E)=0.235 E(BOND)=33.029 E(ANGL)=39.723 | | E(DIHE)=10.322 E(IMPR)=13.897 E(VDW )=32.750 E(ELEC)=67.299 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=4.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18582.388 E(kin)=6872.812 temperature=252.210 | | Etotal =-25455.199 grad(E)=24.670 E(BOND)=2633.387 E(ANGL)=1899.389 | | E(DIHE)=3951.839 E(IMPR)=429.701 E(VDW )=1910.904 E(ELEC)=-36366.513 | | E(HARM)=0.000 E(CDIH)=21.485 E(NCS )=0.000 E(NOE )=64.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=276.619 E(kin)=68.994 temperature=2.532 | | Etotal =223.106 grad(E)=0.351 E(BOND)=44.790 E(ANGL)=45.471 | | E(DIHE)=12.439 E(IMPR)=25.713 E(VDW )=53.220 E(ELEC)=193.129 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=5.349 | | 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 1151778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18983.996 E(kin)=6777.345 temperature=248.707 | | Etotal =-25761.341 grad(E)=24.374 E(BOND)=2630.639 E(ANGL)=1828.528 | | E(DIHE)=3965.214 E(IMPR)=395.434 E(VDW )=1916.672 E(ELEC)=-36590.104 | | E(HARM)=0.000 E(CDIH)=22.261 E(NCS )=0.000 E(NOE )=70.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18940.610 E(kin)=6831.156 temperature=250.681 | | Etotal =-25771.766 grad(E)=24.333 E(BOND)=2594.500 E(ANGL)=1877.321 | | E(DIHE)=3950.359 E(IMPR)=408.572 E(VDW )=1885.904 E(ELEC)=-36577.625 | | E(HARM)=0.000 E(CDIH)=19.376 E(NCS )=0.000 E(NOE )=69.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.580 E(kin)=35.271 temperature=1.294 | | Etotal =59.666 grad(E)=0.200 E(BOND)=38.782 E(ANGL)=32.806 | | E(DIHE)=7.818 E(IMPR)=12.634 E(VDW )=50.594 E(ELEC)=46.705 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=3.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18701.795 E(kin)=6858.927 temperature=251.700 | | Etotal =-25560.722 grad(E)=24.558 E(BOND)=2620.425 E(ANGL)=1892.033 | | E(DIHE)=3951.346 E(IMPR)=422.658 E(VDW )=1902.571 E(ELEC)=-36436.884 | | E(HARM)=0.000 E(CDIH)=20.782 E(NCS )=0.000 E(NOE )=66.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.313 E(kin)=63.037 temperature=2.313 | | Etotal =237.993 grad(E)=0.347 E(BOND)=46.635 E(ANGL)=42.958 | | E(DIHE)=11.136 E(IMPR)=24.356 E(VDW )=53.669 E(ELEC)=188.407 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=5.518 | | 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 1154430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18911.730 E(kin)=6801.619 temperature=249.598 | | Etotal =-25713.349 grad(E)=24.384 E(BOND)=2565.823 E(ANGL)=1851.715 | | E(DIHE)=3934.719 E(IMPR)=426.541 E(VDW )=1943.165 E(ELEC)=-36511.361 | | E(HARM)=0.000 E(CDIH)=24.819 E(NCS )=0.000 E(NOE )=51.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18914.952 E(kin)=6804.367 temperature=249.698 | | Etotal =-25719.319 grad(E)=24.371 E(BOND)=2601.395 E(ANGL)=1868.147 | | E(DIHE)=3954.690 E(IMPR)=417.427 E(VDW )=1959.270 E(ELEC)=-36597.542 | | E(HARM)=0.000 E(CDIH)=19.547 E(NCS )=0.000 E(NOE )=57.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.345 E(kin)=31.737 temperature=1.165 | | Etotal =32.563 grad(E)=0.149 E(BOND)=33.926 E(ANGL)=26.809 | | E(DIHE)=7.764 E(IMPR)=11.050 E(VDW )=22.692 E(ELEC)=34.657 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18755.084 E(kin)=6845.287 temperature=251.200 | | Etotal =-25600.371 grad(E)=24.511 E(BOND)=2615.667 E(ANGL)=1886.061 | | E(DIHE)=3952.182 E(IMPR)=421.351 E(VDW )=1916.746 E(ELEC)=-36477.048 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=64.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=263.283 E(kin)=61.565 temperature=2.259 | | Etotal =217.858 grad(E)=0.320 E(BOND)=44.573 E(ANGL)=40.874 | | E(DIHE)=10.497 E(IMPR)=21.921 E(VDW )=53.776 E(ELEC)=178.221 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=6.871 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.02757 -0.01806 -0.01114 ang. mom. [amu A/ps] :-118201.70182-217203.76338 -6061.93451 kin. ener. [Kcal/mol] : 0.66113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-19420.776 E(kin)=6142.964 temperature=225.427 | | Etotal =-25563.740 grad(E)=24.970 E(BOND)=2529.188 E(ANGL)=1913.090 | | E(DIHE)=3934.719 E(IMPR)=551.409 E(VDW )=1943.165 E(ELEC)=-36511.361 | | E(HARM)=0.000 E(CDIH)=24.819 E(NCS )=0.000 E(NOE )=51.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20308.502 E(kin)=6206.318 temperature=227.752 | | Etotal =-26514.820 grad(E)=23.686 E(BOND)=2484.781 E(ANGL)=1705.779 | | E(DIHE)=3959.085 E(IMPR)=399.514 E(VDW )=2038.338 E(ELEC)=-37200.603 | | E(HARM)=0.000 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=82.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19942.978 E(kin)=6240.429 temperature=229.004 | | Etotal =-26183.407 grad(E)=24.123 E(BOND)=2525.394 E(ANGL)=1766.248 | | E(DIHE)=3948.759 E(IMPR)=436.119 E(VDW )=1987.113 E(ELEC)=-36928.251 | | E(HARM)=0.000 E(CDIH)=18.514 E(NCS )=0.000 E(NOE )=62.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=275.908 E(kin)=48.723 temperature=1.788 | | Etotal =243.603 grad(E)=0.293 E(BOND)=33.189 E(ANGL)=41.658 | | E(DIHE)=8.529 E(IMPR)=24.052 E(VDW )=39.761 E(ELEC)=206.905 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20489.567 E(kin)=6109.915 temperature=224.214 | | Etotal =-26599.481 grad(E)=23.692 E(BOND)=2486.442 E(ANGL)=1760.709 | | E(DIHE)=3958.381 E(IMPR)=419.346 E(VDW )=2035.023 E(ELEC)=-37344.149 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=67.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20431.211 E(kin)=6151.858 temperature=225.753 | | Etotal =-26583.070 grad(E)=23.666 E(BOND)=2487.293 E(ANGL)=1732.596 | | E(DIHE)=3956.097 E(IMPR)=407.987 E(VDW )=2043.523 E(ELEC)=-37298.241 | | E(HARM)=0.000 E(CDIH)=17.317 E(NCS )=0.000 E(NOE )=70.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.066 E(kin)=34.061 temperature=1.250 | | Etotal =44.377 grad(E)=0.171 E(BOND)=38.233 E(ANGL)=33.210 | | E(DIHE)=7.842 E(IMPR)=12.468 E(VDW )=30.411 E(ELEC)=75.482 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20187.095 E(kin)=6196.144 temperature=227.378 | | Etotal =-26383.239 grad(E)=23.895 E(BOND)=2506.344 E(ANGL)=1749.422 | | E(DIHE)=3952.428 E(IMPR)=422.053 E(VDW )=2015.318 E(ELEC)=-37113.246 | | E(HARM)=0.000 E(CDIH)=17.915 E(NCS )=0.000 E(NOE )=66.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=314.266 E(kin)=61.059 temperature=2.241 | | Etotal =265.685 grad(E)=0.332 E(BOND)=40.553 E(ANGL)=41.258 | | E(DIHE)=8.977 E(IMPR)=23.766 E(VDW )=45.260 E(ELEC)=241.820 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20560.927 E(kin)=6123.063 temperature=224.697 | | Etotal =-26683.990 grad(E)=23.510 E(BOND)=2466.913 E(ANGL)=1749.666 | | E(DIHE)=3952.037 E(IMPR)=408.898 E(VDW )=2221.397 E(ELEC)=-37568.777 | | E(HARM)=0.000 E(CDIH)=27.239 E(NCS )=0.000 E(NOE )=58.636 | | 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)=-20531.533 E(kin)=6140.163 temperature=225.324 | | Etotal =-26671.696 grad(E)=23.554 E(BOND)=2477.054 E(ANGL)=1709.539 | | E(DIHE)=3949.687 E(IMPR)=414.854 E(VDW )=2148.182 E(ELEC)=-37450.882 | | E(HARM)=0.000 E(CDIH)=21.497 E(NCS )=0.000 E(NOE )=58.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.719 E(kin)=27.296 temperature=1.002 | | Etotal =30.247 grad(E)=0.113 E(BOND)=31.408 E(ANGL)=22.535 | | E(DIHE)=8.634 E(IMPR)=10.540 E(VDW )=70.466 E(ELEC)=91.535 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20301.908 E(kin)=6177.483 temperature=226.694 | | Etotal =-26479.391 grad(E)=23.781 E(BOND)=2496.580 E(ANGL)=1736.128 | | E(DIHE)=3951.515 E(IMPR)=419.653 E(VDW )=2059.606 E(ELEC)=-37225.791 | | E(HARM)=0.000 E(CDIH)=19.109 E(NCS )=0.000 E(NOE )=63.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=303.913 E(kin)=58.568 temperature=2.149 | | Etotal =256.622 grad(E)=0.321 E(BOND)=40.197 E(ANGL)=40.713 | | E(DIHE)=8.958 E(IMPR)=20.618 E(VDW )=83.328 E(ELEC)=259.056 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=7.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20642.050 E(kin)=6153.756 temperature=225.823 | | Etotal =-26795.806 grad(E)=23.538 E(BOND)=2474.552 E(ANGL)=1696.482 | | E(DIHE)=3939.416 E(IMPR)=418.109 E(VDW )=2142.866 E(ELEC)=-37549.356 | | E(HARM)=0.000 E(CDIH)=26.337 E(NCS )=0.000 E(NOE )=55.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20615.400 E(kin)=6142.805 temperature=225.421 | | Etotal =-26758.205 grad(E)=23.475 E(BOND)=2468.365 E(ANGL)=1707.647 | | E(DIHE)=3954.084 E(IMPR)=410.618 E(VDW )=2164.977 E(ELEC)=-37545.451 | | E(HARM)=0.000 E(CDIH)=20.890 E(NCS )=0.000 E(NOE )=60.664 | | 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)=29.532 E(kin)=22.636 temperature=0.831 | | Etotal =32.166 grad(E)=0.111 E(BOND)=24.836 E(ANGL)=26.605 | | E(DIHE)=11.662 E(IMPR)=15.635 E(VDW )=41.563 E(ELEC)=45.163 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20380.281 E(kin)=6168.814 temperature=226.376 | | Etotal =-26549.095 grad(E)=23.705 E(BOND)=2489.527 E(ANGL)=1729.008 | | E(DIHE)=3952.157 E(IMPR)=417.395 E(VDW )=2085.949 E(ELEC)=-37305.706 | | E(HARM)=0.000 E(CDIH)=19.554 E(NCS )=0.000 E(NOE )=63.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=296.509 E(kin)=54.095 temperature=1.985 | | Etotal =253.427 grad(E)=0.313 E(BOND)=38.927 E(ANGL)=39.651 | | E(DIHE)=9.768 E(IMPR)=19.881 E(VDW )=87.872 E(ELEC)=264.578 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=7.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00335 -0.01267 0.00144 ang. mom. [amu A/ps] : 95658.07401 1221.90120 223054.50021 kin. ener. [Kcal/mol] : 0.09488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-21293.766 E(kin)=5447.150 temperature=199.893 | | Etotal =-26740.916 grad(E)=23.673 E(BOND)=2441.116 E(ANGL)=1754.766 | | E(DIHE)=3939.416 E(IMPR)=448.151 E(VDW )=2142.866 E(ELEC)=-37549.356 | | E(HARM)=0.000 E(CDIH)=26.337 E(NCS )=0.000 E(NOE )=55.788 | | 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 1170648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21986.931 E(kin)=5509.801 temperature=202.192 | | Etotal =-27496.732 grad(E)=22.234 E(BOND)=2315.698 E(ANGL)=1621.230 | | E(DIHE)=3951.232 E(IMPR)=361.685 E(VDW )=2138.626 E(ELEC)=-37956.195 | | E(HARM)=0.000 E(CDIH)=17.554 E(NCS )=0.000 E(NOE )=53.439 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21725.295 E(kin)=5534.926 temperature=203.114 | | Etotal =-27260.221 grad(E)=22.569 E(BOND)=2367.542 E(ANGL)=1605.911 | | E(DIHE)=3947.763 E(IMPR)=374.751 E(VDW )=2101.925 E(ELEC)=-37734.378 | | E(HARM)=0.000 E(CDIH)=21.155 E(NCS )=0.000 E(NOE )=55.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.455 E(kin)=49.086 temperature=1.801 | | Etotal =171.198 grad(E)=0.282 E(BOND)=37.639 E(ANGL)=36.955 | | E(DIHE)=7.941 E(IMPR)=16.354 E(VDW )=33.651 E(ELEC)=99.896 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22104.344 E(kin)=5463.740 temperature=200.502 | | Etotal =-27568.085 grad(E)=22.189 E(BOND)=2321.290 E(ANGL)=1583.884 | | E(DIHE)=3971.539 E(IMPR)=350.277 E(VDW )=2178.379 E(ELEC)=-38053.287 | | E(HARM)=0.000 E(CDIH)=15.238 E(NCS )=0.000 E(NOE )=64.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22076.977 E(kin)=5463.654 temperature=200.498 | | Etotal =-27540.631 grad(E)=22.211 E(BOND)=2332.680 E(ANGL)=1539.871 | | E(DIHE)=3961.897 E(IMPR)=359.749 E(VDW )=2200.363 E(ELEC)=-38011.944 | | E(HARM)=0.000 E(CDIH)=19.782 E(NCS )=0.000 E(NOE )=56.972 | | 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)=29.283 E(kin)=31.030 temperature=1.139 | | Etotal =32.379 grad(E)=0.165 E(BOND)=35.800 E(ANGL)=26.872 | | E(DIHE)=4.456 E(IMPR)=10.946 E(VDW )=27.204 E(ELEC)=32.604 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=4.743 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21901.136 E(kin)=5499.290 temperature=201.806 | | Etotal =-27400.426 grad(E)=22.390 E(BOND)=2350.111 E(ANGL)=1572.891 | | E(DIHE)=3954.830 E(IMPR)=367.250 E(VDW )=2151.144 E(ELEC)=-37873.161 | | E(HARM)=0.000 E(CDIH)=20.468 E(NCS )=0.000 E(NOE )=56.041 | | 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 100 steps ----------------------- | E(kin)+E(total)=228.582 E(kin)=54.370 temperature=1.995 | | Etotal =186.644 grad(E)=0.292 E(BOND)=40.657 E(ANGL)=46.198 | | E(DIHE)=9.560 E(IMPR)=15.808 E(VDW )=57.955 E(ELEC)=157.423 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=4.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1170325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22198.865 E(kin)=5493.333 temperature=201.588 | | Etotal =-27692.198 grad(E)=22.045 E(BOND)=2347.103 E(ANGL)=1539.606 | | E(DIHE)=3946.833 E(IMPR)=348.567 E(VDW )=2306.740 E(ELEC)=-38258.213 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=62.230 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22147.348 E(kin)=5462.422 temperature=200.453 | | Etotal =-27609.769 grad(E)=22.151 E(BOND)=2332.241 E(ANGL)=1545.187 | | E(DIHE)=3954.058 E(IMPR)=366.018 E(VDW )=2211.249 E(ELEC)=-38097.579 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=62.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.574 E(kin)=26.185 temperature=0.961 | | Etotal =45.872 grad(E)=0.171 E(BOND)=27.077 E(ANGL)=23.417 | | E(DIHE)=12.325 E(IMPR)=14.432 E(VDW )=48.240 E(ELEC)=69.506 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21983.207 E(kin)=5487.001 temperature=201.355 | | Etotal =-27470.207 grad(E)=22.310 E(BOND)=2344.154 E(ANGL)=1563.656 | | E(DIHE)=3954.572 E(IMPR)=366.839 E(VDW )=2171.179 E(ELEC)=-37947.967 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=58.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.687 E(kin)=50.013 temperature=1.835 | | Etotal =183.478 grad(E)=0.282 E(BOND)=37.648 E(ANGL)=42.145 | | E(DIHE)=10.569 E(IMPR)=15.374 E(VDW )=61.787 E(ELEC)=171.241 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=5.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1172709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22321.992 E(kin)=5455.511 temperature=200.200 | | Etotal =-27777.503 grad(E)=21.848 E(BOND)=2341.101 E(ANGL)=1530.570 | | E(DIHE)=3942.659 E(IMPR)=379.518 E(VDW )=2358.368 E(ELEC)=-38397.314 | | E(HARM)=0.000 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=48.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22284.360 E(kin)=5463.543 temperature=200.494 | | Etotal =-27747.903 grad(E)=22.014 E(BOND)=2329.006 E(ANGL)=1543.228 | | E(DIHE)=3948.674 E(IMPR)=364.352 E(VDW )=2309.415 E(ELEC)=-38318.351 | | E(HARM)=0.000 E(CDIH)=17.600 E(NCS )=0.000 E(NOE )=58.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.219 E(kin)=25.851 temperature=0.949 | | Etotal =40.567 grad(E)=0.174 E(BOND)=30.675 E(ANGL)=25.193 | | E(DIHE)=6.467 E(IMPR)=11.988 E(VDW )=23.247 E(ELEC)=45.300 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=7.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22058.495 E(kin)=5481.136 temperature=201.140 | | Etotal =-27539.631 grad(E)=22.236 E(BOND)=2340.367 E(ANGL)=1558.549 | | E(DIHE)=3953.098 E(IMPR)=366.218 E(VDW )=2205.738 E(ELEC)=-38040.563 | | E(HARM)=0.000 E(CDIH)=18.666 E(NCS )=0.000 E(NOE )=58.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=232.242 E(kin)=46.328 temperature=1.700 | | Etotal =200.296 grad(E)=0.289 E(BOND)=36.623 E(ANGL)=39.611 | | E(DIHE)=10.038 E(IMPR)=14.641 E(VDW )=81.125 E(ELEC)=219.608 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.00479 0.01683 -0.00085 ang. mom. [amu A/ps] : 102794.31397 106425.31791 183637.11921 kin. ener. [Kcal/mol] : 0.16770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-22986.808 E(kin)=4754.270 temperature=174.466 | | Etotal =-27741.078 grad(E)=21.906 E(BOND)=2311.592 E(ANGL)=1586.471 | | E(DIHE)=3942.659 E(IMPR)=389.550 E(VDW )=2358.368 E(ELEC)=-38397.314 | | E(HARM)=0.000 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=48.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23662.918 E(kin)=4825.760 temperature=177.090 | | Etotal =-28488.679 grad(E)=20.546 E(BOND)=2233.487 E(ANGL)=1414.954 | | E(DIHE)=3947.636 E(IMPR)=317.899 E(VDW )=2341.498 E(ELEC)=-38815.034 | | E(HARM)=0.000 E(CDIH)=13.915 E(NCS )=0.000 E(NOE )=56.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23372.497 E(kin)=4851.723 temperature=178.043 | | Etotal =-28224.220 grad(E)=21.120 E(BOND)=2235.259 E(ANGL)=1464.099 | | E(DIHE)=3943.088 E(IMPR)=343.811 E(VDW )=2314.072 E(ELEC)=-38600.349 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=58.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.077 E(kin)=40.746 temperature=1.495 | | Etotal =193.641 grad(E)=0.265 E(BOND)=38.010 E(ANGL)=40.693 | | E(DIHE)=5.246 E(IMPR)=14.448 E(VDW )=18.529 E(ELEC)=123.337 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23827.586 E(kin)=4769.880 temperature=175.039 | | Etotal =-28597.466 grad(E)=20.744 E(BOND)=2242.047 E(ANGL)=1392.157 | | E(DIHE)=3950.475 E(IMPR)=336.716 E(VDW )=2432.415 E(ELEC)=-39021.616 | | E(HARM)=0.000 E(CDIH)=18.792 E(NCS )=0.000 E(NOE )=51.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23750.414 E(kin)=4788.508 temperature=175.723 | | Etotal =-28538.922 grad(E)=20.707 E(BOND)=2199.495 E(ANGL)=1413.055 | | E(DIHE)=3942.219 E(IMPR)=332.761 E(VDW )=2441.230 E(ELEC)=-38939.818 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=56.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.599 E(kin)=21.915 temperature=0.804 | | Etotal =50.755 grad(E)=0.107 E(BOND)=33.452 E(ANGL)=20.150 | | E(DIHE)=5.374 E(IMPR)=8.566 E(VDW )=34.209 E(ELEC)=69.028 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23561.455 E(kin)=4820.116 temperature=176.883 | | Etotal =-28381.571 grad(E)=20.913 E(BOND)=2217.377 E(ANGL)=1438.577 | | E(DIHE)=3942.654 E(IMPR)=338.286 E(VDW )=2377.651 E(ELEC)=-38770.084 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=57.972 | | 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 100 steps ----------------------- | E(kin)+E(total)=244.105 E(kin)=45.490 temperature=1.669 | | Etotal =211.650 grad(E)=0.289 E(BOND)=40.021 E(ANGL)=41.017 | | E(DIHE)=5.328 E(IMPR)=13.099 E(VDW )=69.275 E(ELEC)=196.973 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=7.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23896.021 E(kin)=4803.705 temperature=176.280 | | Etotal =-28699.726 grad(E)=20.538 E(BOND)=2176.883 E(ANGL)=1404.366 | | E(DIHE)=3932.733 E(IMPR)=328.665 E(VDW )=2315.702 E(ELEC)=-38927.831 | | E(HARM)=0.000 E(CDIH)=20.825 E(NCS )=0.000 E(NOE )=48.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23862.055 E(kin)=4778.274 temperature=175.347 | | Etotal =-28640.329 grad(E)=20.580 E(BOND)=2173.477 E(ANGL)=1404.358 | | E(DIHE)=3941.372 E(IMPR)=331.494 E(VDW )=2363.620 E(ELEC)=-38923.396 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=50.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.384 E(kin)=23.096 temperature=0.848 | | Etotal =27.819 grad(E)=0.113 E(BOND)=32.941 E(ANGL)=20.543 | | E(DIHE)=6.612 E(IMPR)=11.140 E(VDW )=33.411 E(ELEC)=30.162 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23661.655 E(kin)=4806.169 temperature=176.371 | | Etotal =-28467.824 grad(E)=20.802 E(BOND)=2202.744 E(ANGL)=1427.171 | | E(DIHE)=3942.227 E(IMPR)=336.022 E(VDW )=2372.974 E(ELEC)=-38821.188 | | E(HARM)=0.000 E(CDIH)=16.858 E(NCS )=0.000 E(NOE )=55.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.711 E(kin)=44.118 temperature=1.619 | | Etotal =212.134 grad(E)=0.291 E(BOND)=43.102 E(ANGL)=39.019 | | E(DIHE)=5.819 E(IMPR)=12.884 E(VDW )=60.127 E(ELEC)=177.178 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23935.634 E(kin)=4763.738 temperature=174.814 | | Etotal =-28699.372 grad(E)=20.422 E(BOND)=2194.739 E(ANGL)=1410.596 | | E(DIHE)=3947.182 E(IMPR)=338.144 E(VDW )=2434.213 E(ELEC)=-39091.172 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=52.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23905.160 E(kin)=4771.951 temperature=175.115 | | Etotal =-28677.111 grad(E)=20.539 E(BOND)=2175.912 E(ANGL)=1412.370 | | E(DIHE)=3946.325 E(IMPR)=338.442 E(VDW )=2380.229 E(ELEC)=-39006.141 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=56.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.320 E(kin)=25.872 temperature=0.949 | | Etotal =33.209 grad(E)=0.089 E(BOND)=31.631 E(ANGL)=16.606 | | E(DIHE)=6.001 E(IMPR)=9.635 E(VDW )=28.173 E(ELEC)=56.923 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=6.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23722.531 E(kin)=4797.614 temperature=176.057 | | Etotal =-28520.146 grad(E)=20.737 E(BOND)=2196.036 E(ANGL)=1423.470 | | E(DIHE)=3943.251 E(IMPR)=336.627 E(VDW )=2374.788 E(ELEC)=-38867.426 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=55.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=236.971 E(kin)=42.973 temperature=1.577 | | Etotal =205.521 grad(E)=0.280 E(BOND)=42.171 E(ANGL)=35.381 | | E(DIHE)=6.128 E(IMPR)=12.199 E(VDW )=54.034 E(ELEC)=175.408 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=6.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.01292 -0.00673 -0.00489 ang. mom. [amu A/ps] : -41784.65079-160146.46573-100638.37782 kin. ener. [Kcal/mol] : 0.12904 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-24535.115 E(kin)=4116.234 temperature=151.053 | | Etotal =-28651.349 grad(E)=20.550 E(BOND)=2179.182 E(ANGL)=1462.648 | | E(DIHE)=3947.182 E(IMPR)=349.671 E(VDW )=2434.213 E(ELEC)=-39091.172 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=52.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1184413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25275.887 E(kin)=4134.030 temperature=151.706 | | Etotal =-29409.917 grad(E)=19.420 E(BOND)=2049.368 E(ANGL)=1299.374 | | E(DIHE)=3944.738 E(IMPR)=319.838 E(VDW )=2408.841 E(ELEC)=-39495.194 | | E(HARM)=0.000 E(CDIH)=17.203 E(NCS )=0.000 E(NOE )=45.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24996.411 E(kin)=4178.327 temperature=153.331 | | Etotal =-29174.737 grad(E)=19.746 E(BOND)=2068.080 E(ANGL)=1318.589 | | E(DIHE)=3952.402 E(IMPR)=330.729 E(VDW )=2386.074 E(ELEC)=-39300.021 | | E(HARM)=0.000 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=51.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.189 E(kin)=48.372 temperature=1.775 | | Etotal =190.840 grad(E)=0.282 E(BOND)=33.959 E(ANGL)=47.457 | | E(DIHE)=7.203 E(IMPR)=11.625 E(VDW )=17.509 E(ELEC)=118.659 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=5.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1185269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25414.844 E(kin)=4087.378 temperature=149.994 | | Etotal =-29502.222 grad(E)=19.227 E(BOND)=2057.496 E(ANGL)=1261.563 | | E(DIHE)=3944.375 E(IMPR)=298.164 E(VDW )=2565.314 E(ELEC)=-39701.909 | | E(HARM)=0.000 E(CDIH)=15.334 E(NCS )=0.000 E(NOE )=57.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25358.835 E(kin)=4103.532 temperature=150.586 | | Etotal =-29462.366 grad(E)=19.328 E(BOND)=2028.232 E(ANGL)=1267.571 | | E(DIHE)=3950.801 E(IMPR)=316.245 E(VDW )=2479.853 E(ELEC)=-39574.588 | | E(HARM)=0.000 E(CDIH)=17.607 E(NCS )=0.000 E(NOE )=51.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.606 E(kin)=18.877 temperature=0.693 | | Etotal =39.121 grad(E)=0.097 E(BOND)=29.902 E(ANGL)=18.432 | | E(DIHE)=5.498 E(IMPR)=10.442 E(VDW )=38.901 E(ELEC)=65.565 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=2.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25177.623 E(kin)=4140.929 temperature=151.959 | | Etotal =-29318.552 grad(E)=19.537 E(BOND)=2048.156 E(ANGL)=1293.080 | | E(DIHE)=3951.602 E(IMPR)=323.487 E(VDW )=2432.964 E(ELEC)=-39437.304 | | E(HARM)=0.000 E(CDIH)=17.710 E(NCS )=0.000 E(NOE )=51.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=244.248 E(kin)=52.409 temperature=1.923 | | Etotal =199.142 grad(E)=0.297 E(BOND)=37.691 E(ANGL)=44.121 | | E(DIHE)=6.457 E(IMPR)=13.211 E(VDW )=55.754 E(ELEC)=167.440 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=4.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25481.266 E(kin)=4098.599 temperature=150.405 | | Etotal =-29579.866 grad(E)=19.136 E(BOND)=2030.646 E(ANGL)=1218.351 | | E(DIHE)=3951.476 E(IMPR)=308.868 E(VDW )=2624.546 E(ELEC)=-39793.631 | | E(HARM)=0.000 E(CDIH)=18.625 E(NCS )=0.000 E(NOE )=61.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25456.532 E(kin)=4095.823 temperature=150.304 | | Etotal =-29552.355 grad(E)=19.210 E(BOND)=2030.798 E(ANGL)=1249.039 | | E(DIHE)=3950.952 E(IMPR)=310.453 E(VDW )=2630.130 E(ELEC)=-39795.126 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=56.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.303 E(kin)=20.564 temperature=0.755 | | Etotal =23.823 grad(E)=0.118 E(BOND)=25.165 E(ANGL)=18.078 | | E(DIHE)=5.950 E(IMPR)=8.435 E(VDW )=36.094 E(ELEC)=57.277 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25270.592 E(kin)=4125.894 temperature=151.407 | | Etotal =-29396.486 grad(E)=19.428 E(BOND)=2042.370 E(ANGL)=1278.400 | | E(DIHE)=3951.385 E(IMPR)=319.143 E(VDW )=2498.686 E(ELEC)=-39556.578 | | E(HARM)=0.000 E(CDIH)=16.848 E(NCS )=0.000 E(NOE )=53.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.102 E(kin)=49.236 temperature=1.807 | | Etotal =196.914 grad(E)=0.295 E(BOND)=35.002 E(ANGL)=42.869 | | E(DIHE)=6.300 E(IMPR)=13.335 E(VDW )=105.572 E(ELEC)=219.629 | | E(HARM)=0.000 E(CDIH)=2.591 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 | ------------------------------------------------------------------------------- NBONDS: found 1189162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25458.373 E(kin)=4082.045 temperature=149.798 | | Etotal =-29540.418 grad(E)=19.314 E(BOND)=2027.556 E(ANGL)=1269.385 | | E(DIHE)=3946.046 E(IMPR)=313.881 E(VDW )=2621.169 E(ELEC)=-39788.059 | | E(HARM)=0.000 E(CDIH)=15.149 E(NCS )=0.000 E(NOE )=54.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25464.274 E(kin)=4085.046 temperature=149.908 | | Etotal =-29549.320 grad(E)=19.191 E(BOND)=2032.041 E(ANGL)=1260.672 | | E(DIHE)=3948.537 E(IMPR)=308.845 E(VDW )=2618.713 E(ELEC)=-39794.900 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=63.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.955 E(kin)=15.606 temperature=0.573 | | Etotal =16.534 grad(E)=0.112 E(BOND)=23.846 E(ANGL)=14.558 | | E(DIHE)=7.232 E(IMPR)=7.409 E(VDW )=8.074 E(ELEC)=21.152 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=4.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25319.013 E(kin)=4115.682 temperature=151.032 | | Etotal =-29434.695 grad(E)=19.369 E(BOND)=2039.788 E(ANGL)=1273.968 | | E(DIHE)=3950.673 E(IMPR)=316.568 E(VDW )=2528.693 E(ELEC)=-39616.159 | | E(HARM)=0.000 E(CDIH)=15.943 E(NCS )=0.000 E(NOE )=55.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.453 E(kin)=46.818 temperature=1.718 | | Etotal =183.110 grad(E)=0.281 E(BOND)=32.879 E(ANGL)=38.603 | | E(DIHE)=6.661 E(IMPR)=12.922 E(VDW )=105.245 E(ELEC)=216.654 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.01145 0.01812 0.00512 ang. mom. [amu A/ps] : 112740.31739-171330.47398 168988.76513 kin. ener. [Kcal/mol] : 0.26536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-26142.499 E(kin)=3341.436 temperature=122.620 | | Etotal =-29483.935 grad(E)=19.508 E(BOND)=2027.556 E(ANGL)=1316.898 | | E(DIHE)=3946.046 E(IMPR)=322.850 E(VDW )=2621.169 E(ELEC)=-39788.059 | | E(HARM)=0.000 E(CDIH)=15.149 E(NCS )=0.000 E(NOE )=54.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26844.271 E(kin)=3460.028 temperature=126.972 | | Etotal =-30304.299 grad(E)=17.929 E(BOND)=1909.546 E(ANGL)=1111.515 | | E(DIHE)=3948.298 E(IMPR)=273.929 E(VDW )=2736.030 E(ELEC)=-40357.411 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=58.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26555.108 E(kin)=3493.910 temperature=128.215 | | Etotal =-30049.018 grad(E)=18.255 E(BOND)=1930.686 E(ANGL)=1158.338 | | E(DIHE)=3944.503 E(IMPR)=295.314 E(VDW )=2660.256 E(ELEC)=-40108.712 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=56.839 | | 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 50 steps ----------------------- | E(kin)+E(total)=227.759 E(kin)=47.452 temperature=1.741 | | Etotal =204.678 grad(E)=0.356 E(BOND)=30.585 E(ANGL)=45.243 | | E(DIHE)=6.371 E(IMPR)=12.960 E(VDW )=66.256 E(ELEC)=206.972 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27019.005 E(kin)=3401.712 temperature=124.832 | | Etotal =-30420.717 grad(E)=17.831 E(BOND)=1909.441 E(ANGL)=1107.838 | | E(DIHE)=3950.403 E(IMPR)=287.704 E(VDW )=2730.575 E(ELEC)=-40475.173 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=53.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26948.650 E(kin)=3426.434 temperature=125.739 | | Etotal =-30375.084 grad(E)=17.769 E(BOND)=1901.495 E(ANGL)=1115.072 | | E(DIHE)=3950.798 E(IMPR)=282.699 E(VDW )=2762.115 E(ELEC)=-40455.360 | | E(HARM)=0.000 E(CDIH)=14.631 E(NCS )=0.000 E(NOE )=53.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.131 E(kin)=19.820 temperature=0.727 | | Etotal =43.036 grad(E)=0.138 E(BOND)=22.756 E(ANGL)=18.704 | | E(DIHE)=3.589 E(IMPR)=5.795 E(VDW )=24.599 E(ELEC)=44.342 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26751.879 E(kin)=3460.172 temperature=126.977 | | Etotal =-30212.051 grad(E)=18.012 E(BOND)=1916.090 E(ANGL)=1136.705 | | E(DIHE)=3947.651 E(IMPR)=289.006 E(VDW )=2711.186 E(ELEC)=-40282.036 | | E(HARM)=0.000 E(CDIH)=14.195 E(NCS )=0.000 E(NOE )=55.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=256.183 E(kin)=49.603 temperature=1.820 | | Etotal =220.119 grad(E)=0.363 E(BOND)=30.654 E(ANGL)=40.821 | | E(DIHE)=6.053 E(IMPR)=11.856 E(VDW )=71.353 E(ELEC)=229.004 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=3.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1192409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27014.675 E(kin)=3414.076 temperature=125.286 | | Etotal =-30428.751 grad(E)=17.615 E(BOND)=1885.208 E(ANGL)=1123.459 | | E(DIHE)=3953.554 E(IMPR)=282.525 E(VDW )=2641.617 E(ELEC)=-40379.296 | | E(HARM)=0.000 E(CDIH)=17.721 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27018.277 E(kin)=3405.411 temperature=124.968 | | Etotal =-30423.688 grad(E)=17.660 E(BOND)=1875.828 E(ANGL)=1101.445 | | E(DIHE)=3953.735 E(IMPR)=283.576 E(VDW )=2671.302 E(ELEC)=-40373.969 | | E(HARM)=0.000 E(CDIH)=15.779 E(NCS )=0.000 E(NOE )=48.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.121 E(kin)=18.589 temperature=0.682 | | Etotal =20.901 grad(E)=0.124 E(BOND)=24.238 E(ANGL)=15.231 | | E(DIHE)=4.649 E(IMPR)=6.281 E(VDW )=33.551 E(ELEC)=43.926 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26840.678 E(kin)=3441.919 temperature=126.307 | | Etotal =-30282.597 grad(E)=17.895 E(BOND)=1902.669 E(ANGL)=1124.952 | | E(DIHE)=3949.679 E(IMPR)=287.196 E(VDW )=2697.891 E(ELEC)=-40312.680 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=52.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.059 E(kin)=49.213 temperature=1.806 | | Etotal =205.914 grad(E)=0.347 E(BOND)=34.388 E(ANGL)=38.269 | | E(DIHE)=6.313 E(IMPR)=10.649 E(VDW )=64.210 E(ELEC)=193.606 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27009.596 E(kin)=3410.087 temperature=125.139 | | Etotal =-30419.683 grad(E)=17.703 E(BOND)=1896.973 E(ANGL)=1120.681 | | E(DIHE)=3946.497 E(IMPR)=290.043 E(VDW )=2749.421 E(ELEC)=-40484.230 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=46.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27013.173 E(kin)=3405.916 temperature=124.986 | | Etotal =-30419.089 grad(E)=17.657 E(BOND)=1880.681 E(ANGL)=1112.180 | | E(DIHE)=3949.366 E(IMPR)=283.664 E(VDW )=2682.595 E(ELEC)=-40393.433 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=51.763 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.337 E(kin)=18.237 temperature=0.669 | | Etotal =21.071 grad(E)=0.081 E(BOND)=24.776 E(ANGL)=11.953 | | E(DIHE)=5.489 E(IMPR)=7.267 E(VDW )=30.581 E(ELEC)=41.181 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26883.802 E(kin)=3432.918 temperature=125.977 | | Etotal =-30316.720 grad(E)=17.835 E(BOND)=1897.172 E(ANGL)=1121.759 | | E(DIHE)=3949.601 E(IMPR)=286.313 E(VDW )=2694.067 E(ELEC)=-40332.868 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=52.671 | | 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 200 steps ----------------------- | E(kin)+E(total)=224.270 E(kin)=46.288 temperature=1.699 | | Etotal =188.161 grad(E)=0.320 E(BOND)=33.630 E(ANGL)=34.127 | | E(DIHE)=6.119 E(IMPR)=10.030 E(VDW )=58.050 E(ELEC)=172.508 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.00811 -0.02443 -0.01517 ang. mom. [amu A/ps] : 8703.89754 136918.47859 137477.24186 kin. ener. [Kcal/mol] : 0.48773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-27628.724 E(kin)=2752.099 temperature=100.993 | | Etotal =-30380.823 grad(E)=17.819 E(BOND)=1896.973 E(ANGL)=1159.541 | | E(DIHE)=3946.497 E(IMPR)=290.043 E(VDW )=2749.421 E(ELEC)=-40484.230 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=46.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28369.598 E(kin)=2766.076 temperature=101.506 | | Etotal =-31135.675 grad(E)=16.012 E(BOND)=1727.390 E(ANGL)=959.716 | | E(DIHE)=3943.000 E(IMPR)=252.520 E(VDW )=2750.232 E(ELEC)=-40832.533 | | E(HARM)=0.000 E(CDIH)=14.787 E(NCS )=0.000 E(NOE )=49.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28092.990 E(kin)=2815.201 temperature=103.309 | | Etotal =-30908.190 grad(E)=16.363 E(BOND)=1771.177 E(ANGL)=992.863 | | E(DIHE)=3938.457 E(IMPR)=265.538 E(VDW )=2726.586 E(ELEC)=-40669.336 | | E(HARM)=0.000 E(CDIH)=14.282 E(NCS )=0.000 E(NOE )=52.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.429 E(kin)=48.611 temperature=1.784 | | Etotal =188.204 grad(E)=0.405 E(BOND)=35.049 E(ANGL)=46.175 | | E(DIHE)=9.471 E(IMPR)=11.143 E(VDW )=18.977 E(ELEC)=108.173 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=3.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1197590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28514.152 E(kin)=2737.797 temperature=100.468 | | Etotal =-31251.949 grad(E)=15.728 E(BOND)=1755.127 E(ANGL)=918.322 | | E(DIHE)=3943.416 E(IMPR)=245.320 E(VDW )=2953.041 E(ELEC)=-41135.553 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=54.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28460.850 E(kin)=2741.576 temperature=100.607 | | Etotal =-31202.427 grad(E)=15.866 E(BOND)=1739.753 E(ANGL)=944.907 | | E(DIHE)=3940.731 E(IMPR)=250.774 E(VDW )=2856.257 E(ELEC)=-40997.641 | | E(HARM)=0.000 E(CDIH)=13.968 E(NCS )=0.000 E(NOE )=48.824 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.558 E(kin)=20.525 temperature=0.753 | | Etotal =35.975 grad(E)=0.156 E(BOND)=24.992 E(ANGL)=16.887 | | E(DIHE)=3.907 E(IMPR)=5.546 E(VDW )=59.358 E(ELEC)=85.968 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=3.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28276.920 E(kin)=2778.388 temperature=101.958 | | Etotal =-31055.308 grad(E)=16.114 E(BOND)=1755.465 E(ANGL)=968.885 | | E(DIHE)=3939.594 E(IMPR)=258.156 E(VDW )=2791.422 E(ELEC)=-40833.488 | | E(HARM)=0.000 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=50.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=244.376 E(kin)=52.414 temperature=1.923 | | Etotal =200.003 grad(E)=0.395 E(BOND)=34.254 E(ANGL)=42.232 | | E(DIHE)=7.333 E(IMPR)=11.487 E(VDW )=78.393 E(ELEC)=191.029 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1198479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28563.793 E(kin)=2738.667 temperature=100.500 | | Etotal =-31302.460 grad(E)=15.638 E(BOND)=1749.948 E(ANGL)=928.849 | | E(DIHE)=3936.430 E(IMPR)=238.309 E(VDW )=2919.485 E(ELEC)=-41135.124 | | E(HARM)=0.000 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=44.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28543.806 E(kin)=2731.264 temperature=100.229 | | Etotal =-31275.070 grad(E)=15.761 E(BOND)=1738.093 E(ANGL)=943.301 | | E(DIHE)=3939.568 E(IMPR)=246.430 E(VDW )=2955.266 E(ELEC)=-41162.512 | | E(HARM)=0.000 E(CDIH)=13.527 E(NCS )=0.000 E(NOE )=51.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.898 E(kin)=14.577 temperature=0.535 | | Etotal =15.423 grad(E)=0.108 E(BOND)=18.279 E(ANGL)=9.983 | | E(DIHE)=4.762 E(IMPR)=7.401 E(VDW )=13.527 E(ELEC)=21.030 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28365.882 E(kin)=2762.680 temperature=101.381 | | Etotal =-31128.562 grad(E)=15.997 E(BOND)=1749.674 E(ANGL)=960.357 | | E(DIHE)=3939.585 E(IMPR)=254.247 E(VDW )=2846.036 E(ELEC)=-40943.163 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=50.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=235.954 E(kin)=48.947 temperature=1.796 | | Etotal =193.595 grad(E)=0.368 E(BOND)=30.995 E(ANGL)=36.983 | | E(DIHE)=6.588 E(IMPR)=11.695 E(VDW )=100.616 E(ELEC)=220.301 | | E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28499.726 E(kin)=2735.929 temperature=100.400 | | Etotal =-31235.655 grad(E)=15.807 E(BOND)=1753.916 E(ANGL)=967.742 | | E(DIHE)=3933.215 E(IMPR)=253.150 E(VDW )=2923.302 E(ELEC)=-41126.729 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=50.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28529.120 E(kin)=2717.253 temperature=99.714 | | Etotal =-31246.374 grad(E)=15.769 E(BOND)=1736.145 E(ANGL)=946.909 | | E(DIHE)=3933.584 E(IMPR)=245.772 E(VDW )=2919.698 E(ELEC)=-41093.087 | | E(HARM)=0.000 E(CDIH)=13.958 E(NCS )=0.000 E(NOE )=50.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.019 E(kin)=12.830 temperature=0.471 | | Etotal =26.776 grad(E)=0.096 E(BOND)=19.097 E(ANGL)=13.467 | | E(DIHE)=5.547 E(IMPR)=5.989 E(VDW )=11.176 E(ELEC)=30.907 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28406.692 E(kin)=2751.324 temperature=100.965 | | Etotal =-31158.015 grad(E)=15.940 E(BOND)=1746.292 E(ANGL)=956.995 | | E(DIHE)=3938.085 E(IMPR)=252.128 E(VDW )=2864.452 E(ELEC)=-40980.644 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=50.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.613 E(kin)=47.170 temperature=1.731 | | Etotal =175.758 grad(E)=0.337 E(BOND)=29.086 E(ANGL)=33.242 | | E(DIHE)=6.856 E(IMPR)=11.181 E(VDW )=92.958 E(ELEC)=202.120 | | E(HARM)=0.000 E(CDIH)=1.539 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.00355 0.01326 0.00566 ang. mom. [amu A/ps] : 68171.80980-142215.67926 36752.57156 kin. ener. [Kcal/mol] : 0.12041 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-29178.642 E(kin)=2057.013 temperature=75.486 | | Etotal =-31235.655 grad(E)=15.807 E(BOND)=1753.916 E(ANGL)=967.742 | | E(DIHE)=3933.215 E(IMPR)=253.150 E(VDW )=2923.302 E(ELEC)=-41126.729 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=50.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29952.217 E(kin)=2078.328 temperature=76.268 | | Etotal =-32030.546 grad(E)=13.713 E(BOND)=1587.110 E(ANGL)=797.929 | | E(DIHE)=3941.213 E(IMPR)=211.901 E(VDW )=2981.589 E(ELEC)=-41606.053 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=42.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29651.413 E(kin)=2138.014 temperature=78.458 | | Etotal =-31789.427 grad(E)=14.279 E(BOND)=1615.633 E(ANGL)=838.987 | | E(DIHE)=3934.538 E(IMPR)=222.881 E(VDW )=2900.853 E(ELEC)=-41365.414 | | E(HARM)=0.000 E(CDIH)=12.641 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.574 E(kin)=45.955 temperature=1.686 | | Etotal =203.803 grad(E)=0.443 E(BOND)=32.760 E(ANGL)=34.241 | | E(DIHE)=4.696 E(IMPR)=10.498 E(VDW )=30.929 E(ELEC)=164.707 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30059.664 E(kin)=2053.147 temperature=75.344 | | Etotal =-32112.812 grad(E)=13.498 E(BOND)=1584.479 E(ANGL)=767.637 | | E(DIHE)=3937.118 E(IMPR)=215.934 E(VDW )=3119.733 E(ELEC)=-41801.472 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=49.560 | | 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)=-30010.383 E(kin)=2055.996 temperature=75.448 | | Etotal =-32066.379 grad(E)=13.704 E(BOND)=1585.367 E(ANGL)=800.598 | | E(DIHE)=3940.561 E(IMPR)=211.035 E(VDW )=3084.401 E(ELEC)=-41750.185 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=49.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.824 E(kin)=14.390 temperature=0.528 | | Etotal =33.207 grad(E)=0.178 E(BOND)=19.737 E(ANGL)=14.932 | | E(DIHE)=2.608 E(IMPR)=5.120 E(VDW )=45.151 E(ELEC)=68.594 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=2.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29830.898 E(kin)=2097.005 temperature=76.953 | | Etotal =-31927.903 grad(E)=13.992 E(BOND)=1600.500 E(ANGL)=819.792 | | E(DIHE)=3937.549 E(IMPR)=216.958 E(VDW )=2992.627 E(ELEC)=-41557.800 | | E(HARM)=0.000 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=50.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.283 E(kin)=53.303 temperature=1.956 | | Etotal =201.233 grad(E)=0.444 E(BOND)=30.990 E(ANGL)=32.652 | | E(DIHE)=4.847 E(IMPR)=10.163 E(VDW )=99.599 E(ELEC)=230.063 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=3.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1206106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30062.520 E(kin)=2033.054 temperature=74.607 | | Etotal =-32095.574 grad(E)=13.579 E(BOND)=1577.409 E(ANGL)=797.299 | | E(DIHE)=3924.938 E(IMPR)=220.258 E(VDW )=3090.381 E(ELEC)=-41768.874 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=51.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30069.676 E(kin)=2043.655 temperature=74.996 | | Etotal =-32113.331 grad(E)=13.603 E(BOND)=1581.434 E(ANGL)=789.916 | | E(DIHE)=3931.493 E(IMPR)=213.371 E(VDW )=3097.328 E(ELEC)=-41787.314 | | E(HARM)=0.000 E(CDIH)=11.926 E(NCS )=0.000 E(NOE )=48.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.535 E(kin)=14.660 temperature=0.538 | | Etotal =14.774 grad(E)=0.102 E(BOND)=20.235 E(ANGL)=11.228 | | E(DIHE)=4.081 E(IMPR)=4.798 E(VDW )=15.165 E(ELEC)=24.013 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=2.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29910.491 E(kin)=2079.222 temperature=76.301 | | Etotal =-31989.712 grad(E)=13.862 E(BOND)=1594.144 E(ANGL)=809.834 | | E(DIHE)=3935.531 E(IMPR)=215.763 E(VDW )=3027.527 E(ELEC)=-41634.304 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=49.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=231.184 E(kin)=50.973 temperature=1.871 | | Etotal =186.306 grad(E)=0.410 E(BOND)=29.283 E(ANGL)=30.840 | | E(DIHE)=5.419 E(IMPR)=8.910 E(VDW )=95.530 E(ELEC)=217.219 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30081.732 E(kin)=2040.274 temperature=74.871 | | Etotal =-32122.006 grad(E)=13.686 E(BOND)=1619.419 E(ANGL)=820.851 | | E(DIHE)=3908.947 E(IMPR)=210.415 E(VDW )=3027.658 E(ELEC)=-41772.046 | | E(HARM)=0.000 E(CDIH)=11.730 E(NCS )=0.000 E(NOE )=51.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30062.147 E(kin)=2046.896 temperature=75.114 | | Etotal =-32109.044 grad(E)=13.600 E(BOND)=1577.871 E(ANGL)=803.189 | | E(DIHE)=3914.726 E(IMPR)=211.527 E(VDW )=3067.814 E(ELEC)=-41748.511 | | E(HARM)=0.000 E(CDIH)=12.252 E(NCS )=0.000 E(NOE )=52.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.581 E(kin)=11.240 temperature=0.412 | | Etotal =18.528 grad(E)=0.093 E(BOND)=16.268 E(ANGL)=12.215 | | E(DIHE)=6.124 E(IMPR)=4.389 E(VDW )=20.713 E(ELEC)=19.335 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=3.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29948.405 E(kin)=2071.140 temperature=76.004 | | Etotal =-32019.545 grad(E)=13.797 E(BOND)=1590.076 E(ANGL)=808.172 | | E(DIHE)=3930.329 E(IMPR)=214.704 E(VDW )=3037.599 E(ELEC)=-41662.856 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=50.188 | | 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 200 steps ----------------------- | E(kin)+E(total)=210.815 E(kin)=46.650 temperature=1.712 | | Etotal =169.671 grad(E)=0.376 E(BOND)=27.549 E(ANGL)=27.548 | | E(DIHE)=10.609 E(IMPR)=8.230 E(VDW )=85.183 E(ELEC)=194.749 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=3.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : -0.00162 0.00162 0.01075 ang. mom. [amu A/ps] : 196928.47691 2910.90155 77143.52002 kin. ener. [Kcal/mol] : 0.06597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-30738.862 E(kin)=1383.144 temperature=50.757 | | Etotal =-32122.006 grad(E)=13.686 E(BOND)=1619.419 E(ANGL)=820.851 | | E(DIHE)=3908.947 E(IMPR)=210.415 E(VDW )=3027.658 E(ELEC)=-41772.046 | | E(HARM)=0.000 E(CDIH)=11.730 E(NCS )=0.000 E(NOE )=51.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31454.491 E(kin)=1390.579 temperature=51.030 | | Etotal =-32845.070 grad(E)=11.323 E(BOND)=1465.707 E(ANGL)=674.302 | | E(DIHE)=3904.809 E(IMPR)=186.520 E(VDW )=3094.376 E(ELEC)=-42227.191 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=46.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31195.083 E(kin)=1449.414 temperature=53.189 | | Etotal =-32644.497 grad(E)=11.812 E(BOND)=1452.092 E(ANGL)=699.118 | | E(DIHE)=3905.682 E(IMPR)=189.087 E(VDW )=3012.741 E(ELEC)=-41964.022 | | E(HARM)=0.000 E(CDIH)=11.746 E(NCS )=0.000 E(NOE )=49.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=216.921 E(kin)=49.723 temperature=1.825 | | Etotal =177.602 grad(E)=0.512 E(BOND)=29.031 E(ANGL)=31.470 | | E(DIHE)=4.110 E(IMPR)=5.813 E(VDW )=41.487 E(ELEC)=147.069 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=3.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1211531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31565.397 E(kin)=1373.197 temperature=50.392 | | Etotal =-32938.594 grad(E)=11.007 E(BOND)=1459.056 E(ANGL)=636.286 | | E(DIHE)=3908.203 E(IMPR)=188.508 E(VDW )=3243.761 E(ELEC)=-42431.753 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=47.454 | | 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)=-31515.988 E(kin)=1375.360 temperature=50.471 | | Etotal =-32891.348 grad(E)=11.200 E(BOND)=1431.156 E(ANGL)=666.961 | | E(DIHE)=3905.673 E(IMPR)=183.241 E(VDW )=3202.571 E(ELEC)=-42338.631 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=47.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.481 E(kin)=15.980 temperature=0.586 | | Etotal =33.772 grad(E)=0.209 E(BOND)=25.296 E(ANGL)=13.840 | | E(DIHE)=2.814 E(IMPR)=4.238 E(VDW )=42.335 E(ELEC)=71.666 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=0.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31355.535 E(kin)=1412.387 temperature=51.830 | | Etotal =-32767.923 grad(E)=11.506 E(BOND)=1441.624 E(ANGL)=683.040 | | E(DIHE)=3905.678 E(IMPR)=186.164 E(VDW )=3107.656 E(ELEC)=-42151.326 | | E(HARM)=0.000 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=48.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.087 E(kin)=52.296 temperature=1.919 | | Etotal =177.694 grad(E)=0.496 E(BOND)=29.170 E(ANGL)=29.146 | | E(DIHE)=3.522 E(IMPR)=5.867 E(VDW )=103.758 E(ELEC)=220.149 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31552.427 E(kin)=1385.409 temperature=50.840 | | Etotal =-32937.836 grad(E)=10.987 E(BOND)=1426.000 E(ANGL)=649.348 | | E(DIHE)=3922.634 E(IMPR)=181.515 E(VDW )=3207.158 E(ELEC)=-42378.639 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=44.667 | | 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)=-31568.541 E(kin)=1361.198 temperature=49.952 | | Etotal =-32929.739 grad(E)=11.096 E(BOND)=1428.617 E(ANGL)=663.161 | | E(DIHE)=3915.066 E(IMPR)=181.536 E(VDW )=3255.711 E(ELEC)=-42431.082 | | E(HARM)=0.000 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=47.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.017 E(kin)=13.418 temperature=0.492 | | Etotal =16.793 grad(E)=0.129 E(BOND)=20.789 E(ANGL)=9.983 | | E(DIHE)=6.080 E(IMPR)=3.408 E(VDW )=21.022 E(ELEC)=31.522 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=1.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31426.537 E(kin)=1395.324 temperature=51.204 | | Etotal =-32821.861 grad(E)=11.369 E(BOND)=1437.288 E(ANGL)=676.413 | | E(DIHE)=3908.807 E(IMPR)=184.621 E(VDW )=3157.008 E(ELEC)=-42244.578 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=47.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.073 E(kin)=49.654 temperature=1.822 | | Etotal =164.204 grad(E)=0.455 E(BOND)=27.367 E(ANGL)=26.217 | | E(DIHE)=6.339 E(IMPR)=5.619 E(VDW )=110.433 E(ELEC)=223.682 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=2.184 | | 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 1213264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31519.977 E(kin)=1339.451 temperature=49.154 | | Etotal =-32859.428 grad(E)=11.400 E(BOND)=1457.284 E(ANGL)=692.573 | | E(DIHE)=3911.875 E(IMPR)=185.771 E(VDW )=3165.547 E(ELEC)=-42329.846 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=45.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31544.779 E(kin)=1357.999 temperature=49.834 | | Etotal =-32902.778 grad(E)=11.146 E(BOND)=1424.358 E(ANGL)=664.185 | | E(DIHE)=3918.946 E(IMPR)=179.452 E(VDW )=3165.995 E(ELEC)=-42314.835 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=48.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.321 E(kin)=10.395 temperature=0.381 | | Etotal =19.327 grad(E)=0.105 E(BOND)=22.206 E(ANGL)=10.805 | | E(DIHE)=4.642 E(IMPR)=3.477 E(VDW )=9.372 E(ELEC)=34.296 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.623 | | 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)=-31456.098 E(kin)=1385.993 temperature=50.861 | | Etotal =-32842.090 grad(E)=11.313 E(BOND)=1434.056 E(ANGL)=673.356 | | E(DIHE)=3911.342 E(IMPR)=183.329 E(VDW )=3159.254 E(ELEC)=-42262.142 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=47.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.466 E(kin)=46.232 temperature=1.697 | | Etotal =146.776 grad(E)=0.409 E(BOND)=26.764 E(ANGL)=23.932 | | E(DIHE)=7.403 E(IMPR)=5.632 E(VDW )=95.832 E(ELEC)=196.837 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.623 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 velocity [A/ps] : 0.00655 -0.00446 -0.00364 ang. mom. [amu A/ps] : -82039.15152-100211.33018 -59585.78682 kin. ener. [Kcal/mol] : 0.04153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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)=-32182.172 E(kin)=677.256 temperature=24.853 | | Etotal =-32859.428 grad(E)=11.400 E(BOND)=1457.284 E(ANGL)=692.573 | | E(DIHE)=3911.875 E(IMPR)=185.771 E(VDW )=3165.547 E(ELEC)=-42329.846 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=45.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32925.431 E(kin)=708.429 temperature=25.997 | | Etotal =-33633.860 grad(E)=7.863 E(BOND)=1284.233 E(ANGL)=527.006 | | E(DIHE)=3910.533 E(IMPR)=148.060 E(VDW )=3238.901 E(ELEC)=-42792.407 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=39.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32657.920 E(kin)=771.984 temperature=28.329 | | Etotal =-33429.904 grad(E)=8.589 E(BOND)=1291.844 E(ANGL)=552.442 | | E(DIHE)=3909.188 E(IMPR)=159.938 E(VDW )=3155.554 E(ELEC)=-42553.559 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=44.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.301 E(kin)=53.190 temperature=1.952 | | Etotal =185.897 grad(E)=0.744 E(BOND)=33.658 E(ANGL)=31.684 | | E(DIHE)=1.770 E(IMPR)=8.132 E(VDW )=35.760 E(ELEC)=149.007 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=3.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33023.267 E(kin)=690.056 temperature=25.323 | | Etotal =-33713.324 grad(E)=7.420 E(BOND)=1294.302 E(ANGL)=501.680 | | E(DIHE)=3908.311 E(IMPR)=145.374 E(VDW )=3301.341 E(ELEC)=-42916.904 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=43.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32982.836 E(kin)=692.499 temperature=25.412 | | Etotal =-33675.335 grad(E)=7.741 E(BOND)=1266.371 E(ANGL)=517.102 | | E(DIHE)=3909.714 E(IMPR)=151.259 E(VDW )=3296.779 E(ELEC)=-42871.909 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=45.362 | | 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)=28.543 E(kin)=14.791 temperature=0.543 | | Etotal =29.642 grad(E)=0.284 E(BOND)=20.952 E(ANGL)=11.905 | | E(DIHE)=2.318 E(IMPR)=3.413 E(VDW )=17.472 E(ELEC)=39.265 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=1.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32820.378 E(kin)=732.241 temperature=26.871 | | Etotal =-33552.619 grad(E)=8.165 E(BOND)=1279.107 E(ANGL)=534.772 | | E(DIHE)=3909.451 E(IMPR)=155.598 E(VDW )=3226.167 E(ELEC)=-42712.734 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=44.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.419 E(kin)=55.709 temperature=2.044 | | Etotal =181.045 grad(E)=0.705 E(BOND)=30.792 E(ANGL)=29.749 | | E(DIHE)=2.079 E(IMPR)=7.598 E(VDW )=76.014 E(ELEC)=192.897 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33012.891 E(kin)=690.400 temperature=25.335 | | Etotal =-33703.291 grad(E)=7.539 E(BOND)=1277.975 E(ANGL)=506.090 | | E(DIHE)=3902.091 E(IMPR)=151.818 E(VDW )=3308.659 E(ELEC)=-42904.499 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=45.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33019.915 E(kin)=680.175 temperature=24.960 | | Etotal =-33700.090 grad(E)=7.644 E(BOND)=1259.530 E(ANGL)=513.646 | | E(DIHE)=3905.559 E(IMPR)=150.524 E(VDW )=3310.647 E(ELEC)=-42892.943 | | E(HARM)=0.000 E(CDIH)=9.638 E(NCS )=0.000 E(NOE )=43.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.973 E(kin)=9.535 temperature=0.350 | | Etotal =10.842 grad(E)=0.167 E(BOND)=19.641 E(ANGL)=6.487 | | E(DIHE)=2.231 E(IMPR)=3.074 E(VDW )=8.539 E(ELEC)=17.327 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=1.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32886.891 E(kin)=714.886 temperature=26.234 | | Etotal =-33601.776 grad(E)=7.991 E(BOND)=1272.581 E(ANGL)=527.730 | | E(DIHE)=3908.154 E(IMPR)=153.907 E(VDW )=3254.327 E(ELEC)=-42772.804 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=44.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.630 E(kin)=51.978 temperature=1.907 | | Etotal =163.473 grad(E)=0.633 E(BOND)=29.083 E(ANGL)=26.518 | | E(DIHE)=2.812 E(IMPR)=6.881 E(VDW )=73.908 E(ELEC)=179.229 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=2.405 | | 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 1216554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32967.114 E(kin)=669.799 temperature=24.579 | | Etotal =-33636.913 grad(E)=7.997 E(BOND)=1287.267 E(ANGL)=531.556 | | E(DIHE)=3904.343 E(IMPR)=146.993 E(VDW )=3279.127 E(ELEC)=-42840.698 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=43.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32993.424 E(kin)=675.566 temperature=24.791 | | Etotal =-33668.990 grad(E)=7.718 E(BOND)=1258.952 E(ANGL)=519.880 | | E(DIHE)=3902.799 E(IMPR)=147.659 E(VDW )=3274.898 E(ELEC)=-42828.021 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=45.010 | | 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)=15.260 E(kin)=6.459 temperature=0.237 | | Etotal =17.399 grad(E)=0.113 E(BOND)=19.239 E(ANGL)=6.170 | | E(DIHE)=2.591 E(IMPR)=2.239 E(VDW )=19.861 E(ELEC)=32.286 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32913.524 E(kin)=705.056 temperature=25.873 | | Etotal =-33618.580 grad(E)=7.923 E(BOND)=1269.174 E(ANGL)=525.767 | | E(DIHE)=3906.815 E(IMPR)=152.345 E(VDW )=3259.470 E(ELEC)=-42786.608 | | E(HARM)=0.000 E(CDIH)=9.923 E(NCS )=0.000 E(NOE )=44.535 | | E(COUP)=0.000 E(CARB)=0.000 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)=187.469 E(kin)=48.235 temperature=1.770 | | Etotal =144.794 grad(E)=0.564 E(BOND)=27.600 E(ANGL)=23.420 | | E(DIHE)=3.603 E(IMPR)=6.640 E(VDW )=65.382 E(ELEC)=157.875 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55216 -0.15296 -10.15908 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= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-33636.913 grad(E)=7.997 E(BOND)=1287.267 E(ANGL)=531.556 | | E(DIHE)=3904.343 E(IMPR)=146.993 E(VDW )=3279.127 E(ELEC)=-42840.698 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=43.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-33644.832 grad(E)=7.841 E(BOND)=1283.460 E(ANGL)=528.119 | | E(DIHE)=3904.312 E(IMPR)=146.372 E(VDW )=3279.056 E(ELEC)=-42840.615 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=43.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-33709.085 grad(E)=6.497 E(BOND)=1251.805 E(ANGL)=500.557 | | E(DIHE)=3904.062 E(IMPR)=141.726 E(VDW )=3278.472 E(ELEC)=-42839.871 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=43.895 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-33841.998 grad(E)=4.488 E(BOND)=1166.554 E(ANGL)=451.885 | | E(DIHE)=3903.620 E(IMPR)=142.113 E(VDW )=3276.971 E(ELEC)=-42836.493 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=43.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33872.737 grad(E)=6.842 E(BOND)=1126.210 E(ANGL)=442.670 | | E(DIHE)=3904.142 E(IMPR)=161.981 E(VDW )=3273.517 E(ELEC)=-42834.470 | | E(HARM)=0.000 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=43.895 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-33884.366 grad(E)=4.220 E(BOND)=1136.373 E(ANGL)=444.791 | | E(DIHE)=3903.908 E(IMPR)=137.861 E(VDW )=3274.625 E(ELEC)=-42835.166 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=43.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-33934.087 grad(E)=2.309 E(BOND)=1112.170 E(ANGL)=432.583 | | E(DIHE)=3903.755 E(IMPR)=128.419 E(VDW )=3270.688 E(ELEC)=-42834.917 | | E(HARM)=0.000 E(CDIH)=9.362 E(NCS )=0.000 E(NOE )=43.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-33940.030 grad(E)=2.750 E(BOND)=1108.661 E(ANGL)=430.046 | | E(DIHE)=3903.775 E(IMPR)=130.085 E(VDW )=3268.959 E(ELEC)=-42834.803 | | E(HARM)=0.000 E(CDIH)=9.418 E(NCS )=0.000 E(NOE )=43.830 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33956.601 grad(E)=3.488 E(BOND)=1101.171 E(ANGL)=426.220 | | E(DIHE)=3902.424 E(IMPR)=132.781 E(VDW )=3265.446 E(ELEC)=-42837.628 | | E(HARM)=0.000 E(CDIH)=9.158 E(NCS )=0.000 E(NOE )=43.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-33958.230 grad(E)=2.609 E(BOND)=1102.120 E(ANGL)=426.600 | | E(DIHE)=3902.697 E(IMPR)=128.067 E(VDW )=3266.224 E(ELEC)=-42836.976 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=43.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33978.411 grad(E)=2.238 E(BOND)=1095.285 E(ANGL)=422.799 | | E(DIHE)=3902.342 E(IMPR)=126.836 E(VDW )=3262.654 E(ELEC)=-42841.162 | | E(HARM)=0.000 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=43.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-33979.560 grad(E)=2.806 E(BOND)=1094.383 E(ANGL)=422.272 | | E(DIHE)=3902.265 E(IMPR)=129.518 E(VDW )=3261.631 E(ELEC)=-42842.426 | | E(HARM)=0.000 E(CDIH)=8.984 E(NCS )=0.000 E(NOE )=43.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34005.454 grad(E)=2.136 E(BOND)=1090.567 E(ANGL)=417.636 | | E(DIHE)=3902.851 E(IMPR)=124.844 E(VDW )=3256.334 E(ELEC)=-42850.455 | | E(HARM)=0.000 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=43.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-34006.698 grad(E)=2.609 E(BOND)=1091.067 E(ANGL)=417.282 | | E(DIHE)=3903.056 E(IMPR)=126.737 E(VDW )=3255.011 E(ELEC)=-42852.632 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=43.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-34025.124 grad(E)=2.960 E(BOND)=1091.357 E(ANGL)=413.886 | | E(DIHE)=3903.111 E(IMPR)=129.471 E(VDW )=3249.104 E(ELEC)=-42865.063 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=43.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-34026.016 grad(E)=2.392 E(BOND)=1090.500 E(ANGL)=413.968 | | E(DIHE)=3903.080 E(IMPR)=126.290 E(VDW )=3250.070 E(ELEC)=-42862.875 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=43.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34048.958 grad(E)=1.773 E(BOND)=1091.223 E(ANGL)=410.287 | | E(DIHE)=3902.148 E(IMPR)=123.640 E(VDW )=3245.565 E(ELEC)=-42874.864 | | E(HARM)=0.000 E(CDIH)=9.054 E(NCS )=0.000 E(NOE )=43.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-34053.683 grad(E)=2.509 E(BOND)=1095.389 E(ANGL)=409.840 | | E(DIHE)=3901.631 E(IMPR)=126.759 E(VDW )=3242.782 E(ELEC)=-42883.258 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=44.110 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-34083.843 grad(E)=2.545 E(BOND)=1100.010 E(ANGL)=405.560 | | E(DIHE)=3902.345 E(IMPR)=127.734 E(VDW )=3236.841 E(ELEC)=-42909.353 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=44.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-34084.089 grad(E)=2.785 E(BOND)=1101.201 E(ANGL)=405.726 | | E(DIHE)=3902.432 E(IMPR)=129.072 E(VDW )=3236.373 E(ELEC)=-42911.920 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=44.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-34091.411 grad(E)=4.802 E(BOND)=1113.404 E(ANGL)=405.114 | | E(DIHE)=3904.627 E(IMPR)=141.276 E(VDW )=3231.856 E(ELEC)=-42940.838 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=44.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-34101.375 grad(E)=2.452 E(BOND)=1105.655 E(ANGL)=404.155 | | E(DIHE)=3903.626 E(IMPR)=127.075 E(VDW )=3233.451 E(ELEC)=-42928.396 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=44.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-34118.178 grad(E)=1.517 E(BOND)=1108.061 E(ANGL)=401.637 | | E(DIHE)=3903.532 E(IMPR)=123.582 E(VDW )=3231.504 E(ELEC)=-42939.719 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=44.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-34119.340 grad(E)=1.854 E(BOND)=1110.281 E(ANGL)=401.424 | | E(DIHE)=3903.518 E(IMPR)=124.697 E(VDW )=3230.983 E(ELEC)=-42943.570 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=44.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34128.476 grad(E)=2.072 E(BOND)=1110.714 E(ANGL)=399.738 | | E(DIHE)=3902.830 E(IMPR)=124.824 E(VDW )=3229.504 E(ELEC)=-42949.487 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=44.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-34128.589 grad(E)=1.857 E(BOND)=1110.473 E(ANGL)=399.786 | | E(DIHE)=3902.894 E(IMPR)=124.134 E(VDW )=3229.633 E(ELEC)=-42948.899 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=44.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34138.739 grad(E)=1.703 E(BOND)=1108.795 E(ANGL)=398.097 | | E(DIHE)=3902.826 E(IMPR)=123.131 E(VDW )=3228.158 E(ELEC)=-42952.986 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=44.838 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-34138.836 grad(E)=1.876 E(BOND)=1108.814 E(ANGL)=398.036 | | E(DIHE)=3902.823 E(IMPR)=123.667 E(VDW )=3228.021 E(ELEC)=-42953.426 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=44.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34152.101 grad(E)=1.574 E(BOND)=1105.605 E(ANGL)=396.579 | | E(DIHE)=3902.792 E(IMPR)=122.352 E(VDW )=3226.481 E(ELEC)=-42958.905 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=44.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34153.360 grad(E)=2.089 E(BOND)=1105.277 E(ANGL)=396.717 | | E(DIHE)=3902.813 E(IMPR)=124.105 E(VDW )=3225.992 E(ELEC)=-42961.183 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=44.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-34164.387 grad(E)=2.243 E(BOND)=1103.000 E(ANGL)=397.070 | | E(DIHE)=3902.477 E(IMPR)=126.060 E(VDW )=3224.899 E(ELEC)=-42970.673 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=44.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-34165.065 grad(E)=1.762 E(BOND)=1102.892 E(ANGL)=396.659 | | E(DIHE)=3902.529 E(IMPR)=123.869 E(VDW )=3225.025 E(ELEC)=-42968.836 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=44.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34175.580 grad(E)=1.094 E(BOND)=1100.628 E(ANGL)=396.084 | | E(DIHE)=3901.927 E(IMPR)=122.261 E(VDW )=3224.861 E(ELEC)=-42974.129 | | E(HARM)=0.000 E(CDIH)=8.579 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-34176.358 grad(E)=1.344 E(BOND)=1100.788 E(ANGL)=396.386 | | E(DIHE)=3901.736 E(IMPR)=123.035 E(VDW )=3224.897 E(ELEC)=-42976.008 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=44.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-34184.186 grad(E)=1.292 E(BOND)=1098.526 E(ANGL)=394.945 | | E(DIHE)=3901.449 E(IMPR)=122.238 E(VDW )=3225.513 E(ELEC)=-42979.444 | | E(HARM)=0.000 E(CDIH)=8.650 E(NCS )=0.000 E(NOE )=43.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-34184.485 grad(E)=1.566 E(BOND)=1098.371 E(ANGL)=394.874 | | E(DIHE)=3901.394 E(IMPR)=122.890 E(VDW )=3225.697 E(ELEC)=-42980.256 | | E(HARM)=0.000 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=43.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34190.668 grad(E)=2.183 E(BOND)=1097.571 E(ANGL)=394.063 | | E(DIHE)=3901.038 E(IMPR)=124.968 E(VDW )=3226.950 E(ELEC)=-42987.566 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=43.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-34191.044 grad(E)=1.735 E(BOND)=1097.489 E(ANGL)=394.058 | | E(DIHE)=3901.101 E(IMPR)=123.442 E(VDW )=3226.675 E(ELEC)=-42986.159 | | E(HARM)=0.000 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=43.706 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34200.369 grad(E)=1.172 E(BOND)=1097.675 E(ANGL)=393.880 | | E(DIHE)=3900.544 E(IMPR)=122.016 E(VDW )=3228.246 E(ELEC)=-42994.934 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=43.547 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-34202.389 grad(E)=1.584 E(BOND)=1099.227 E(ANGL)=394.627 | | E(DIHE)=3900.190 E(IMPR)=123.160 E(VDW )=3229.579 E(ELEC)=-43001.310 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=43.442 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-34209.265 grad(E)=2.191 E(BOND)=1102.950 E(ANGL)=395.325 | | E(DIHE)=3899.855 E(IMPR)=125.563 E(VDW )=3233.141 E(ELEC)=-43018.034 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=43.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-34209.814 grad(E)=1.689 E(BOND)=1101.827 E(ANGL)=394.970 | | E(DIHE)=3899.916 E(IMPR)=123.646 E(VDW )=3232.325 E(ELEC)=-43014.468 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=43.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34218.584 grad(E)=1.226 E(BOND)=1104.797 E(ANGL)=395.381 | | E(DIHE)=3899.668 E(IMPR)=122.708 E(VDW )=3235.650 E(ELEC)=-43028.538 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=42.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-34218.881 grad(E)=1.450 E(BOND)=1105.907 E(ANGL)=395.741 | | E(DIHE)=3899.625 E(IMPR)=123.330 E(VDW )=3236.442 E(ELEC)=-43031.639 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=42.946 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-34225.539 grad(E)=1.510 E(BOND)=1106.572 E(ANGL)=395.615 | | E(DIHE)=3898.686 E(IMPR)=123.729 E(VDW )=3239.915 E(ELEC)=-43041.510 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=42.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-34225.539 grad(E)=1.504 E(BOND)=1106.565 E(ANGL)=395.613 | | E(DIHE)=3898.689 E(IMPR)=123.713 E(VDW )=3239.902 E(ELEC)=-43041.476 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=42.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-34231.956 grad(E)=1.338 E(BOND)=1106.602 E(ANGL)=394.623 | | E(DIHE)=3898.438 E(IMPR)=122.838 E(VDW )=3243.583 E(ELEC)=-43049.329 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=42.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-34231.965 grad(E)=1.290 E(BOND)=1106.545 E(ANGL)=394.623 | | E(DIHE)=3898.445 E(IMPR)=122.737 E(VDW )=3243.449 E(ELEC)=-43049.057 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=42.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-34238.060 grad(E)=0.892 E(BOND)=1106.696 E(ANGL)=393.243 | | E(DIHE)=3898.658 E(IMPR)=121.400 E(VDW )=3246.187 E(ELEC)=-43055.448 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=42.364 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-34238.618 grad(E)=1.141 E(BOND)=1107.268 E(ANGL)=393.001 | | E(DIHE)=3898.777 E(IMPR)=121.838 E(VDW )=3247.360 E(ELEC)=-43058.043 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=42.309 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-34243.749 grad(E)=1.453 E(BOND)=1107.952 E(ANGL)=392.638 | | E(DIHE)=3898.854 E(IMPR)=122.312 E(VDW )=3250.271 E(ELEC)=-43066.737 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=42.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-34243.750 grad(E)=1.433 E(BOND)=1107.927 E(ANGL)=392.631 | | E(DIHE)=3898.853 E(IMPR)=122.266 E(VDW )=3250.230 E(ELEC)=-43066.621 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=42.183 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-34248.565 grad(E)=1.321 E(BOND)=1108.219 E(ANGL)=392.653 | | E(DIHE)=3898.940 E(IMPR)=121.943 E(VDW )=3253.060 E(ELEC)=-43074.089 | | E(HARM)=0.000 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=42.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-34248.583 grad(E)=1.241 E(BOND)=1108.149 E(ANGL)=392.614 | | E(DIHE)=3898.932 E(IMPR)=121.766 E(VDW )=3252.888 E(ELEC)=-43073.655 | | E(HARM)=0.000 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=42.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-34253.763 grad(E)=0.899 E(BOND)=1105.881 E(ANGL)=391.113 | | E(DIHE)=3899.104 E(IMPR)=121.274 E(VDW )=3254.847 E(ELEC)=-43076.546 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=42.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-34254.930 grad(E)=1.270 E(BOND)=1104.975 E(ANGL)=390.525 | | E(DIHE)=3899.265 E(IMPR)=122.123 E(VDW )=3256.406 E(ELEC)=-43078.702 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=42.002 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-34256.615 grad(E)=2.136 E(BOND)=1102.121 E(ANGL)=388.625 | | E(DIHE)=3899.635 E(IMPR)=124.619 E(VDW )=3260.329 E(ELEC)=-43082.417 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=41.982 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-34258.589 grad(E)=1.108 E(BOND)=1102.902 E(ANGL)=389.130 | | E(DIHE)=3899.466 E(IMPR)=121.682 E(VDW )=3258.615 E(ELEC)=-43080.851 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=41.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-34262.328 grad(E)=0.750 E(BOND)=1101.620 E(ANGL)=388.250 | | E(DIHE)=3899.353 E(IMPR)=120.919 E(VDW )=3260.352 E(ELEC)=-43083.399 | | E(HARM)=0.000 E(CDIH)=8.576 E(NCS )=0.000 E(NOE )=42.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-34262.831 grad(E)=0.983 E(BOND)=1101.344 E(ANGL)=388.063 | | E(DIHE)=3899.309 E(IMPR)=121.231 E(VDW )=3261.300 E(ELEC)=-43084.733 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=42.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-34266.291 grad(E)=1.002 E(BOND)=1101.808 E(ANGL)=388.525 | | E(DIHE)=3899.280 E(IMPR)=120.488 E(VDW )=3263.779 E(ELEC)=-43090.926 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=42.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-34266.294 grad(E)=1.035 E(BOND)=1101.849 E(ANGL)=388.555 | | E(DIHE)=3899.279 E(IMPR)=120.531 E(VDW )=3263.864 E(ELEC)=-43091.133 | | E(HARM)=0.000 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=42.072 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-34269.878 grad(E)=1.014 E(BOND)=1103.362 E(ANGL)=389.296 | | E(DIHE)=3899.273 E(IMPR)=119.996 E(VDW )=3266.540 E(ELEC)=-43099.132 | | E(HARM)=0.000 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=42.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-34269.882 grad(E)=1.050 E(BOND)=1103.443 E(ANGL)=389.339 | | E(DIHE)=3899.274 E(IMPR)=120.051 E(VDW )=3266.639 E(ELEC)=-43099.420 | | E(HARM)=0.000 E(CDIH)=8.650 E(NCS )=0.000 E(NOE )=42.140 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-34274.177 grad(E)=0.908 E(BOND)=1104.588 E(ANGL)=388.874 | | E(DIHE)=3899.058 E(IMPR)=119.778 E(VDW )=3269.509 E(ELEC)=-43106.783 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=42.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-34274.350 grad(E)=1.101 E(BOND)=1105.092 E(ANGL)=388.910 | | E(DIHE)=3899.013 E(IMPR)=120.177 E(VDW )=3270.242 E(ELEC)=-43108.588 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=42.236 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-34276.198 grad(E)=1.805 E(BOND)=1106.032 E(ANGL)=387.607 | | E(DIHE)=3899.006 E(IMPR)=122.480 E(VDW )=3273.897 E(ELEC)=-43116.153 | | E(HARM)=0.000 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=42.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-34277.167 grad(E)=1.063 E(BOND)=1105.434 E(ANGL)=387.911 | | E(DIHE)=3899.000 E(IMPR)=120.462 E(VDW )=3272.510 E(ELEC)=-43113.360 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=42.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-34280.527 grad(E)=0.700 E(BOND)=1105.532 E(ANGL)=386.873 | | E(DIHE)=3898.982 E(IMPR)=120.102 E(VDW )=3274.662 E(ELEC)=-43117.679 | | E(HARM)=0.000 E(CDIH)=8.593 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-34280.816 grad(E)=0.881 E(BOND)=1105.864 E(ANGL)=386.650 | | E(DIHE)=3898.981 E(IMPR)=120.459 E(VDW )=3275.535 E(ELEC)=-43119.367 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=42.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-34283.920 grad(E)=0.860 E(BOND)=1106.585 E(ANGL)=386.790 | | E(DIHE)=3898.732 E(IMPR)=120.418 E(VDW )=3277.785 E(ELEC)=-43125.288 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=42.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-34284.107 grad(E)=1.094 E(BOND)=1106.990 E(ANGL)=386.956 | | E(DIHE)=3898.661 E(IMPR)=120.843 E(VDW )=3278.510 E(ELEC)=-43127.135 | | E(HARM)=0.000 E(CDIH)=8.573 E(NCS )=0.000 E(NOE )=42.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-34286.867 grad(E)=1.065 E(BOND)=1108.434 E(ANGL)=388.219 | | E(DIHE)=3898.409 E(IMPR)=120.698 E(VDW )=3281.723 E(ELEC)=-43135.430 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=42.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-34286.940 grad(E)=0.905 E(BOND)=1108.151 E(ANGL)=387.984 | | E(DIHE)=3898.441 E(IMPR)=120.426 E(VDW )=3281.267 E(ELEC)=-43134.284 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=42.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-34289.731 grad(E)=0.624 E(BOND)=1107.867 E(ANGL)=388.192 | | E(DIHE)=3898.299 E(IMPR)=119.883 E(VDW )=3283.291 E(ELEC)=-43138.361 | | E(HARM)=0.000 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=42.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-34290.415 grad(E)=0.857 E(BOND)=1108.076 E(ANGL)=388.645 | | E(DIHE)=3898.204 E(IMPR)=120.162 E(VDW )=3284.956 E(ELEC)=-43141.601 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=42.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-34293.076 grad(E)=1.089 E(BOND)=1106.333 E(ANGL)=387.752 | | E(DIHE)=3898.410 E(IMPR)=120.247 E(VDW )=3288.400 E(ELEC)=-43145.446 | | E(HARM)=0.000 E(CDIH)=8.771 E(NCS )=0.000 E(NOE )=42.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-34293.136 grad(E)=0.942 E(BOND)=1106.471 E(ANGL)=387.810 | | E(DIHE)=3898.379 E(IMPR)=119.996 E(VDW )=3287.945 E(ELEC)=-43144.951 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=42.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-34295.800 grad(E)=0.885 E(BOND)=1104.811 E(ANGL)=387.088 | | E(DIHE)=3898.368 E(IMPR)=120.016 E(VDW )=3291.019 E(ELEC)=-43148.272 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=42.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-34295.801 grad(E)=0.866 E(BOND)=1104.834 E(ANGL)=387.095 | | E(DIHE)=3898.367 E(IMPR)=119.982 E(VDW )=3290.951 E(ELEC)=-43148.202 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=42.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-34298.114 grad(E)=0.900 E(BOND)=1104.305 E(ANGL)=387.189 | | E(DIHE)=3898.123 E(IMPR)=120.184 E(VDW )=3293.552 E(ELEC)=-43152.494 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=42.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-34298.116 grad(E)=0.925 E(BOND)=1104.303 E(ANGL)=387.200 | | E(DIHE)=3898.117 E(IMPR)=120.229 E(VDW )=3293.628 E(ELEC)=-43152.617 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=42.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-34300.120 grad(E)=0.884 E(BOND)=1104.846 E(ANGL)=387.722 | | E(DIHE)=3898.081 E(IMPR)=120.162 E(VDW )=3296.482 E(ELEC)=-43158.287 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=42.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-34300.157 grad(E)=0.771 E(BOND)=1104.729 E(ANGL)=387.625 | | E(DIHE)=3898.083 E(IMPR)=119.994 E(VDW )=3296.137 E(ELEC)=-43157.616 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=42.265 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-34302.217 grad(E)=0.537 E(BOND)=1105.156 E(ANGL)=387.495 | | E(DIHE)=3898.233 E(IMPR)=119.706 E(VDW )=3297.885 E(ELEC)=-43161.528 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=42.191 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-34302.758 grad(E)=0.744 E(BOND)=1105.863 E(ANGL)=387.589 | | E(DIHE)=3898.381 E(IMPR)=120.024 E(VDW )=3299.384 E(ELEC)=-43164.802 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=42.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-34305.449 grad(E)=0.788 E(BOND)=1106.239 E(ANGL)=386.916 | | E(DIHE)=3898.335 E(IMPR)=120.073 E(VDW )=3302.488 E(ELEC)=-43170.108 | | E(HARM)=0.000 E(CDIH)=8.650 E(NCS )=0.000 E(NOE )=41.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-34305.481 grad(E)=0.880 E(BOND)=1106.367 E(ANGL)=386.888 | | E(DIHE)=3898.334 E(IMPR)=120.217 E(VDW )=3302.877 E(ELEC)=-43170.754 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=41.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-34307.052 grad(E)=1.228 E(BOND)=1107.427 E(ANGL)=386.373 | | E(DIHE)=3898.265 E(IMPR)=121.032 E(VDW )=3306.563 E(ELEC)=-43177.007 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=41.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-34307.394 grad(E)=0.823 E(BOND)=1106.985 E(ANGL)=386.436 | | E(DIHE)=3898.281 E(IMPR)=120.228 E(VDW )=3305.449 E(ELEC)=-43175.152 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=41.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-34309.676 grad(E)=0.560 E(BOND)=1107.798 E(ANGL)=386.103 | | E(DIHE)=3898.236 E(IMPR)=120.072 E(VDW )=3307.865 E(ELEC)=-43179.931 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=41.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-34310.012 grad(E)=0.742 E(BOND)=1108.550 E(ANGL)=386.095 | | E(DIHE)=3898.223 E(IMPR)=120.382 E(VDW )=3309.241 E(ELEC)=-43182.589 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=41.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-34311.674 grad(E)=1.000 E(BOND)=1110.338 E(ANGL)=386.492 | | E(DIHE)=3898.150 E(IMPR)=120.918 E(VDW )=3312.320 E(ELEC)=-43189.948 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=41.458 | | E(COUP)=0.000 E(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 =-34311.755 grad(E)=0.812 E(BOND)=1109.953 E(ANGL)=386.377 | | E(DIHE)=3898.161 E(IMPR)=120.573 E(VDW )=3311.765 E(ELEC)=-43188.645 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=41.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-34313.709 grad(E)=0.646 E(BOND)=1111.067 E(ANGL)=386.798 | | E(DIHE)=3898.106 E(IMPR)=120.297 E(VDW )=3314.321 E(ELEC)=-43194.387 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=41.402 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-34313.737 grad(E)=0.726 E(BOND)=1111.283 E(ANGL)=386.893 | | E(DIHE)=3898.100 E(IMPR)=120.384 E(VDW )=3314.676 E(ELEC)=-43195.168 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=41.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-34315.458 grad(E)=0.773 E(BOND)=1110.989 E(ANGL)=386.546 | | E(DIHE)=3898.050 E(IMPR)=120.598 E(VDW )=3317.107 E(ELEC)=-43198.753 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=41.365 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-34315.471 grad(E)=0.843 E(BOND)=1110.990 E(ANGL)=386.532 | | E(DIHE)=3898.046 E(IMPR)=120.716 E(VDW )=3317.341 E(ELEC)=-43199.093 | | E(HARM)=0.000 E(CDIH)=8.634 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-34317.363 grad(E)=0.689 E(BOND)=1110.153 E(ANGL)=385.968 | | E(DIHE)=3898.010 E(IMPR)=120.719 E(VDW )=3320.155 E(ELEC)=-43202.266 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=41.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-34317.379 grad(E)=0.753 E(BOND)=1110.105 E(ANGL)=385.937 | | E(DIHE)=3898.008 E(IMPR)=120.823 E(VDW )=3320.442 E(ELEC)=-43202.583 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=41.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-34319.447 grad(E)=0.536 E(BOND)=1109.352 E(ANGL)=385.699 | | E(DIHE)=3898.017 E(IMPR)=120.334 E(VDW )=3323.068 E(ELEC)=-43205.853 | | E(HARM)=0.000 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=41.400 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-34319.753 grad(E)=0.722 E(BOND)=1109.147 E(ANGL)=385.716 | | E(DIHE)=3898.031 E(IMPR)=120.496 E(VDW )=3324.565 E(ELEC)=-43207.678 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=41.420 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-34321.408 grad(E)=1.015 E(BOND)=1109.115 E(ANGL)=386.448 | | E(DIHE)=3897.894 E(IMPR)=120.825 E(VDW )=3328.517 E(ELEC)=-43214.335 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=41.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-34321.513 grad(E)=0.803 E(BOND)=1109.029 E(ANGL)=386.240 | | E(DIHE)=3897.919 E(IMPR)=120.506 E(VDW )=3327.731 E(ELEC)=-43213.031 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=41.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-34323.200 grad(E)=0.659 E(BOND)=1109.360 E(ANGL)=386.997 | | E(DIHE)=3897.668 E(IMPR)=120.493 E(VDW )=3330.856 E(ELEC)=-43218.726 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=41.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-34323.203 grad(E)=0.632 E(BOND)=1109.331 E(ANGL)=386.957 | | E(DIHE)=3897.678 E(IMPR)=120.452 E(VDW )=3330.730 E(ELEC)=-43218.499 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=41.561 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-34324.742 grad(E)=0.466 E(BOND)=1108.867 E(ANGL)=386.632 | | E(DIHE)=3897.612 E(IMPR)=120.402 E(VDW )=3332.556 E(ELEC)=-43220.849 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=41.592 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-34325.153 grad(E)=0.672 E(BOND)=1108.757 E(ANGL)=386.549 | | E(DIHE)=3897.565 E(IMPR)=120.720 E(VDW )=3334.122 E(ELEC)=-43222.827 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=41.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-34326.289 grad(E)=1.074 E(BOND)=1108.335 E(ANGL)=385.538 | | E(DIHE)=3897.342 E(IMPR)=121.387 E(VDW )=3337.564 E(ELEC)=-43226.449 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=41.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-34326.527 grad(E)=0.732 E(BOND)=1108.365 E(ANGL)=385.772 | | E(DIHE)=3897.404 E(IMPR)=120.796 E(VDW )=3336.542 E(ELEC)=-43225.388 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=41.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-34328.165 grad(E)=0.598 E(BOND)=1108.515 E(ANGL)=384.958 | | E(DIHE)=3897.204 E(IMPR)=120.755 E(VDW )=3338.914 E(ELEC)=-43228.630 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=41.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-34328.228 grad(E)=0.718 E(BOND)=1108.635 E(ANGL)=384.820 | | E(DIHE)=3897.158 E(IMPR)=120.917 E(VDW )=3339.483 E(ELEC)=-43229.394 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=41.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-34329.573 grad(E)=0.849 E(BOND)=1109.918 E(ANGL)=384.585 | | E(DIHE)=3897.125 E(IMPR)=121.229 E(VDW )=3342.242 E(ELEC)=-43234.893 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=41.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-34329.620 grad(E)=0.709 E(BOND)=1109.676 E(ANGL)=384.591 | | E(DIHE)=3897.128 E(IMPR)=121.010 E(VDW )=3341.812 E(ELEC)=-43234.046 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=41.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-34331.245 grad(E)=0.542 E(BOND)=1111.043 E(ANGL)=384.872 | | E(DIHE)=3897.234 E(IMPR)=120.951 E(VDW )=3343.868 E(ELEC)=-43239.314 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=41.624 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-34331.316 grad(E)=0.655 E(BOND)=1111.477 E(ANGL)=385.002 | | E(DIHE)=3897.265 E(IMPR)=121.123 E(VDW )=3344.402 E(ELEC)=-43240.658 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=41.621 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-34333.076 grad(E)=0.532 E(BOND)=1112.360 E(ANGL)=385.248 | | E(DIHE)=3897.310 E(IMPR)=120.825 E(VDW )=3346.381 E(ELEC)=-43245.134 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=41.594 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-34333.161 grad(E)=0.653 E(BOND)=1112.706 E(ANGL)=385.382 | | E(DIHE)=3897.328 E(IMPR)=120.946 E(VDW )=3346.931 E(ELEC)=-43246.352 | | E(HARM)=0.000 E(CDIH)=8.311 E(NCS )=0.000 E(NOE )=41.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-34334.426 grad(E)=1.002 E(BOND)=1112.717 E(ANGL)=385.039 | | E(DIHE)=3897.363 E(IMPR)=121.310 E(VDW )=3349.355 E(ELEC)=-43250.128 | | E(HARM)=0.000 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=41.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-34334.561 grad(E)=0.750 E(BOND)=1112.627 E(ANGL)=385.059 | | E(DIHE)=3897.353 E(IMPR)=120.957 E(VDW )=3348.774 E(ELEC)=-43249.239 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=41.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-34336.078 grad(E)=0.554 E(BOND)=1112.480 E(ANGL)=384.701 | | E(DIHE)=3897.286 E(IMPR)=120.752 E(VDW )=3350.686 E(ELEC)=-43251.966 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=41.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-34336.089 grad(E)=0.601 E(BOND)=1112.497 E(ANGL)=384.688 | | E(DIHE)=3897.281 E(IMPR)=120.805 E(VDW )=3350.864 E(ELEC)=-43252.215 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=41.561 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-34337.580 grad(E)=0.438 E(BOND)=1112.444 E(ANGL)=384.789 | | E(DIHE)=3897.211 E(IMPR)=120.755 E(VDW )=3352.200 E(ELEC)=-43254.942 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=41.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-34338.123 grad(E)=0.639 E(BOND)=1112.756 E(ANGL)=385.148 | | E(DIHE)=3897.147 E(IMPR)=121.057 E(VDW )=3353.654 E(ELEC)=-43257.838 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=41.571 | | 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= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-34338.937 grad(E)=1.214 E(BOND)=1113.061 E(ANGL)=385.928 | | E(DIHE)=3897.176 E(IMPR)=121.897 E(VDW )=3356.409 E(ELEC)=-43263.473 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=41.592 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-34339.394 grad(E)=0.720 E(BOND)=1112.822 E(ANGL)=385.551 | | E(DIHE)=3897.161 E(IMPR)=121.055 E(VDW )=3355.364 E(ELEC)=-43261.367 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=41.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-34340.883 grad(E)=0.554 E(BOND)=1112.476 E(ANGL)=385.714 | | E(DIHE)=3897.169 E(IMPR)=120.825 E(VDW )=3357.081 E(ELEC)=-43264.262 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=41.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-34340.928 grad(E)=0.651 E(BOND)=1112.473 E(ANGL)=385.791 | | E(DIHE)=3897.172 E(IMPR)=120.915 E(VDW )=3357.441 E(ELEC)=-43264.856 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=41.601 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-34342.068 grad(E)=0.723 E(BOND)=1111.532 E(ANGL)=385.711 | | E(DIHE)=3897.174 E(IMPR)=120.919 E(VDW )=3359.200 E(ELEC)=-43266.735 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=41.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-34342.077 grad(E)=0.661 E(BOND)=1111.592 E(ANGL)=385.706 | | E(DIHE)=3897.173 E(IMPR)=120.847 E(VDW )=3359.052 E(ELEC)=-43266.580 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=41.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-34343.424 grad(E)=0.478 E(BOND)=1110.712 E(ANGL)=385.589 | | E(DIHE)=3897.213 E(IMPR)=120.615 E(VDW )=3360.691 E(ELEC)=-43268.275 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=41.610 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-34343.465 grad(E)=0.560 E(BOND)=1110.592 E(ANGL)=385.603 | | E(DIHE)=3897.224 E(IMPR)=120.692 E(VDW )=3361.035 E(ELEC)=-43268.625 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=41.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-34344.813 grad(E)=0.427 E(BOND)=1110.763 E(ANGL)=385.804 | | E(DIHE)=3897.241 E(IMPR)=120.462 E(VDW )=3362.530 E(ELEC)=-43271.569 | | E(HARM)=0.000 E(CDIH)=8.357 E(NCS )=0.000 E(NOE )=41.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-34345.001 grad(E)=0.584 E(BOND)=1111.010 E(ANGL)=386.011 | | E(DIHE)=3897.256 E(IMPR)=120.593 E(VDW )=3363.345 E(ELEC)=-43273.147 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=41.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-34346.162 grad(E)=0.864 E(BOND)=1112.425 E(ANGL)=386.544 | | E(DIHE)=3897.165 E(IMPR)=120.774 E(VDW )=3365.652 E(ELEC)=-43278.732 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=41.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-34346.236 grad(E)=0.684 E(BOND)=1112.081 E(ANGL)=386.398 | | E(DIHE)=3897.181 E(IMPR)=120.555 E(VDW )=3365.193 E(ELEC)=-43277.636 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=41.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-34347.497 grad(E)=0.569 E(BOND)=1113.120 E(ANGL)=386.455 | | E(DIHE)=3897.099 E(IMPR)=120.324 E(VDW )=3367.098 E(ELEC)=-43281.636 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=41.560 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-34347.498 grad(E)=0.581 E(BOND)=1113.150 E(ANGL)=386.460 | | E(DIHE)=3897.097 E(IMPR)=120.335 E(VDW )=3367.142 E(ELEC)=-43281.727 | | E(HARM)=0.000 E(CDIH)=8.485 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-34348.740 grad(E)=0.454 E(BOND)=1113.224 E(ANGL)=386.008 | | E(DIHE)=3897.110 E(IMPR)=120.181 E(VDW )=3368.562 E(ELEC)=-43283.788 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=41.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-34348.932 grad(E)=0.632 E(BOND)=1113.408 E(ANGL)=385.842 | | E(DIHE)=3897.122 E(IMPR)=120.353 E(VDW )=3369.393 E(ELEC)=-43284.974 | | E(HARM)=0.000 E(CDIH)=8.409 E(NCS )=0.000 E(NOE )=41.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-34349.867 grad(E)=0.850 E(BOND)=1113.812 E(ANGL)=385.364 | | E(DIHE)=3897.150 E(IMPR)=120.782 E(VDW )=3371.738 E(ELEC)=-43288.494 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=41.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-34349.996 grad(E)=0.609 E(BOND)=1113.643 E(ANGL)=385.446 | | E(DIHE)=3897.141 E(IMPR)=120.419 E(VDW )=3371.127 E(ELEC)=-43287.588 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=41.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-34351.227 grad(E)=0.480 E(BOND)=1114.057 E(ANGL)=385.370 | | E(DIHE)=3897.110 E(IMPR)=120.297 E(VDW )=3372.849 E(ELEC)=-43290.673 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=41.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-34351.307 grad(E)=0.605 E(BOND)=1114.279 E(ANGL)=385.400 | | E(DIHE)=3897.102 E(IMPR)=120.424 E(VDW )=3373.420 E(ELEC)=-43291.680 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=41.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-34352.023 grad(E)=0.897 E(BOND)=1115.016 E(ANGL)=385.862 | | E(DIHE)=3897.026 E(IMPR)=120.688 E(VDW )=3375.736 E(ELEC)=-43296.099 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=41.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-34352.200 grad(E)=0.593 E(BOND)=1114.723 E(ANGL)=385.677 | | E(DIHE)=3897.048 E(IMPR)=120.328 E(VDW )=3375.017 E(ELEC)=-43294.740 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=41.384 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-34353.334 grad(E)=0.401 E(BOND)=1114.689 E(ANGL)=385.759 | | E(DIHE)=3897.012 E(IMPR)=120.247 E(VDW )=3376.523 E(ELEC)=-43297.317 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=41.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-34353.462 grad(E)=0.520 E(BOND)=1114.787 E(ANGL)=385.866 | | E(DIHE)=3896.998 E(IMPR)=120.408 E(VDW )=3377.233 E(ELEC)=-43298.515 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=41.364 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-34354.583 grad(E)=0.506 E(BOND)=1113.904 E(ANGL)=385.186 | | E(DIHE)=3897.092 E(IMPR)=120.577 E(VDW )=3378.839 E(ELEC)=-43299.939 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=41.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-34354.610 grad(E)=0.590 E(BOND)=1113.786 E(ANGL)=385.092 | | E(DIHE)=3897.111 E(IMPR)=120.704 E(VDW )=3379.134 E(ELEC)=-43300.196 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=41.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-34355.459 grad(E)=0.711 E(BOND)=1113.012 E(ANGL)=384.413 | | E(DIHE)=3897.153 E(IMPR)=120.959 E(VDW )=3381.013 E(ELEC)=-43301.765 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=41.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-34355.521 grad(E)=0.552 E(BOND)=1113.126 E(ANGL)=384.519 | | E(DIHE)=3897.143 E(IMPR)=120.756 E(VDW )=3380.621 E(ELEC)=-43301.443 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=41.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-34356.553 grad(E)=0.409 E(BOND)=1112.876 E(ANGL)=384.395 | | E(DIHE)=3897.075 E(IMPR)=120.637 E(VDW )=3381.933 E(ELEC)=-43303.201 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=41.320 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-34356.639 grad(E)=0.526 E(BOND)=1112.860 E(ANGL)=384.397 | | E(DIHE)=3897.051 E(IMPR)=120.758 E(VDW )=3382.442 E(ELEC)=-43303.874 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=41.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-34357.632 grad(E)=0.582 E(BOND)=1113.399 E(ANGL)=384.637 | | E(DIHE)=3897.056 E(IMPR)=120.796 E(VDW )=3384.000 E(ELEC)=-43307.237 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=41.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-34357.632 grad(E)=0.575 E(BOND)=1113.389 E(ANGL)=384.632 | | E(DIHE)=3897.056 E(IMPR)=120.788 E(VDW )=3383.981 E(ELEC)=-43307.194 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=41.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-34358.408 grad(E)=0.656 E(BOND)=1114.081 E(ANGL)=384.713 | | E(DIHE)=3897.166 E(IMPR)=120.769 E(VDW )=3385.537 E(ELEC)=-43310.435 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=41.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-34358.447 grad(E)=0.529 E(BOND)=1113.926 E(ANGL)=384.679 | | E(DIHE)=3897.145 E(IMPR)=120.652 E(VDW )=3385.256 E(ELEC)=-43309.856 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=41.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-34359.357 grad(E)=0.419 E(BOND)=1114.116 E(ANGL)=384.417 | | E(DIHE)=3897.231 E(IMPR)=120.344 E(VDW )=3386.282 E(ELEC)=-43311.576 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=41.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-34359.462 grad(E)=0.563 E(BOND)=1114.288 E(ANGL)=384.348 | | E(DIHE)=3897.275 E(IMPR)=120.374 E(VDW )=3386.774 E(ELEC)=-43312.386 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=41.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1218886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-34360.244 grad(E)=0.637 E(BOND)=1114.599 E(ANGL)=384.062 | | E(DIHE)=3897.234 E(IMPR)=120.300 E(VDW )=3388.191 E(ELEC)=-43314.619 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=41.400 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-34360.287 grad(E)=0.508 E(BOND)=1114.508 E(ANGL)=384.094 | | E(DIHE)=3897.241 E(IMPR)=120.185 E(VDW )=3387.924 E(ELEC)=-43314.203 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=41.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-34361.252 grad(E)=0.345 E(BOND)=1114.671 E(ANGL)=384.048 | | E(DIHE)=3897.119 E(IMPR)=120.051 E(VDW )=3388.851 E(ELEC)=-43315.997 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=41.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-34361.482 grad(E)=0.470 E(BOND)=1114.977 E(ANGL)=384.120 | | E(DIHE)=3897.027 E(IMPR)=120.154 E(VDW )=3389.587 E(ELEC)=-43317.393 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=41.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-34362.352 grad(E)=0.671 E(BOND)=1115.604 E(ANGL)=384.326 | | E(DIHE)=3897.070 E(IMPR)=120.596 E(VDW )=3391.193 E(ELEC)=-43321.196 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=41.539 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-34362.372 grad(E)=0.580 E(BOND)=1115.492 E(ANGL)=384.278 | | E(DIHE)=3897.064 E(IMPR)=120.461 E(VDW )=3390.982 E(ELEC)=-43320.702 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=41.529 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-34363.176 grad(E)=0.521 E(BOND)=1116.126 E(ANGL)=384.411 | | E(DIHE)=3897.094 E(IMPR)=120.692 E(VDW )=3392.356 E(ELEC)=-43323.926 | | E(HARM)=0.000 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=41.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-34363.184 grad(E)=0.473 E(BOND)=1116.053 E(ANGL)=384.389 | | E(DIHE)=3897.091 E(IMPR)=120.623 E(VDW )=3392.233 E(ELEC)=-43323.641 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=41.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-34363.996 grad(E)=0.332 E(BOND)=1115.992 E(ANGL)=384.201 | | E(DIHE)=3897.119 E(IMPR)=120.524 E(VDW )=3392.976 E(ELEC)=-43324.879 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=41.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-34364.264 grad(E)=0.467 E(BOND)=1116.101 E(ANGL)=384.119 | | E(DIHE)=3897.154 E(IMPR)=120.659 E(VDW )=3393.721 E(ELEC)=-43326.097 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=41.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-34365.137 grad(E)=0.642 E(BOND)=1115.395 E(ANGL)=383.861 | | E(DIHE)=3897.050 E(IMPR)=120.860 E(VDW )=3394.959 E(ELEC)=-43327.340 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=41.588 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-34365.162 grad(E)=0.546 E(BOND)=1115.459 E(ANGL)=383.875 | | E(DIHE)=3897.063 E(IMPR)=120.747 E(VDW )=3394.780 E(ELEC)=-43327.164 | | E(HARM)=0.000 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=41.588 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-34365.786 grad(E)=0.666 E(BOND)=1114.923 E(ANGL)=383.882 | | E(DIHE)=3897.008 E(IMPR)=120.950 E(VDW )=3395.751 E(ELEC)=-43328.353 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=41.582 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-34365.850 grad(E)=0.494 E(BOND)=1115.011 E(ANGL)=383.858 | | E(DIHE)=3897.020 E(IMPR)=120.760 E(VDW )=3395.522 E(ELEC)=-43328.078 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=41.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-34366.601 grad(E)=0.369 E(BOND)=1114.884 E(ANGL)=384.028 | | E(DIHE)=3897.081 E(IMPR)=120.695 E(VDW )=3396.047 E(ELEC)=-43329.355 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=41.574 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-34366.698 grad(E)=0.495 E(BOND)=1114.894 E(ANGL)=384.160 | | E(DIHE)=3897.117 E(IMPR)=120.813 E(VDW )=3396.320 E(ELEC)=-43330.004 | | E(HARM)=0.000 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=41.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-34367.400 grad(E)=0.580 E(BOND)=1115.071 E(ANGL)=384.623 | | E(DIHE)=3897.193 E(IMPR)=121.049 E(VDW )=3397.027 E(ELEC)=-43332.283 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=41.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-34367.421 grad(E)=0.490 E(BOND)=1115.022 E(ANGL)=384.540 | | E(DIHE)=3897.181 E(IMPR)=120.932 E(VDW )=3396.922 E(ELEC)=-43331.950 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=41.549 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-34368.293 grad(E)=0.341 E(BOND)=1115.027 E(ANGL)=384.848 | | E(DIHE)=3897.111 E(IMPR)=120.746 E(VDW )=3397.484 E(ELEC)=-43333.381 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=41.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-34368.343 grad(E)=0.418 E(BOND)=1115.094 E(ANGL)=384.983 | | E(DIHE)=3897.094 E(IMPR)=120.784 E(VDW )=3397.659 E(ELEC)=-43333.813 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=41.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-34369.121 grad(E)=0.421 E(BOND)=1114.782 E(ANGL)=384.962 | | E(DIHE)=3896.892 E(IMPR)=120.785 E(VDW )=3398.241 E(ELEC)=-43334.644 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=41.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-34369.142 grad(E)=0.494 E(BOND)=1114.761 E(ANGL)=384.980 | | E(DIHE)=3896.856 E(IMPR)=120.846 E(VDW )=3398.353 E(ELEC)=-43334.799 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=41.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-34369.683 grad(E)=0.632 E(BOND)=1114.992 E(ANGL)=385.044 | | E(DIHE)=3896.753 E(IMPR)=120.970 E(VDW )=3399.044 E(ELEC)=-43336.385 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=41.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-34369.746 grad(E)=0.463 E(BOND)=1114.901 E(ANGL)=385.006 | | E(DIHE)=3896.777 E(IMPR)=120.808 E(VDW )=3398.874 E(ELEC)=-43336.001 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=41.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-34370.462 grad(E)=0.335 E(BOND)=1115.473 E(ANGL)=385.055 | | E(DIHE)=3896.846 E(IMPR)=120.692 E(VDW )=3399.295 E(ELEC)=-43337.738 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=41.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-34370.568 grad(E)=0.453 E(BOND)=1115.873 E(ANGL)=385.133 | | E(DIHE)=3896.890 E(IMPR)=120.774 E(VDW )=3399.536 E(ELEC)=-43338.706 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=41.537 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-34371.187 grad(E)=0.597 E(BOND)=1116.845 E(ANGL)=385.328 | | E(DIHE)=3896.922 E(IMPR)=120.928 E(VDW )=3400.186 E(ELEC)=-43341.354 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=41.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-34371.217 grad(E)=0.485 E(BOND)=1116.644 E(ANGL)=385.276 | | E(DIHE)=3896.916 E(IMPR)=120.813 E(VDW )=3400.069 E(ELEC)=-43340.887 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=41.549 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-34371.846 grad(E)=0.464 E(BOND)=1116.960 E(ANGL)=385.251 | | E(DIHE)=3896.911 E(IMPR)=121.030 E(VDW )=3400.572 E(ELEC)=-43342.532 | | E(HARM)=0.000 E(CDIH)=8.399 E(NCS )=0.000 E(NOE )=41.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-34371.846 grad(E)=0.449 E(BOND)=1116.946 E(ANGL)=385.249 | | E(DIHE)=3896.911 E(IMPR)=121.010 E(VDW )=3400.556 E(ELEC)=-43342.481 | | E(HARM)=0.000 E(CDIH)=8.399 E(NCS )=0.000 E(NOE )=41.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-34372.516 grad(E)=0.378 E(BOND)=1116.710 E(ANGL)=384.955 | | E(DIHE)=3897.005 E(IMPR)=121.043 E(VDW )=3400.966 E(ELEC)=-43343.162 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=41.577 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-34372.559 grad(E)=0.478 E(BOND)=1116.676 E(ANGL)=384.887 | | E(DIHE)=3897.037 E(IMPR)=121.151 E(VDW )=3401.102 E(ELEC)=-43343.381 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=41.582 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-34373.152 grad(E)=0.497 E(BOND)=1116.556 E(ANGL)=384.563 | | E(DIHE)=3897.213 E(IMPR)=121.041 E(VDW )=3401.641 E(ELEC)=-43344.144 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=41.601 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-34373.169 grad(E)=0.420 E(BOND)=1116.554 E(ANGL)=384.598 | | E(DIHE)=3897.187 E(IMPR)=120.990 E(VDW )=3401.562 E(ELEC)=-43344.035 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=41.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-34373.844 grad(E)=0.287 E(BOND)=1116.710 E(ANGL)=384.554 | | E(DIHE)=3897.170 E(IMPR)=120.781 E(VDW )=3401.935 E(ELEC)=-43344.974 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=41.614 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-34373.994 grad(E)=0.391 E(BOND)=1116.945 E(ANGL)=384.599 | | E(DIHE)=3897.162 E(IMPR)=120.760 E(VDW )=3402.220 E(ELEC)=-43345.668 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=41.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-34374.542 grad(E)=0.584 E(BOND)=1117.071 E(ANGL)=385.074 | | E(DIHE)=3897.061 E(IMPR)=120.773 E(VDW )=3402.645 E(ELEC)=-43347.180 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=41.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-34374.572 grad(E)=0.472 E(BOND)=1117.019 E(ANGL)=384.967 | | E(DIHE)=3897.078 E(IMPR)=120.694 E(VDW )=3402.564 E(ELEC)=-43346.903 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=41.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-34375.143 grad(E)=0.400 E(BOND)=1116.695 E(ANGL)=385.255 | | E(DIHE)=3897.053 E(IMPR)=120.504 E(VDW )=3402.906 E(ELEC)=-43347.577 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-34375.143 grad(E)=0.395 E(BOND)=1116.697 E(ANGL)=385.251 | | E(DIHE)=3897.053 E(IMPR)=120.502 E(VDW )=3402.902 E(ELEC)=-43347.569 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 305 ========== set-i-atoms 20 VAL HG11 20 VAL HG12 20 VAL HG13 set-j-atoms 114 LYS HN R= 4.288 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.258 E(NOE)= 3.329 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.349 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.269 E(NOE)= 3.630 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.430 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.210 E(NOE)= 2.206 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.695 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.235 E(NOE)= 2.770 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 4 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 4 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.299 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.149 E(NOE)= 1.114 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.490 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.150 E(NOE)= 1.128 ========== spectrum 1 restraint 305 ========== set-i-atoms 20 VAL HG11 20 VAL HG12 20 VAL HG13 set-j-atoms 114 LYS HN R= 4.288 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.258 E(NOE)= 3.329 ========== spectrum 1 restraint 541 ========== set-i-atoms 146 THR HG21 146 THR HG22 146 THR HG23 set-j-atoms 147 PHE HE1 147 PHE HE2 R= 5.056 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.349 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.269 E(NOE)= 3.630 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.921 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.526 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.156 E(NOE)= 1.215 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.430 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.210 E(NOE)= 2.206 ========== spectrum 1 restraint 914 ========== set-i-atoms 26 PHE HN set-j-atoms 27 GLN HN R= 3.805 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 1069 ========== set-i-atoms 107 ASN HD21 set-j-atoms 109 GLU HB2 R= 5.463 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.143 E(NOE)= 1.025 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.022 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.695 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.235 E(NOE)= 2.770 ========== spectrum 1 restraint 1336 ========== set-i-atoms 31 VAL HG11 31 VAL HG12 31 VAL HG13 31 VAL HG21 31 VAL HG22 31 VAL HG23 set-j-atoms 32 ILE HB R= 4.780 NOE= 0.00 (- 0.00/+ 4.66) Delta= -0.120 E(NOE)= 0.724 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.948 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.108 E(NOE)= 0.588 ========== spectrum 1 restraint 1503 ========== set-i-atoms 53 PHE HN set-j-atoms 71 VAL HG11 71 VAL HG12 71 VAL HG13 71 VAL HG21 71 VAL HG22 71 VAL HG23 R= 5.111 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 1515 ========== set-i-atoms 54 ARG HB1 54 ARG HB2 set-j-atoms 130 TRP HB1 130 TRP HB2 R= 4.595 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 1520 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 128 GLY HA1 128 GLY HA2 R= 4.553 NOE= 0.00 (- 0.00/+ 4.41) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 1577 ========== set-i-atoms 68 LYS HN set-j-atoms 68 LYS HG1 68 LYS HG2 R= 4.131 NOE= 0.00 (- 0.00/+ 4.02) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.253 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.167 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.538 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 1954 ========== set-i-atoms 151 MET HN set-j-atoms 151 MET HG1 151 MET HG2 R= 3.803 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.103 E(NOE)= 0.532 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 23 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 23 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.204721E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 17 LEU C 18 HIS N 18 HIS CA 18 HIS C Dihedral= -110.541 Energy= 0.009 C= 1.000 Equil= -128.000 Delta= -5.459 Range= 12.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.851 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.851108 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 N | 17 CA ) 1.402 1.458 -0.056 0.797 250.000 ( 17 C | 18 N ) 1.264 1.329 -0.065 1.062 250.000 ( 41 C | 42 N ) 1.258 1.329 -0.071 1.250 250.000 ( 52 C | 53 N ) 1.261 1.329 -0.068 1.155 250.000 ( 90 CA | 90 CB ) 1.597 1.540 0.057 0.817 250.000 ( 98 CA | 98 C ) 1.471 1.525 -0.054 0.734 250.000 ( 99 N | 99 CA ) 1.399 1.458 -0.059 0.864 250.000 ( 98 C | 99 N ) 1.276 1.329 -0.053 0.691 250.000 ( 129 C | 130 N ) 1.270 1.329 -0.059 0.870 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192658E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CD2 | 3 NE2 | 3 HE2 ) 119.708 125.505 -5.797 0.512 50.000 ( 3 HE2 | 3 NE2 | 3 CE1 ) 119.115 125.190 -6.074 0.562 50.000 ( 7 N | 7 CA | 7 C ) 105.823 111.140 -5.317 2.153 250.000 ( 8 N | 8 CA | 8 C ) 105.448 111.140 -5.692 2.467 250.000 ( 17 N | 17 CA | 17 C ) 105.746 111.140 -5.393 2.215 250.000 ( 20 CB | 20 CG1 | 20 HG13) 103.432 109.473 -6.041 0.556 50.000 ( 38 HH21| 38 NH2 | 38 HH22) 114.911 120.002 -5.091 0.395 50.000 ( 41 C | 42 N | 42 HN ) 114.110 119.249 -5.139 0.402 50.000 ( 54 HB2 | 54 CB | 54 CG ) 102.148 108.724 -6.576 0.659 50.000 ( 58 CZ | 58 NH1 | 58 HH11) 125.888 119.999 5.889 0.528 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.455 120.002 -5.546 0.469 50.000 ( 60 CZ | 60 OH | 60 HH ) 104.479 109.498 -5.019 0.384 50.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 118.654 125.190 -6.536 0.651 50.000 ( 97 HH21| 97 NH2 | 97 HH22) 114.217 120.002 -5.785 0.510 50.000 ( 156 N | 156 CA | 156 C ) 105.798 111.140 -5.342 2.173 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.050 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05015 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.777 180.000 5.223 0.831 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 170.674 180.000 9.326 2.649 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -167.667 180.000 -12.333 4.633 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -172.489 180.000 -7.511 1.719 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.847 180.000 5.153 0.809 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 172.890 180.000 7.110 1.540 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -167.687 180.000 -12.313 4.618 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -170.761 180.000 -9.239 2.600 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -172.309 180.000 -7.691 1.802 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.800 180.000 5.200 0.824 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -174.677 180.000 -5.323 0.863 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 172.843 180.000 7.157 1.560 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.150 180.000 6.850 1.429 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.618 180.000 5.382 0.882 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.761 180.000 5.239 0.836 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 170.220 180.000 9.780 2.914 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.467 180.000 -5.533 0.933 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 173.019 180.000 6.981 1.484 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.392 180.000 -6.608 1.330 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.176 180.000 5.824 1.033 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.862 180.000 -5.138 0.804 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -174.870 180.000 -5.130 0.802 100.000 0 ( 108 CA | 108 C | 109 N | 109 CA ) 174.293 180.000 5.707 0.992 100.000 0 ( 114 CA | 114 C | 115 N | 115 CA ) 173.876 180.000 6.124 1.142 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.190 180.000 -7.810 1.858 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) 173.431 180.000 6.569 1.314 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) -174.536 180.000 -5.464 0.910 100.000 0 ( 132 CA | 132 C | 133 N | 133 CA ) 174.588 180.000 5.412 0.892 100.000 0 ( 146 CA | 146 C | 147 N | 147 CA ) -170.360 180.000 -9.640 2.831 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) 172.111 180.000 7.889 1.896 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) -173.752 180.000 -6.248 1.189 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 174.682 180.000 5.318 0.862 100.000 0 ( 167 CA | 167 C | 168 N | 168 CA ) -171.998 180.000 -8.002 1.951 100.000 0 ( 168 CA | 168 C | 169 N | 169 CA ) -174.543 180.000 -5.457 0.907 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 173.237 180.000 6.763 1.393 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 35 RMS deviation= 1.456 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45594 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 35.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19044 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34680.680 grad(E)=2.737 E(BOND)=1116.697 E(ANGL)=195.402 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3402.902 E(ELEC)=-43347.569 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | 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 1219400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2240 ----------------------- | Etotal =-22941.562 grad(E)=58.984 E(BOND)=5626.883 E(ANGL)=6494.802 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3642.340 E(ELEC)=-42657.474 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-34680.889 grad(E)=2.742 E(BOND)=1115.207 E(ANGL)=194.207 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3402.586 E(ELEC)=-43344.777 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-34681.226 grad(E)=2.738 E(BOND)=1116.053 E(ANGL)=194.659 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3402.270 E(ELEC)=-43346.095 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-34681.411 grad(E)=2.744 E(BOND)=1117.476 E(ANGL)=195.443 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3401.822 E(ELEC)=-43348.041 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-34682.240 grad(E)=2.739 E(BOND)=1117.548 E(ANGL)=195.593 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3400.921 E(ELEC)=-43348.190 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-34682.677 grad(E)=2.745 E(BOND)=1118.141 E(ANGL)=195.894 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3399.778 E(ELEC)=-43348.378 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0015 ----------------------- | Etotal =-34682.678 grad(E)=2.804 E(BOND)=1110.790 E(ANGL)=191.325 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3397.829 E(ELEC)=-43334.510 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-34683.310 grad(E)=2.749 E(BOND)=1114.223 E(ANGL)=193.277 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3398.748 E(ELEC)=-43341.446 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-34683.680 grad(E)=2.741 E(BOND)=1117.958 E(ANGL)=196.141 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3397.910 E(ELEC)=-43347.576 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-34683.757 grad(E)=2.736 E(BOND)=1116.766 E(ANGL)=195.222 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3398.145 E(ELEC)=-43345.778 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-34683.892 grad(E)=2.736 E(BOND)=1116.788 E(ANGL)=195.316 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3397.974 E(ELEC)=-43345.858 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0036 ----------------------- | Etotal =-34684.763 grad(E)=2.742 E(BOND)=1117.174 E(ANGL)=196.240 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3396.496 E(ELEC)=-43346.560 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0033 ----------------------- | Etotal =-34685.023 grad(E)=2.760 E(BOND)=1117.819 E(ANGL)=197.217 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3395.222 E(ELEC)=-43347.170 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-34685.457 grad(E)=2.773 E(BOND)=1112.105 E(ANGL)=193.284 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3392.612 E(ELEC)=-43335.345 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-34685.787 grad(E)=2.744 E(BOND)=1114.248 E(ANGL)=194.540 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3393.597 E(ELEC)=-43340.060 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-34686.175 grad(E)=2.736 E(BOND)=1115.070 E(ANGL)=194.921 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3393.100 E(ELEC)=-43341.154 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-34686.207 grad(E)=2.736 E(BOND)=1115.474 E(ANGL)=195.083 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3392.918 E(ELEC)=-43341.569 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-34686.364 grad(E)=2.736 E(BOND)=1116.385 E(ANGL)=195.347 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3392.750 E(ELEC)=-43342.735 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0025 ----------------------- | Etotal =-34686.695 grad(E)=2.749 E(BOND)=1120.883 E(ANGL)=196.748 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3391.988 E(ELEC)=-43348.202 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-34687.228 grad(E)=2.741 E(BOND)=1120.226 E(ANGL)=194.303 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3391.019 E(ELEC)=-43344.665 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-34687.233 grad(E)=2.743 E(BOND)=1120.177 E(ANGL)=194.085 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3390.925 E(ELEC)=-43344.309 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-34687.790 grad(E)=2.739 E(BOND)=1119.157 E(ANGL)=194.278 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3390.242 E(ELEC)=-43343.355 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0013 ----------------------- | Etotal =-34688.427 grad(E)=2.740 E(BOND)=1116.953 E(ANGL)=194.917 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3388.532 E(ELEC)=-43340.718 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0018 ----------------------- | Etotal =-34687.050 grad(E)=2.823 E(BOND)=1116.959 E(ANGL)=198.918 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3387.021 E(ELEC)=-43341.836 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-34688.620 grad(E)=2.737 E(BOND)=1116.665 E(ANGL)=195.716 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3388.120 E(ELEC)=-43341.009 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-34688.760 grad(E)=2.737 E(BOND)=1114.615 E(ANGL)=194.559 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3387.744 E(ELEC)=-43337.566 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-34688.775 grad(E)=2.739 E(BOND)=1113.722 E(ANGL)=194.067 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3387.578 E(ELEC)=-43336.030 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-34689.054 grad(E)=2.737 E(BOND)=1114.013 E(ANGL)=194.521 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3387.089 E(ELEC)=-43336.564 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0017 ----------------------- | Etotal =-34689.545 grad(E)=2.747 E(BOND)=1115.520 E(ANGL)=196.466 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3385.229 E(ELEC)=-43338.648 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-34690.405 grad(E)=2.736 E(BOND)=1114.234 E(ANGL)=195.608 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3383.320 E(ELEC)=-43335.455 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-34690.417 grad(E)=2.737 E(BOND)=1114.127 E(ANGL)=195.511 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3383.085 E(ELEC)=-43335.027 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-34690.354 grad(E)=2.752 E(BOND)=1114.609 E(ANGL)=194.365 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3382.661 E(ELEC)=-43333.876 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-34690.504 grad(E)=2.736 E(BOND)=1114.310 E(ANGL)=194.929 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3382.900 E(ELEC)=-43334.531 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-34690.628 grad(E)=2.735 E(BOND)=1115.421 E(ANGL)=194.841 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3382.757 E(ELEC)=-43335.535 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0019 ----------------------- | Etotal =-34690.922 grad(E)=2.739 E(BOND)=1121.475 E(ANGL)=194.441 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3382.031 E(ELEC)=-43340.758 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0011 ----------------------- | Etotal =-34691.551 grad(E)=2.739 E(BOND)=1121.998 E(ANGL)=194.356 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3380.765 E(ELEC)=-43340.558 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-34691.764 grad(E)=2.751 E(BOND)=1122.742 E(ANGL)=194.403 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3379.535 E(ELEC)=-43340.333 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-34692.060 grad(E)=2.758 E(BOND)=1120.417 E(ANGL)=195.614 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3377.169 E(ELEC)=-43337.149 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-34692.275 grad(E)=2.740 E(BOND)=1121.224 E(ANGL)=194.949 | | E(DIHE)=3897.053 E(IMPR)=4.814 E(VDW )=3378.076 E(ELEC)=-43338.412 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | 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 | ------------------------------------------------------------------------------- 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 9142 X-PLOR> vector do (refx=x) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1219505 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 =-37809.917 grad(E)=2.373 E(BOND)=1121.224 E(ANGL)=194.949 | | E(DIHE)=779.411 E(IMPR)=4.814 E(VDW )=3378.076 E(ELEC)=-43338.412 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-37819.421 grad(E)=2.151 E(BOND)=1116.944 E(ANGL)=195.580 | | E(DIHE)=779.537 E(IMPR)=4.924 E(VDW )=3376.158 E(ELEC)=-43341.552 | | E(HARM)=0.006 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=41.560 | | 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= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-37860.294 grad(E)=2.384 E(BOND)=1105.490 E(ANGL)=212.545 | | E(DIHE)=780.858 E(IMPR)=6.246 E(VDW )=3359.763 E(ELEC)=-43369.801 | | E(HARM)=0.617 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=40.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-37905.952 grad(E)=2.071 E(BOND)=1091.262 E(ANGL)=245.859 | | E(DIHE)=781.066 E(IMPR)=9.656 E(VDW )=3343.198 E(ELEC)=-43419.579 | | E(HARM)=2.735 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=35.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-37906.287 grad(E)=1.890 E(BOND)=1089.599 E(ANGL)=242.460 | | E(DIHE)=781.038 E(IMPR)=9.325 E(VDW )=3344.389 E(ELEC)=-43415.661 | | E(HARM)=2.501 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=36.242 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-37946.388 grad(E)=1.510 E(BOND)=1080.794 E(ANGL)=250.565 | | E(DIHE)=781.976 E(IMPR)=13.172 E(VDW )=3324.384 E(ELEC)=-43438.596 | | E(HARM)=4.684 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=33.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-37954.079 grad(E)=2.163 E(BOND)=1085.625 E(ANGL)=260.949 | | E(DIHE)=782.749 E(IMPR)=16.431 E(VDW )=3312.067 E(ELEC)=-43454.115 | | E(HARM)=6.802 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-37973.708 grad(E)=2.617 E(BOND)=1101.154 E(ANGL)=287.021 | | E(DIHE)=783.875 E(IMPR)=27.288 E(VDW )=3280.296 E(ELEC)=-43501.816 | | E(HARM)=14.333 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=26.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-37984.368 grad(E)=1.493 E(BOND)=1083.597 E(ANGL)=274.249 | | E(DIHE)=783.385 E(IMPR)=22.832 E(VDW )=3291.316 E(ELEC)=-43484.154 | | E(HARM)=11.093 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=28.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-38004.764 grad(E)=1.157 E(BOND)=1082.968 E(ANGL)=271.259 | | E(DIHE)=783.686 E(IMPR)=25.685 E(VDW )=3284.055 E(ELEC)=-43495.538 | | E(HARM)=13.152 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=27.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-38008.758 grad(E)=1.635 E(BOND)=1088.336 E(ANGL)=271.389 | | E(DIHE)=783.926 E(IMPR)=27.805 E(VDW )=3279.433 E(ELEC)=-43503.295 | | E(HARM)=14.794 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=26.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-38026.722 grad(E)=1.704 E(BOND)=1094.190 E(ANGL)=271.849 | | E(DIHE)=784.997 E(IMPR)=33.322 E(VDW )=3272.380 E(ELEC)=-43530.223 | | E(HARM)=19.473 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=24.320 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-38028.025 grad(E)=1.316 E(BOND)=1089.881 E(ANGL)=270.570 | | E(DIHE)=784.760 E(IMPR)=32.107 E(VDW )=3273.695 E(ELEC)=-43524.653 | | E(HARM)=18.389 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=24.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-38044.652 grad(E)=1.088 E(BOND)=1087.066 E(ANGL)=271.728 | | E(DIHE)=785.050 E(IMPR)=34.954 E(VDW )=3272.788 E(ELEC)=-43543.492 | | E(HARM)=21.171 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=23.811 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-38046.687 grad(E)=1.478 E(BOND)=1089.426 E(ANGL)=273.565 | | E(DIHE)=785.216 E(IMPR)=36.453 E(VDW )=3272.541 E(ELEC)=-43552.786 | | E(HARM)=22.716 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=23.411 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-38063.553 grad(E)=1.276 E(BOND)=1081.349 E(ANGL)=276.540 | | E(DIHE)=786.016 E(IMPR)=40.654 E(VDW )=3273.392 E(ELEC)=-43575.328 | | E(HARM)=28.052 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=22.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-38063.706 grad(E)=1.158 E(BOND)=1080.980 E(ANGL)=275.959 | | E(DIHE)=785.941 E(IMPR)=40.269 E(VDW )=3273.263 E(ELEC)=-43573.371 | | E(HARM)=27.541 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=22.409 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-38076.936 grad(E)=1.000 E(BOND)=1077.330 E(ANGL)=276.021 | | E(DIHE)=786.339 E(IMPR)=42.470 E(VDW )=3273.081 E(ELEC)=-43587.418 | | E(HARM)=30.872 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=21.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-38077.952 grad(E)=1.295 E(BOND)=1078.344 E(ANGL)=276.823 | | E(DIHE)=786.495 E(IMPR)=43.323 E(VDW )=3273.134 E(ELEC)=-43592.545 | | E(HARM)=32.199 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=21.543 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38090.307 grad(E)=1.207 E(BOND)=1078.352 E(ANGL)=280.389 | | E(DIHE)=787.260 E(IMPR)=46.341 E(VDW )=3270.218 E(ELEC)=-43613.704 | | E(HARM)=37.727 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=20.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-38090.515 grad(E)=1.067 E(BOND)=1077.320 E(ANGL)=279.625 | | E(DIHE)=787.169 E(IMPR)=45.979 E(VDW )=3270.504 E(ELEC)=-43611.295 | | E(HARM)=37.051 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=20.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-38102.017 grad(E)=0.864 E(BOND)=1075.826 E(ANGL)=281.899 | | E(DIHE)=787.603 E(IMPR)=47.480 E(VDW )=3265.400 E(ELEC)=-43623.550 | | E(HARM)=40.589 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=20.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-38103.549 grad(E)=1.181 E(BOND)=1077.728 E(ANGL)=284.161 | | E(DIHE)=787.841 E(IMPR)=48.321 E(VDW )=3262.890 E(ELEC)=-43629.938 | | E(HARM)=42.585 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=20.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38114.353 grad(E)=1.251 E(BOND)=1079.506 E(ANGL)=290.867 | | E(DIHE)=788.681 E(IMPR)=50.032 E(VDW )=3254.391 E(ELEC)=-43648.357 | | E(HARM)=48.287 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=19.309 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38114.650 grad(E)=1.068 E(BOND)=1078.125 E(ANGL)=289.532 | | E(DIHE)=788.558 E(IMPR)=49.771 E(VDW )=3255.532 E(ELEC)=-43645.767 | | E(HARM)=47.430 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=19.398 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38124.904 grad(E)=0.856 E(BOND)=1076.741 E(ANGL)=292.684 | | E(DIHE)=789.469 E(IMPR)=50.883 E(VDW )=3249.249 E(ELEC)=-43656.675 | | E(HARM)=51.510 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=18.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-38125.073 grad(E)=0.968 E(BOND)=1077.361 E(ANGL)=293.432 | | E(DIHE)=789.607 E(IMPR)=51.061 E(VDW )=3248.372 E(ELEC)=-43658.269 | | E(HARM)=52.147 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=18.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38133.448 grad(E)=0.904 E(BOND)=1075.379 E(ANGL)=300.450 | | E(DIHE)=790.359 E(IMPR)=52.153 E(VDW )=3244.386 E(ELEC)=-43672.352 | | E(HARM)=56.391 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=18.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-38133.451 grad(E)=0.890 E(BOND)=1075.323 E(ANGL)=300.308 | | E(DIHE)=790.346 E(IMPR)=52.134 E(VDW )=3244.447 E(ELEC)=-43672.123 | | E(HARM)=56.318 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=18.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-38140.170 grad(E)=0.905 E(BOND)=1073.309 E(ANGL)=305.016 | | E(DIHE)=791.162 E(IMPR)=53.119 E(VDW )=3242.104 E(ELEC)=-43684.401 | | E(HARM)=59.844 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=17.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-38140.190 grad(E)=0.858 E(BOND)=1073.180 E(ANGL)=304.700 | | E(DIHE)=791.119 E(IMPR)=53.065 E(VDW )=3242.216 E(ELEC)=-43683.774 | | E(HARM)=59.656 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=17.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38146.994 grad(E)=0.778 E(BOND)=1072.398 E(ANGL)=306.286 | | E(DIHE)=791.810 E(IMPR)=53.812 E(VDW )=3240.941 E(ELEC)=-43694.239 | | E(HARM)=62.598 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=17.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-38147.039 grad(E)=0.839 E(BOND)=1072.652 E(ANGL)=306.562 | | E(DIHE)=791.873 E(IMPR)=53.884 E(VDW )=3240.844 E(ELEC)=-43695.155 | | E(HARM)=62.871 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=17.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-38152.958 grad(E)=0.876 E(BOND)=1073.824 E(ANGL)=308.436 | | E(DIHE)=792.417 E(IMPR)=54.760 E(VDW )=3240.598 E(ELEC)=-43708.543 | | E(HARM)=66.018 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=16.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-38153.004 grad(E)=0.805 E(BOND)=1073.393 E(ANGL)=308.177 | | E(DIHE)=792.372 E(IMPR)=54.683 E(VDW )=3240.604 E(ELEC)=-43707.467 | | E(HARM)=65.752 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=16.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-38159.224 grad(E)=0.657 E(BOND)=1072.844 E(ANGL)=309.934 | | E(DIHE)=792.965 E(IMPR)=55.774 E(VDW )=3241.121 E(ELEC)=-43718.879 | | E(HARM)=68.488 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=16.543 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-38159.396 grad(E)=0.762 E(BOND)=1073.375 E(ANGL)=310.530 | | E(DIHE)=793.085 E(IMPR)=56.004 E(VDW )=3241.257 E(ELEC)=-43721.120 | | E(HARM)=69.058 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=16.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-38164.036 grad(E)=0.893 E(BOND)=1074.242 E(ANGL)=312.810 | | E(DIHE)=793.822 E(IMPR)=57.511 E(VDW )=3241.717 E(ELEC)=-43734.431 | | E(HARM)=72.227 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=16.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-38164.210 grad(E)=0.746 E(BOND)=1073.469 E(ANGL)=312.273 | | E(DIHE)=793.701 E(IMPR)=57.259 E(VDW )=3241.619 E(ELEC)=-43732.304 | | E(HARM)=71.696 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=16.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-38169.256 grad(E)=0.653 E(BOND)=1072.222 E(ANGL)=313.888 | | E(DIHE)=794.290 E(IMPR)=58.629 E(VDW )=3241.259 E(ELEC)=-43741.723 | | E(HARM)=74.242 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=15.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-38243.498 grad(E)=0.671 E(BOND)=1072.222 E(ANGL)=313.888 | | E(DIHE)=794.290 E(IMPR)=58.629 E(VDW )=3241.259 E(ELEC)=-43741.723 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=15.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0008 ----------------------- | Etotal =-38243.538 grad(E)=1.287 E(BOND)=1075.389 E(ANGL)=313.278 | | E(DIHE)=794.270 E(IMPR)=59.059 E(VDW )=3239.868 E(ELEC)=-43743.429 | | E(HARM)=0.058 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=15.834 | | 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= 3 ------ stepsize= -0.0004 ----------------------- | Etotal =-38245.994 grad(E)=0.572 E(BOND)=1071.990 E(ANGL)=313.233 | | E(DIHE)=794.277 E(IMPR)=58.838 E(VDW )=3240.547 E(ELEC)=-43742.576 | | E(HARM)=0.015 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=15.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-38248.647 grad(E)=0.414 E(BOND)=1072.164 E(ANGL)=312.394 | | E(DIHE)=794.325 E(IMPR)=59.293 E(VDW )=3239.331 E(ELEC)=-43743.952 | | E(HARM)=0.054 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=15.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-38249.386 grad(E)=0.592 E(BOND)=1073.246 E(ANGL)=312.053 | | E(DIHE)=794.371 E(IMPR)=59.706 E(VDW )=3238.294 E(ELEC)=-43745.158 | | E(HARM)=0.117 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=15.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-38252.876 grad(E)=0.661 E(BOND)=1073.449 E(ANGL)=313.240 | | E(DIHE)=794.656 E(IMPR)=61.048 E(VDW )=3236.476 E(ELEC)=-43749.843 | | E(HARM)=0.356 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=15.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-38252.878 grad(E)=0.679 E(BOND)=1073.516 E(ANGL)=313.294 | | E(DIHE)=794.664 E(IMPR)=61.087 E(VDW )=3236.427 E(ELEC)=-43749.975 | | E(HARM)=0.366 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=15.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-38257.454 grad(E)=0.524 E(BOND)=1071.639 E(ANGL)=316.932 | | E(DIHE)=795.150 E(IMPR)=62.838 E(VDW )=3234.480 E(ELEC)=-43757.221 | | E(HARM)=0.794 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=15.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-38257.940 grad(E)=0.696 E(BOND)=1071.587 E(ANGL)=318.980 | | E(DIHE)=795.378 E(IMPR)=63.664 E(VDW )=3233.668 E(ELEC)=-43760.498 | | E(HARM)=1.060 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=15.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-38261.718 grad(E)=0.823 E(BOND)=1071.572 E(ANGL)=326.797 | | E(DIHE)=796.041 E(IMPR)=66.547 E(VDW )=3231.411 E(ELEC)=-43774.038 | | E(HARM)=2.219 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=15.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-38261.969 grad(E)=0.652 E(BOND)=1070.985 E(ANGL)=325.015 | | E(DIHE)=795.904 E(IMPR)=65.954 E(VDW )=3231.826 E(ELEC)=-43771.330 | | E(HARM)=1.945 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=15.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-38265.958 grad(E)=0.555 E(BOND)=1071.563 E(ANGL)=328.242 | | E(DIHE)=796.486 E(IMPR)=68.150 E(VDW )=3230.550 E(ELEC)=-43781.863 | | E(HARM)=2.972 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=15.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-38266.021 grad(E)=0.625 E(BOND)=1071.935 E(ANGL)=328.815 | | E(DIHE)=796.571 E(IMPR)=68.471 E(VDW )=3230.385 E(ELEC)=-43783.368 | | E(HARM)=3.142 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=15.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-38269.922 grad(E)=0.621 E(BOND)=1072.989 E(ANGL)=330.644 | | E(DIHE)=797.181 E(IMPR)=70.613 E(VDW )=3229.318 E(ELEC)=-43793.112 | | E(HARM)=4.515 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=15.883 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-38269.928 grad(E)=0.647 E(BOND)=1073.131 E(ANGL)=330.761 | | E(DIHE)=797.207 E(IMPR)=70.707 E(VDW )=3229.277 E(ELEC)=-43793.531 | | E(HARM)=4.581 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=15.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-38273.891 grad(E)=0.646 E(BOND)=1073.366 E(ANGL)=333.081 | | E(DIHE)=797.748 E(IMPR)=72.734 E(VDW )=3228.683 E(ELEC)=-43803.754 | | E(HARM)=6.287 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=15.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-38273.892 grad(E)=0.655 E(BOND)=1073.402 E(ANGL)=333.128 | | E(DIHE)=797.756 E(IMPR)=72.765 E(VDW )=3228.676 E(ELEC)=-43803.903 | | E(HARM)=6.314 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=15.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-38278.379 grad(E)=0.642 E(BOND)=1073.045 E(ANGL)=336.157 | | E(DIHE)=798.400 E(IMPR)=74.525 E(VDW )=3228.045 E(ELEC)=-43814.573 | | E(HARM)=8.296 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=15.617 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-38278.453 grad(E)=0.729 E(BOND)=1073.333 E(ANGL)=336.728 | | E(DIHE)=798.496 E(IMPR)=74.791 E(VDW )=3227.970 E(ELEC)=-43816.134 | | E(HARM)=8.618 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=15.596 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38283.678 grad(E)=0.597 E(BOND)=1071.021 E(ANGL)=339.381 | | E(DIHE)=799.320 E(IMPR)=76.217 E(VDW )=3227.609 E(ELEC)=-43825.935 | | E(HARM)=11.300 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=15.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-38283.824 grad(E)=0.693 E(BOND)=1071.070 E(ANGL)=340.096 | | E(DIHE)=799.485 E(IMPR)=76.512 E(VDW )=3227.569 E(ELEC)=-43827.861 | | E(HARM)=11.885 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=15.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-38288.238 grad(E)=0.719 E(BOND)=1071.130 E(ANGL)=343.087 | | E(DIHE)=800.211 E(IMPR)=77.646 E(VDW )=3226.348 E(ELEC)=-43839.048 | | E(HARM)=15.281 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=15.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-38288.285 grad(E)=0.650 E(BOND)=1070.845 E(ANGL)=342.717 | | E(DIHE)=800.142 E(IMPR)=77.535 E(VDW )=3226.448 E(ELEC)=-43838.006 | | E(HARM)=14.940 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=15.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38291.745 grad(E)=0.738 E(BOND)=1072.875 E(ANGL)=343.814 | | E(DIHE)=800.728 E(IMPR)=78.072 E(VDW )=3224.643 E(ELEC)=-43846.975 | | E(HARM)=17.869 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=14.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38291.795 grad(E)=0.656 E(BOND)=1072.423 E(ANGL)=343.608 | | E(DIHE)=800.664 E(IMPR)=78.009 E(VDW )=3224.825 E(ELEC)=-43846.013 | | E(HARM)=17.537 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=15.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38295.810 grad(E)=0.497 E(BOND)=1073.379 E(ANGL)=343.861 | | E(DIHE)=801.240 E(IMPR)=78.353 E(VDW )=3223.475 E(ELEC)=-43853.293 | | E(HARM)=20.245 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=14.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-38295.890 grad(E)=0.566 E(BOND)=1073.839 E(ANGL)=344.043 | | E(DIHE)=801.336 E(IMPR)=78.417 E(VDW )=3223.276 E(ELEC)=-43854.476 | | E(HARM)=20.714 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=14.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38298.184 grad(E)=0.634 E(BOND)=1073.092 E(ANGL)=345.123 | | E(DIHE)=801.720 E(IMPR)=78.420 E(VDW )=3222.645 E(ELEC)=-43859.213 | | E(HARM)=23.066 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=14.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-38298.326 grad(E)=0.499 E(BOND)=1072.882 E(ANGL)=344.790 | | E(DIHE)=801.643 E(IMPR)=78.413 E(VDW )=3222.754 E(ELEC)=-43858.289 | | E(HARM)=22.590 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=14.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-38300.391 grad(E)=0.420 E(BOND)=1071.618 E(ANGL)=345.903 | | E(DIHE)=801.924 E(IMPR)=78.307 E(VDW )=3222.437 E(ELEC)=-43861.184 | | E(HARM)=23.972 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=14.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-38300.408 grad(E)=0.458 E(BOND)=1071.603 E(ANGL)=346.057 | | E(DIHE)=801.952 E(IMPR)=78.298 E(VDW )=3222.410 E(ELEC)=-43861.470 | | E(HARM)=24.113 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=14.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38302.215 grad(E)=0.406 E(BOND)=1070.779 E(ANGL)=347.160 | | E(DIHE)=802.273 E(IMPR)=78.202 E(VDW )=3222.529 E(ELEC)=-43865.273 | | E(HARM)=25.276 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=14.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-38302.217 grad(E)=0.418 E(BOND)=1070.788 E(ANGL)=347.206 | | E(DIHE)=802.283 E(IMPR)=78.200 E(VDW )=3222.534 E(ELEC)=-43865.392 | | E(HARM)=25.313 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=14.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-38303.897 grad(E)=0.377 E(BOND)=1069.846 E(ANGL)=347.643 | | E(DIHE)=802.422 E(IMPR)=78.160 E(VDW )=3222.675 E(ELEC)=-43867.711 | | E(HARM)=26.205 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=14.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-38303.921 grad(E)=0.422 E(BOND)=1069.840 E(ANGL)=347.748 | | E(DIHE)=802.441 E(IMPR)=78.158 E(VDW )=3222.700 E(ELEC)=-43868.017 | | E(HARM)=26.328 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=14.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-38305.605 grad(E)=0.426 E(BOND)=1069.878 E(ANGL)=347.223 | | E(DIHE)=802.638 E(IMPR)=78.449 E(VDW )=3222.847 E(ELEC)=-43870.921 | | E(HARM)=27.224 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=14.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-38305.605 grad(E)=0.420 E(BOND)=1069.864 E(ANGL)=347.225 | | E(DIHE)=802.635 E(IMPR)=78.444 E(VDW )=3222.844 E(ELEC)=-43870.879 | | E(HARM)=27.210 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=14.830 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-38307.105 grad(E)=0.415 E(BOND)=1071.789 E(ANGL)=345.641 | | E(DIHE)=802.919 E(IMPR)=78.836 E(VDW )=3222.973 E(ELEC)=-43873.955 | | E(HARM)=28.020 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=14.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-38307.118 grad(E)=0.379 E(BOND)=1071.546 E(ANGL)=345.742 | | E(DIHE)=802.894 E(IMPR)=78.800 E(VDW )=3222.958 E(ELEC)=-43873.691 | | E(HARM)=27.946 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=14.811 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-38308.315 grad(E)=0.380 E(BOND)=1072.763 E(ANGL)=344.258 | | E(DIHE)=803.094 E(IMPR)=79.373 E(VDW )=3222.661 E(ELEC)=-43875.564 | | E(HARM)=28.508 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=14.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55206 -0.15327 -10.15909 velocity [A/ps] : 0.01010 -0.00918 0.01372 ang. mom. [amu A/ps] : -18387.31200 34544.73734 208652.37880 kin. ener. [Kcal/mol] : 0.20461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55206 -0.15327 -10.15909 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)=-35595.099 E(kin)=2741.724 temperature=100.612 | | Etotal =-38336.823 grad(E)=0.415 E(BOND)=1072.763 E(ANGL)=344.258 | | E(DIHE)=803.094 E(IMPR)=79.373 E(VDW )=3222.661 E(ELEC)=-43875.564 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=14.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-32367.762 E(kin)=2203.671 temperature=80.868 | | Etotal =-34571.433 grad(E)=16.560 E(BOND)=2077.588 E(ANGL)=1012.630 | | E(DIHE)=825.800 E(IMPR)=129.329 E(VDW )=3215.296 E(ELEC)=-42559.879 | | E(HARM)=698.825 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=21.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33742.974 E(kin)=2195.613 temperature=80.572 | | Etotal =-35938.587 grad(E)=12.715 E(BOND)=1595.084 E(ANGL)=792.680 | | E(DIHE)=814.215 E(IMPR)=105.703 E(VDW )=3276.235 E(ELEC)=-43111.016 | | E(HARM)=562.317 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=20.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1037.451 E(kin)=274.901 temperature=10.088 | | Etotal =920.997 grad(E)=2.505 E(BOND)=169.346 E(ANGL)=155.967 | | E(DIHE)=7.989 E(IMPR)=12.799 E(VDW )=65.195 E(ELEC)=514.518 | | E(HARM)=233.470 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=1.858 | | 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 1220063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-32880.890 E(kin)=2776.479 temperature=101.888 | | Etotal =-35657.369 grad(E)=15.104 E(BOND)=1600.205 E(ANGL)=962.381 | | E(DIHE)=848.859 E(IMPR)=118.021 E(VDW )=3378.588 E(ELEC)=-43196.206 | | E(HARM)=604.545 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=22.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32512.686 E(kin)=2832.052 temperature=103.927 | | Etotal =-35344.738 grad(E)=14.479 E(BOND)=1710.248 E(ANGL)=921.851 | | E(DIHE)=841.960 E(IMPR)=130.518 E(VDW )=3284.236 E(ELEC)=-42928.340 | | E(HARM)=668.287 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=20.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=235.039 E(kin)=246.292 temperature=9.038 | | Etotal =350.787 grad(E)=1.944 E(BOND)=167.838 E(ANGL)=121.681 | | E(DIHE)=6.995 E(IMPR)=5.843 E(VDW )=62.105 E(ELEC)=235.523 | | E(HARM)=44.601 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=0.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33127.830 E(kin)=2513.833 temperature=92.250 | | Etotal =-35641.663 grad(E)=13.597 E(BOND)=1652.666 E(ANGL)=857.265 | | E(DIHE)=828.088 E(IMPR)=118.110 E(VDW )=3280.236 E(ELEC)=-43019.678 | | E(HARM)=615.302 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=20.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=971.687 E(kin)=411.557 temperature=15.103 | | Etotal =757.501 grad(E)=2.410 E(BOND)=178.156 E(ANGL)=154.069 | | E(DIHE)=15.775 E(IMPR)=15.903 E(VDW )=63.795 E(ELEC)=410.418 | | E(HARM)=176.227 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=1.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1220104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-32746.285 E(kin)=2757.057 temperature=101.175 | | Etotal =-35503.342 grad(E)=13.946 E(BOND)=1640.138 E(ANGL)=869.066 | | E(DIHE)=845.277 E(IMPR)=117.883 E(VDW )=3328.609 E(ELEC)=-42949.501 | | E(HARM)=621.779 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=17.447 | | 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)=-32810.933 E(kin)=2702.569 temperature=99.176 | | Etotal =-35513.502 grad(E)=14.088 E(BOND)=1688.512 E(ANGL)=879.561 | | E(DIHE)=848.731 E(IMPR)=112.955 E(VDW )=3352.188 E(ELEC)=-43050.144 | | E(HARM)=628.253 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=20.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.753 E(kin)=172.235 temperature=6.320 | | Etotal =173.725 grad(E)=1.392 E(BOND)=139.266 E(ANGL)=74.399 | | E(DIHE)=1.681 E(IMPR)=2.810 E(VDW )=15.702 E(ELEC)=67.779 | | E(HARM)=22.758 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33022.197 E(kin)=2576.745 temperature=94.558 | | Etotal =-35598.942 grad(E)=13.761 E(BOND)=1664.614 E(ANGL)=864.697 | | E(DIHE)=834.969 E(IMPR)=116.392 E(VDW )=3304.220 E(ELEC)=-43029.833 | | E(HARM)=619.619 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=20.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=808.213 E(kin)=361.557 temperature=13.268 | | Etotal =629.483 grad(E)=2.138 E(BOND)=167.064 E(ANGL)=133.343 | | E(DIHE)=16.172 E(IMPR)=13.310 E(VDW )=62.816 E(ELEC)=337.687 | | E(HARM)=144.617 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=1.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1220252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32870.154 E(kin)=2699.487 temperature=99.062 | | Etotal =-35569.641 grad(E)=13.865 E(BOND)=1636.361 E(ANGL)=866.778 | | E(DIHE)=837.629 E(IMPR)=109.428 E(VDW )=3281.838 E(ELEC)=-42969.859 | | E(HARM)=643.752 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=20.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32808.581 E(kin)=2746.930 temperature=100.803 | | Etotal =-35555.511 grad(E)=14.076 E(BOND)=1650.573 E(ANGL)=880.534 | | E(DIHE)=841.758 E(IMPR)=118.264 E(VDW )=3309.197 E(ELEC)=-43023.471 | | E(HARM)=637.478 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=23.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.840 E(kin)=115.769 temperature=4.248 | | Etotal =111.023 grad(E)=0.746 E(BOND)=115.948 E(ANGL)=38.966 | | E(DIHE)=2.827 E(IMPR)=3.916 E(VDW )=15.157 E(ELEC)=69.975 | | E(HARM)=8.612 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32968.793 E(kin)=2619.291 temperature=96.120 | | Etotal =-35588.085 grad(E)=13.840 E(BOND)=1661.104 E(ANGL)=868.657 | | E(DIHE)=836.666 E(IMPR)=116.860 E(VDW )=3305.464 E(ELEC)=-43028.243 | | E(HARM)=624.084 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=21.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=706.209 E(kin)=326.839 temperature=11.994 | | Etotal =548.290 grad(E)=1.893 E(BOND)=155.983 E(ANGL)=117.311 | | E(DIHE)=14.380 E(IMPR)=11.720 E(VDW )=54.968 E(ELEC)=294.544 | | E(HARM)=125.554 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=2.535 | | E(COUP)=0.000 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] : 4.55263 -0.15283 -10.15937 velocity [A/ps] : -0.00326 0.00534 -0.01359 ang. mom. [amu A/ps] :-131096.66712 15119.50174 -90168.55466 kin. ener. [Kcal/mol] : 0.12217 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55263 -0.15283 -10.15937 velocity [A/ps] : 0.02537 -0.01263 -0.01578 ang. mom. [amu A/ps] :-266016.76597 -65455.42985 -78654.80125 kin. ener. [Kcal/mol] : 0.57476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55263 -0.15283 -10.15937 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)=-30748.759 E(kin)=5464.634 temperature=200.534 | | Etotal =-36213.393 grad(E)=13.488 E(BOND)=1636.361 E(ANGL)=866.778 | | E(DIHE)=837.629 E(IMPR)=109.428 E(VDW )=3281.838 E(ELEC)=-42969.859 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=20.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1219527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-26724.448 E(kin)=5050.319 temperature=185.330 | | Etotal =-31774.767 grad(E)=22.561 E(BOND)=2842.818 E(ANGL)=1607.884 | | E(DIHE)=854.528 E(IMPR)=141.876 E(VDW )=3295.967 E(ELEC)=-41804.938 | | E(HARM)=1254.442 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=26.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28376.391 E(kin)=4787.517 temperature=175.686 | | Etotal =-33163.908 grad(E)=19.994 E(BOND)=2360.813 E(ANGL)=1373.795 | | E(DIHE)=846.345 E(IMPR)=124.663 E(VDW )=3352.559 E(ELEC)=-42331.014 | | E(HARM)=1074.845 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=25.693 | | 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)=1314.578 E(kin)=342.675 temperature=12.575 | | Etotal =1130.705 grad(E)=1.852 E(BOND)=207.604 E(ANGL)=182.209 | | E(DIHE)=4.530 E(IMPR)=12.076 E(VDW )=82.824 E(ELEC)=488.932 | | E(HARM)=425.519 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1218867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-27164.368 E(kin)=5563.005 temperature=204.144 | | Etotal =-32727.373 grad(E)=22.007 E(BOND)=2453.332 E(ANGL)=1590.017 | | E(DIHE)=866.536 E(IMPR)=132.162 E(VDW )=3420.103 E(ELEC)=-42380.572 | | E(HARM)=1159.458 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=22.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26828.050 E(kin)=5538.963 temperature=203.262 | | Etotal =-32367.013 grad(E)=21.626 E(BOND)=2565.286 E(ANGL)=1532.546 | | E(DIHE)=863.210 E(IMPR)=138.365 E(VDW )=3344.545 E(ELEC)=-42059.095 | | E(HARM)=1210.439 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=27.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.678 E(kin)=212.212 temperature=7.787 | | Etotal =315.686 grad(E)=1.151 E(BOND)=174.649 E(ANGL)=110.944 | | E(DIHE)=3.803 E(IMPR)=2.709 E(VDW )=48.864 E(ELEC)=241.824 | | E(HARM)=37.503 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=2.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27602.220 E(kin)=5163.240 temperature=189.474 | | Etotal =-32765.460 grad(E)=20.810 E(BOND)=2463.049 E(ANGL)=1453.170 | | E(DIHE)=854.777 E(IMPR)=131.514 E(VDW )=3348.552 E(ELEC)=-42195.055 | | E(HARM)=1142.642 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=26.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1218.590 E(kin)=471.590 temperature=17.306 | | Etotal =920.780 grad(E)=1.744 E(BOND)=217.378 E(ANGL)=170.455 | | E(DIHE)=9.412 E(IMPR)=11.114 E(VDW )=68.116 E(ELEC)=408.964 | | E(HARM)=309.568 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1218747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-26973.741 E(kin)=5358.451 temperature=196.638 | | Etotal =-32332.191 grad(E)=21.627 E(BOND)=2526.331 E(ANGL)=1513.268 | | E(DIHE)=858.141 E(IMPR)=133.842 E(VDW )=3360.326 E(ELEC)=-41976.727 | | E(HARM)=1216.942 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=26.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27118.474 E(kin)=5411.591 temperature=198.588 | | Etotal =-32530.065 grad(E)=21.341 E(BOND)=2523.482 E(ANGL)=1501.768 | | E(DIHE)=863.433 E(IMPR)=132.427 E(VDW )=3339.623 E(ELEC)=-42141.869 | | E(HARM)=1216.029 E(CDIH)=8.870 E(NCS )=0.000 E(NOE )=26.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.018 E(kin)=156.871 temperature=5.757 | | Etotal =180.771 grad(E)=0.969 E(BOND)=156.038 E(ANGL)=82.984 | | E(DIHE)=3.141 E(IMPR)=1.655 E(VDW )=41.139 E(ELEC)=110.942 | | E(HARM)=38.231 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=2.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27440.972 E(kin)=5246.024 temperature=192.512 | | Etotal =-32686.995 grad(E)=20.987 E(BOND)=2483.194 E(ANGL)=1469.370 | | E(DIHE)=857.663 E(IMPR)=131.818 E(VDW )=3345.576 E(ELEC)=-42177.326 | | E(HARM)=1167.104 E(CDIH)=9.146 E(NCS )=0.000 E(NOE )=26.460 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1021.844 E(kin)=412.522 temperature=15.138 | | Etotal =767.092 grad(E)=1.550 E(BOND)=201.071 E(ANGL)=148.964 | | E(DIHE)=8.888 E(IMPR)=9.135 E(VDW )=60.622 E(ELEC)=340.929 | | E(HARM)=256.071 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=2.788 | | 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 1219754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27216.522 E(kin)=5805.699 temperature=213.050 | | Etotal =-33022.221 grad(E)=19.866 E(BOND)=2315.484 E(ANGL)=1346.012 | | E(DIHE)=846.076 E(IMPR)=126.776 E(VDW )=3397.450 E(ELEC)=-42257.053 | | E(HARM)=1162.429 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=31.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27030.329 E(kin)=5502.000 temperature=201.906 | | Etotal =-32532.330 grad(E)=21.375 E(BOND)=2514.066 E(ANGL)=1515.135 | | E(DIHE)=855.825 E(IMPR)=131.956 E(VDW )=3389.429 E(ELEC)=-42183.103 | | E(HARM)=1203.988 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=30.454 | | 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)=71.398 E(kin)=130.288 temperature=4.781 | | Etotal =166.064 grad(E)=0.759 E(BOND)=152.851 E(ANGL)=67.799 | | E(DIHE)=6.056 E(IMPR)=3.422 E(VDW )=32.469 E(ELEC)=148.532 | | E(HARM)=19.738 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=1.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27338.311 E(kin)=5310.018 temperature=194.861 | | Etotal =-32648.329 grad(E)=21.084 E(BOND)=2490.912 E(ANGL)=1480.811 | | E(DIHE)=857.203 E(IMPR)=131.853 E(VDW )=3356.539 E(ELEC)=-42178.770 | | E(HARM)=1176.325 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=27.459 | | 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 200 steps ----------------------- | E(kin)+E(total)=903.336 E(kin)=379.684 temperature=13.933 | | Etotal =672.832 grad(E)=1.405 E(BOND)=190.635 E(ANGL)=134.850 | | E(DIHE)=8.310 E(IMPR)=8.094 E(VDW )=58.142 E(ELEC)=304.460 | | E(HARM)=222.557 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=3.053 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55328 -0.15371 -10.15832 velocity [A/ps] : -0.00897 0.01608 0.00691 ang. mom. [amu A/ps] : 67167.07783 116495.90178-244381.99469 kin. ener. [Kcal/mol] : 0.21126 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55328 -0.15371 -10.15832 velocity [A/ps] : -0.02637 0.01852 0.03262 ang. mom. [amu A/ps] :-234799.88226 77843.81998 58888.32071 kin. ener. [Kcal/mol] : 1.14863 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55328 -0.15371 -10.15832 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)=-26016.443 E(kin)=8168.207 temperature=299.747 | | Etotal =-34184.650 grad(E)=19.406 E(BOND)=2315.484 E(ANGL)=1346.012 | | E(DIHE)=846.076 E(IMPR)=126.776 E(VDW )=3397.450 E(ELEC)=-42257.053 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=31.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1218734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20887.780 E(kin)=7813.754 temperature=286.740 | | Etotal =-28701.534 grad(E)=27.681 E(BOND)=3692.240 E(ANGL)=2153.211 | | E(DIHE)=879.455 E(IMPR)=158.460 E(VDW )=3289.995 E(ELEC)=-40853.786 | | E(HARM)=1933.552 E(CDIH)=9.823 E(NCS )=0.000 E(NOE )=35.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22989.492 E(kin)=7332.216 temperature=269.069 | | Etotal =-30321.708 grad(E)=25.329 E(BOND)=3133.418 E(ANGL)=1949.295 | | E(DIHE)=861.011 E(IMPR)=145.907 E(VDW )=3436.897 E(ELEC)=-41505.393 | | E(HARM)=1608.730 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=36.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1703.877 E(kin)=437.201 temperature=16.044 | | Etotal =1466.769 grad(E)=1.833 E(BOND)=254.932 E(ANGL)=217.373 | | E(DIHE)=6.901 E(IMPR)=10.081 E(VDW )=123.512 E(ELEC)=561.373 | | E(HARM)=646.426 E(CDIH)=3.077 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 | ------------------------------------------------------------------------------- NBONDS: found 1218019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21352.255 E(kin)=8236.763 temperature=302.263 | | Etotal =-29589.018 grad(E)=27.368 E(BOND)=3274.663 E(ANGL)=2200.295 | | E(DIHE)=880.277 E(IMPR)=150.580 E(VDW )=3510.538 E(ELEC)=-41435.360 | | E(HARM)=1785.021 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=32.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21009.777 E(kin)=8264.750 temperature=303.290 | | Etotal =-29274.527 grad(E)=27.048 E(BOND)=3409.027 E(ANGL)=2154.954 | | E(DIHE)=877.145 E(IMPR)=159.112 E(VDW )=3339.590 E(ELEC)=-41063.147 | | E(HARM)=1802.317 E(CDIH)=14.239 E(NCS )=0.000 E(NOE )=32.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.598 E(kin)=198.102 temperature=7.270 | | Etotal =305.738 grad(E)=0.979 E(BOND)=159.048 E(ANGL)=120.514 | | E(DIHE)=2.974 E(IMPR)=4.780 E(VDW )=79.762 E(ELEC)=247.744 | | E(HARM)=47.382 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=5.340 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21999.635 E(kin)=7798.483 temperature=286.179 | | Etotal =-29798.117 grad(E)=26.189 E(BOND)=3271.222 E(ANGL)=2052.125 | | E(DIHE)=869.078 E(IMPR)=152.509 E(VDW )=3388.244 E(ELEC)=-41284.270 | | E(HARM)=1705.524 E(CDIH)=13.044 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1565.997 E(kin)=576.714 temperature=21.164 | | Etotal =1181.774 grad(E)=1.703 E(BOND)=253.246 E(ANGL)=203.620 | | E(DIHE)=9.659 E(IMPR)=10.287 E(VDW )=114.786 E(ELEC)=486.984 | | E(HARM)=468.428 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=4.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1218931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21188.306 E(kin)=8017.134 temperature=294.203 | | Etotal =-29205.440 grad(E)=27.098 E(BOND)=3328.183 E(ANGL)=2142.817 | | E(DIHE)=881.445 E(IMPR)=155.675 E(VDW )=3478.839 E(ELEC)=-41054.655 | | E(HARM)=1810.601 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=39.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21331.359 E(kin)=8139.935 temperature=298.709 | | Etotal =-29471.294 grad(E)=26.742 E(BOND)=3356.554 E(ANGL)=2112.190 | | E(DIHE)=879.591 E(IMPR)=151.944 E(VDW )=3456.915 E(ELEC)=-41298.789 | | E(HARM)=1823.663 E(CDIH)=13.815 E(NCS )=0.000 E(NOE )=32.824 | | 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 50 steps ----------------------- | E(kin)+E(total)=68.644 E(kin)=160.439 temperature=5.888 | | Etotal =183.196 grad(E)=0.854 E(BOND)=144.815 E(ANGL)=102.052 | | E(DIHE)=1.791 E(IMPR)=4.716 E(VDW )=28.907 E(ELEC)=114.780 | | E(HARM)=14.885 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=3.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21776.876 E(kin)=7912.300 temperature=290.356 | | Etotal =-29689.176 grad(E)=26.373 E(BOND)=3299.666 E(ANGL)=2072.146 | | E(DIHE)=872.582 E(IMPR)=152.321 E(VDW )=3411.134 E(ELEC)=-41289.110 | | E(HARM)=1744.903 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=33.879 | | 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)=1317.464 E(kin)=506.184 temperature=18.575 | | Etotal =982.844 grad(E)=1.498 E(BOND)=226.637 E(ANGL)=178.645 | | E(DIHE)=9.372 E(IMPR)=8.834 E(VDW )=100.550 E(ELEC)=403.163 | | E(HARM)=386.599 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=4.233 | | 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 1219053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21433.032 E(kin)=8602.396 temperature=315.680 | | Etotal =-30035.428 grad(E)=25.152 E(BOND)=3097.231 E(ANGL)=1957.191 | | E(DIHE)=866.697 E(IMPR)=147.890 E(VDW )=3502.760 E(ELEC)=-41330.527 | | E(HARM)=1680.034 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=34.694 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21247.761 E(kin)=8230.212 temperature=302.022 | | Etotal =-29477.973 grad(E)=26.737 E(BOND)=3355.960 E(ANGL)=2130.623 | | E(DIHE)=872.709 E(IMPR)=155.566 E(VDW )=3460.103 E(ELEC)=-41284.768 | | E(HARM)=1781.421 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=38.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.001 E(kin)=138.777 temperature=5.093 | | Etotal =177.387 grad(E)=0.752 E(BOND)=154.830 E(ANGL)=79.218 | | E(DIHE)=5.853 E(IMPR)=4.704 E(VDW )=30.180 E(ELEC)=135.065 | | E(HARM)=31.503 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21644.597 E(kin)=7991.778 temperature=293.272 | | Etotal =-29636.376 grad(E)=26.464 E(BOND)=3313.740 E(ANGL)=2086.765 | | E(DIHE)=872.614 E(IMPR)=153.132 E(VDW )=3423.377 E(ELEC)=-41288.024 | | E(HARM)=1754.033 E(CDIH)=13.030 E(NCS )=0.000 E(NOE )=34.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1164.404 E(kin)=464.684 temperature=17.052 | | Etotal =860.650 grad(E)=1.360 E(BOND)=212.392 E(ANGL)=161.696 | | E(DIHE)=8.628 E(IMPR)=8.126 E(VDW )=90.885 E(ELEC)=355.626 | | E(HARM)=335.547 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=4.380 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55215 -0.15314 -10.15578 velocity [A/ps] : 0.01082 -0.02174 0.02095 ang. mom. [amu A/ps] :-341579.57735 44558.55253 461729.86683 kin. ener. [Kcal/mol] : 0.56190 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55215 -0.15314 -10.15578 velocity [A/ps] : 0.01883 0.00801 0.01584 ang. mom. [amu A/ps] :-181446.88231 245576.09327 -73897.86817 kin. ener. [Kcal/mol] : 0.36582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55215 -0.15314 -10.15578 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)=-20757.614 E(kin)=10957.848 temperature=402.118 | | Etotal =-31715.462 grad(E)=24.618 E(BOND)=3097.231 E(ANGL)=1957.191 | | E(DIHE)=866.697 E(IMPR)=147.890 E(VDW )=3502.760 E(ELEC)=-41330.527 | | E(HARM)=0.000 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=34.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1218600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15100.552 E(kin)=10472.431 temperature=384.304 | | Etotal =-25572.982 grad(E)=31.919 E(BOND)=4404.838 E(ANGL)=2803.740 | | E(DIHE)=900.470 E(IMPR)=189.637 E(VDW )=3191.694 E(ELEC)=-39744.646 | | E(HARM)=2624.969 E(CDIH)=19.202 E(NCS )=0.000 E(NOE )=37.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17492.322 E(kin)=9965.532 temperature=365.703 | | Etotal =-27457.854 grad(E)=29.581 E(BOND)=3898.002 E(ANGL)=2530.126 | | E(DIHE)=880.528 E(IMPR)=167.211 E(VDW )=3448.611 E(ELEC)=-40535.504 | | E(HARM)=2100.114 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=40.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1927.256 E(kin)=486.124 temperature=17.839 | | Etotal =1710.999 grad(E)=1.633 E(BOND)=264.828 E(ANGL)=221.393 | | E(DIHE)=9.566 E(IMPR)=14.781 E(VDW )=198.408 E(ELEC)=612.265 | | E(HARM)=878.138 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1217708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15378.663 E(kin)=11140.405 temperature=408.817 | | Etotal =-26519.067 grad(E)=31.362 E(BOND)=4064.407 E(ANGL)=2822.115 | | E(DIHE)=901.322 E(IMPR)=190.595 E(VDW )=3462.181 E(ELEC)=-40318.531 | | E(HARM)=2302.307 E(CDIH)=13.329 E(NCS )=0.000 E(NOE )=43.208 | | 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)=-15081.380 E(kin)=10963.538 temperature=402.326 | | Etotal =-26044.918 grad(E)=31.376 E(BOND)=4231.222 E(ANGL)=2782.124 | | E(DIHE)=900.714 E(IMPR)=200.468 E(VDW )=3330.692 E(ELEC)=-39923.313 | | E(HARM)=2381.873 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=35.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.585 E(kin)=194.807 temperature=7.149 | | Etotal =280.121 grad(E)=0.657 E(BOND)=153.720 E(ANGL)=93.747 | | E(DIHE)=4.987 E(IMPR)=5.715 E(VDW )=76.308 E(ELEC)=208.819 | | E(HARM)=103.813 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=4.441 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16286.851 E(kin)=10464.535 temperature=384.015 | | Etotal =-26751.386 grad(E)=30.479 E(BOND)=4064.612 E(ANGL)=2656.125 | | E(DIHE)=890.621 E(IMPR)=183.840 E(VDW )=3389.652 E(ELEC)=-40229.409 | | E(HARM)=2240.994 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=37.613 | | 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 100 steps ----------------------- | E(kin)+E(total)=1823.146 E(kin)=621.399 temperature=22.803 | | Etotal =1414.952 grad(E)=1.535 E(BOND)=273.205 E(ANGL)=211.607 | | E(DIHE)=12.652 E(IMPR)=20.051 E(VDW )=161.464 E(ELEC)=550.392 | | E(HARM)=640.936 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=4.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1217532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15433.892 E(kin)=10685.899 temperature=392.138 | | Etotal =-26119.791 grad(E)=31.422 E(BOND)=4288.084 E(ANGL)=2730.763 | | E(DIHE)=902.464 E(IMPR)=179.114 E(VDW )=3480.623 E(ELEC)=-40184.592 | | E(HARM)=2411.971 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=51.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15473.813 E(kin)=10896.000 temperature=399.848 | | Etotal =-26369.814 grad(E)=31.042 E(BOND)=4177.720 E(ANGL)=2711.112 | | E(DIHE)=900.214 E(IMPR)=176.711 E(VDW )=3448.283 E(ELEC)=-40232.085 | | E(HARM)=2389.123 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=44.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.508 E(kin)=155.213 temperature=5.696 | | Etotal =152.994 grad(E)=0.610 E(BOND)=129.357 E(ANGL)=81.832 | | E(DIHE)=3.293 E(IMPR)=4.803 E(VDW )=42.299 E(ELEC)=95.545 | | E(HARM)=43.889 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=5.860 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16015.838 E(kin)=10608.357 temperature=389.292 | | Etotal =-26624.195 grad(E)=30.666 E(BOND)=4102.315 E(ANGL)=2674.454 | | E(DIHE)=893.819 E(IMPR)=181.463 E(VDW )=3409.196 E(ELEC)=-40230.301 | | E(HARM)=2290.370 E(CDIH)=14.564 E(NCS )=0.000 E(NOE )=39.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1537.218 E(kin)=553.918 temperature=20.327 | | Etotal =1172.554 grad(E)=1.328 E(BOND)=241.208 E(ANGL)=180.985 | | E(DIHE)=11.436 E(IMPR)=16.942 E(VDW )=136.897 E(ELEC)=452.768 | | E(HARM)=528.568 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=6.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1218529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15621.843 E(kin)=11405.272 temperature=418.537 | | Etotal =-27027.115 grad(E)=29.361 E(BOND)=3833.047 E(ANGL)=2526.734 | | E(DIHE)=886.611 E(IMPR)=184.907 E(VDW )=3498.772 E(ELEC)=-40247.694 | | E(HARM)=2227.173 E(CDIH)=16.723 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15442.474 E(kin)=10947.268 temperature=401.729 | | Etotal =-26389.742 grad(E)=31.014 E(BOND)=4168.944 E(ANGL)=2717.327 | | E(DIHE)=895.767 E(IMPR)=184.867 E(VDW )=3501.321 E(ELEC)=-40294.943 | | E(HARM)=2378.406 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=43.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.429 E(kin)=151.399 temperature=5.556 | | Etotal =188.633 grad(E)=0.668 E(BOND)=145.566 E(ANGL)=88.330 | | E(DIHE)=4.909 E(IMPR)=5.706 E(VDW )=19.253 E(ELEC)=118.223 | | E(HARM)=48.342 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=3.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15872.497 E(kin)=10693.084 temperature=392.402 | | Etotal =-26565.582 grad(E)=30.753 E(BOND)=4118.972 E(ANGL)=2685.173 | | E(DIHE)=894.306 E(IMPR)=182.314 E(VDW )=3432.227 E(ELEC)=-40246.461 | | E(HARM)=2312.379 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=40.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1354.790 E(kin)=507.332 temperature=18.617 | | Etotal =1024.873 grad(E)=1.207 E(BOND)=223.082 E(ANGL)=163.896 | | E(DIHE)=10.238 E(IMPR)=15.019 E(VDW )=125.457 E(ELEC)=397.526 | | E(HARM)=459.973 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=5.868 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55457 -0.15212 -10.15548 velocity [A/ps] : -0.00048 -0.01148 0.05341 ang. mom. [amu A/ps] : 83115.15987-130885.76111-214424.28426 kin. ener. [Kcal/mol] : 1.63060 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55457 -0.15212 -10.15548 velocity [A/ps] : -0.01714 0.03981 0.01369 ang. mom. [amu A/ps] : 23419.45481-257990.95039 -32745.38511 kin. ener. [Kcal/mol] : 1.12858 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55457 -0.15212 -10.15548 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)=-15613.424 E(kin)=13640.865 temperature=500.576 | | Etotal =-29254.288 grad(E)=28.807 E(BOND)=3833.047 E(ANGL)=2526.734 | | E(DIHE)=886.611 E(IMPR)=184.907 E(VDW )=3498.772 E(ELEC)=-40247.694 | | E(HARM)=0.000 E(CDIH)=16.723 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 | ------------------------------------------------------------------------------- NBONDS: found 1217808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9069.851 E(kin)=13228.150 temperature=485.430 | | Etotal =-22298.000 grad(E)=35.593 E(BOND)=5163.454 E(ANGL)=3453.674 | | E(DIHE)=901.304 E(IMPR)=199.659 E(VDW )=3072.652 E(ELEC)=-38373.253 | | E(HARM)=3214.121 E(CDIH)=15.995 E(NCS )=0.000 E(NOE )=54.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11900.925 E(kin)=12544.786 temperature=460.353 | | Etotal =-24445.711 grad(E)=33.464 E(BOND)=4683.703 E(ANGL)=3163.024 | | E(DIHE)=897.266 E(IMPR)=193.313 E(VDW )=3452.752 E(ELEC)=-39446.220 | | E(HARM)=2535.158 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=57.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2207.205 E(kin)=524.846 temperature=19.260 | | Etotal =1980.809 grad(E)=1.627 E(BOND)=330.399 E(ANGL)=237.664 | | E(DIHE)=7.486 E(IMPR)=12.220 E(VDW )=246.708 E(ELEC)=682.109 | | E(HARM)=1077.624 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9380.565 E(kin)=13613.557 temperature=499.574 | | Etotal =-22994.122 grad(E)=35.698 E(BOND)=5162.310 E(ANGL)=3550.591 | | E(DIHE)=907.856 E(IMPR)=218.458 E(VDW )=3461.007 E(ELEC)=-39258.866 | | E(HARM)=2893.753 E(CDIH)=19.038 E(NCS )=0.000 E(NOE )=51.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8996.695 E(kin)=13688.165 temperature=502.312 | | Etotal =-22684.859 grad(E)=35.424 E(BOND)=5081.581 E(ANGL)=3470.972 | | E(DIHE)=900.459 E(IMPR)=206.738 E(VDW )=3257.348 E(ELEC)=-38634.268 | | E(HARM)=2962.934 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=49.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.192 E(kin)=231.326 temperature=8.489 | | Etotal =343.476 grad(E)=0.671 E(BOND)=179.666 E(ANGL)=115.250 | | E(DIHE)=4.870 E(IMPR)=5.965 E(VDW )=137.712 E(ELEC)=288.803 | | E(HARM)=117.252 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10448.810 E(kin)=13116.475 temperature=481.332 | | Etotal =-23565.285 grad(E)=34.444 E(BOND)=4882.642 E(ANGL)=3316.998 | | E(DIHE)=898.862 E(IMPR)=200.026 E(VDW )=3355.050 E(ELEC)=-39040.244 | | E(HARM)=2749.046 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=53.125 | | 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 100 steps ----------------------- | E(kin)+E(total)=2137.363 E(kin)=700.939 temperature=25.722 | | Etotal =1672.107 grad(E)=1.584 E(BOND)=332.112 E(ANGL)=242.057 | | E(DIHE)=6.514 E(IMPR)=11.727 E(VDW )=222.397 E(ELEC)=662.688 | | E(HARM)=795.776 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=7.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1216300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9390.376 E(kin)=13449.780 temperature=493.564 | | Etotal =-22840.156 grad(E)=35.365 E(BOND)=5095.874 E(ANGL)=3439.329 | | E(DIHE)=908.304 E(IMPR)=200.880 E(VDW )=3496.360 E(ELEC)=-39050.204 | | E(HARM)=2995.806 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=59.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9417.793 E(kin)=13620.814 temperature=499.840 | | Etotal =-23038.607 grad(E)=35.094 E(BOND)=5039.688 E(ANGL)=3407.940 | | E(DIHE)=900.418 E(IMPR)=203.066 E(VDW )=3464.368 E(ELEC)=-39072.410 | | E(HARM)=2955.866 E(CDIH)=19.136 E(NCS )=0.000 E(NOE )=43.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.449 E(kin)=161.820 temperature=5.938 | | Etotal =162.590 grad(E)=0.676 E(BOND)=155.947 E(ANGL)=101.362 | | E(DIHE)=6.684 E(IMPR)=5.242 E(VDW )=43.440 E(ELEC)=110.539 | | E(HARM)=30.608 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10105.138 E(kin)=13284.588 temperature=487.502 | | Etotal =-23389.726 grad(E)=34.661 E(BOND)=4934.991 E(ANGL)=3347.312 | | E(DIHE)=899.381 E(IMPR)=201.039 E(VDW )=3391.490 E(ELEC)=-39050.966 | | E(HARM)=2817.986 E(CDIH)=19.186 E(NCS )=0.000 E(NOE )=49.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1811.656 E(kin)=626.735 temperature=22.999 | | Etotal =1390.832 grad(E)=1.385 E(BOND)=295.160 E(ANGL)=210.532 | | E(DIHE)=6.612 E(IMPR)=10.143 E(VDW )=190.416 E(ELEC)=545.045 | | E(HARM)=657.260 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1217368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9645.156 E(kin)=14008.486 temperature=514.066 | | Etotal =-23653.643 grad(E)=33.788 E(BOND)=4600.116 E(ANGL)=3228.957 | | E(DIHE)=892.003 E(IMPR)=216.896 E(VDW )=3479.698 E(ELEC)=-39017.670 | | E(HARM)=2865.849 E(CDIH)=32.300 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)=-9491.362 E(kin)=13679.122 temperature=501.980 | | Etotal =-23170.483 grad(E)=35.011 E(BOND)=5000.080 E(ANGL)=3414.155 | | E(DIHE)=898.533 E(IMPR)=207.877 E(VDW )=3405.144 E(ELEC)=-39096.564 | | E(HARM)=2930.869 E(CDIH)=20.898 E(NCS )=0.000 E(NOE )=48.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.645 E(kin)=147.586 temperature=5.416 | | Etotal =176.232 grad(E)=0.634 E(BOND)=158.738 E(ANGL)=97.220 | | E(DIHE)=4.644 E(IMPR)=7.746 E(VDW )=49.271 E(ELEC)=121.744 | | E(HARM)=43.982 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9951.694 E(kin)=13383.222 temperature=491.121 | | Etotal =-23334.915 grad(E)=34.748 E(BOND)=4951.263 E(ANGL)=3364.023 | | E(DIHE)=899.169 E(IMPR)=202.749 E(VDW )=3394.903 E(ELEC)=-39062.366 | | E(HARM)=2846.207 E(CDIH)=19.614 E(NCS )=0.000 E(NOE )=49.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1591.895 E(kin)=573.784 temperature=21.056 | | Etotal =1211.440 grad(E)=1.250 E(BOND)=269.134 E(ANGL)=190.902 | | E(DIHE)=6.190 E(IMPR)=10.047 E(VDW )=166.840 E(ELEC)=476.341 | | E(HARM)=571.722 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=7.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.01845 -0.01725 0.00927 ang. mom. [amu A/ps] : -44559.04134-271714.50585 526454.61348 kin. ener. [Kcal/mol] : 0.39541 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.04950 -0.02735 -0.00467 ang. mom. [amu A/ps] : 123696.73944-291083.36531 248307.97522 kin. ener. [Kcal/mol] : 1.75884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1217083 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)=-11282.783 E(kin)=13452.702 temperature=493.671 | | Etotal =-24735.485 grad(E)=33.289 E(BOND)=4600.116 E(ANGL)=3228.957 | | E(DIHE)=2676.010 E(IMPR)=216.896 E(VDW )=3479.698 E(ELEC)=-39017.670 | | E(HARM)=0.000 E(CDIH)=32.300 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 | ------------------------------------------------------------------------------- NBONDS: found 1217381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8860.502 E(kin)=13435.137 temperature=493.026 | | Etotal =-22295.639 grad(E)=34.851 E(BOND)=4847.192 E(ANGL)=3674.692 | | E(DIHE)=2546.089 E(IMPR)=262.499 E(VDW )=2696.235 E(ELEC)=-36403.813 | | E(HARM)=0.000 E(CDIH)=26.792 E(NCS )=0.000 E(NOE )=54.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10046.706 E(kin)=13324.894 temperature=488.981 | | Etotal =-23371.599 grad(E)=34.088 E(BOND)=4877.392 E(ANGL)=3462.862 | | E(DIHE)=2576.885 E(IMPR)=237.813 E(VDW )=3337.638 E(ELEC)=-37946.073 | | E(HARM)=0.000 E(CDIH)=25.731 E(NCS )=0.000 E(NOE )=56.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=783.747 E(kin)=143.788 temperature=5.277 | | Etotal =783.305 grad(E)=0.573 E(BOND)=179.405 E(ANGL)=135.227 | | E(DIHE)=29.834 E(IMPR)=13.276 E(VDW )=279.345 E(ELEC)=874.290 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7717.802 E(kin)=13440.382 temperature=493.219 | | Etotal =-21158.183 grad(E)=35.773 E(BOND)=4966.208 E(ANGL)=3919.638 | | E(DIHE)=2532.911 E(IMPR)=281.260 E(VDW )=1494.301 E(ELEC)=-34431.338 | | E(HARM)=0.000 E(CDIH)=19.343 E(NCS )=0.000 E(NOE )=59.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8279.447 E(kin)=13490.853 temperature=495.071 | | Etotal =-21770.300 grad(E)=35.064 E(BOND)=5011.925 E(ANGL)=3773.607 | | E(DIHE)=2536.052 E(IMPR)=273.829 E(VDW )=1999.575 E(ELEC)=-35441.046 | | E(HARM)=0.000 E(CDIH)=24.186 E(NCS )=0.000 E(NOE )=51.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=299.993 E(kin)=136.413 temperature=5.006 | | Etotal =331.945 grad(E)=0.475 E(BOND)=160.355 E(ANGL)=96.775 | | E(DIHE)=14.418 E(IMPR)=16.136 E(VDW )=343.823 E(ELEC)=598.209 | | E(HARM)=0.000 E(CDIH)=3.860 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)=-9163.076 E(kin)=13407.873 temperature=492.026 | | Etotal =-22570.950 grad(E)=34.576 E(BOND)=4944.659 E(ANGL)=3618.234 | | E(DIHE)=2556.468 E(IMPR)=255.821 E(VDW )=2668.607 E(ELEC)=-36693.559 | | E(HARM)=0.000 E(CDIH)=24.959 E(NCS )=0.000 E(NOE )=53.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1064.391 E(kin)=162.873 temperature=5.977 | | Etotal =1001.457 grad(E)=0.717 E(BOND)=182.961 E(ANGL)=194.850 | | E(DIHE)=31.077 E(IMPR)=23.294 E(VDW )=738.733 E(ELEC)=1459.420 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=5.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1200195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7012.532 E(kin)=13615.713 temperature=499.653 | | Etotal =-20628.246 grad(E)=36.521 E(BOND)=5068.893 E(ANGL)=4020.078 | | E(DIHE)=2559.695 E(IMPR)=286.174 E(VDW )=1127.300 E(ELEC)=-33792.361 | | E(HARM)=0.000 E(CDIH)=31.049 E(NCS )=0.000 E(NOE )=70.927 | | 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)=-7280.019 E(kin)=13546.999 temperature=497.131 | | Etotal =-20827.018 grad(E)=35.624 E(BOND)=5105.420 E(ANGL)=3909.255 | | E(DIHE)=2542.367 E(IMPR)=289.552 E(VDW )=1255.551 E(ELEC)=-34019.185 | | E(HARM)=0.000 E(CDIH)=29.701 E(NCS )=0.000 E(NOE )=60.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.620 E(kin)=139.624 temperature=5.124 | | Etotal =205.290 grad(E)=0.524 E(BOND)=146.463 E(ANGL)=91.295 | | E(DIHE)=15.480 E(IMPR)=12.002 E(VDW )=96.170 E(ELEC)=218.196 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=9.663 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8535.391 E(kin)=13454.249 temperature=493.728 | | Etotal =-21989.639 grad(E)=34.925 E(BOND)=4998.246 E(ANGL)=3715.241 | | E(DIHE)=2551.768 E(IMPR)=267.065 E(VDW )=2197.588 E(ELEC)=-35802.101 | | E(HARM)=0.000 E(CDIH)=26.539 E(NCS )=0.000 E(NOE )=56.015 | | 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 150 steps ----------------------- | E(kin)+E(total)=1247.670 E(kin)=168.774 temperature=6.193 | | Etotal =1165.548 grad(E)=0.824 E(BOND)=187.644 E(ANGL)=216.587 | | E(DIHE)=27.712 E(IMPR)=25.741 E(VDW )=900.343 E(ELEC)=1739.311 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=7.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6774.060 E(kin)=13553.999 temperature=497.388 | | Etotal =-20328.059 grad(E)=36.170 E(BOND)=5229.228 E(ANGL)=3918.670 | | E(DIHE)=2532.373 E(IMPR)=275.544 E(VDW )=1299.447 E(ELEC)=-33675.112 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=73.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6886.958 E(kin)=13593.382 temperature=498.833 | | Etotal =-20480.340 grad(E)=35.865 E(BOND)=5132.827 E(ANGL)=3950.870 | | E(DIHE)=2528.239 E(IMPR)=285.806 E(VDW )=1206.376 E(ELEC)=-33673.577 | | E(HARM)=0.000 E(CDIH)=25.688 E(NCS )=0.000 E(NOE )=63.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.897 E(kin)=135.177 temperature=4.961 | | Etotal =168.733 grad(E)=0.543 E(BOND)=156.666 E(ANGL)=92.623 | | E(DIHE)=12.211 E(IMPR)=7.176 E(VDW )=84.536 E(ELEC)=120.192 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=9.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8123.282 E(kin)=13489.032 temperature=495.004 | | Etotal =-21612.314 grad(E)=35.160 E(BOND)=5031.891 E(ANGL)=3774.148 | | E(DIHE)=2545.886 E(IMPR)=271.750 E(VDW )=1949.785 E(ELEC)=-35269.970 | | E(HARM)=0.000 E(CDIH)=26.327 E(NCS )=0.000 E(NOE )=57.870 | | E(COUP)=0.000 E(CARB)=0.000 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)=1296.224 E(kin)=171.934 temperature=6.309 | | Etotal =1205.453 grad(E)=0.865 E(BOND)=189.578 E(ANGL)=218.489 | | E(DIHE)=26.777 E(IMPR)=23.993 E(VDW )=891.050 E(ELEC)=1766.919 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=8.871 | | 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 1172894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6585.120 E(kin)=13606.361 temperature=499.310 | | Etotal =-20191.482 grad(E)=35.819 E(BOND)=5196.403 E(ANGL)=3898.927 | | E(DIHE)=2516.296 E(IMPR)=302.115 E(VDW )=1149.019 E(ELEC)=-33366.431 | | E(HARM)=0.000 E(CDIH)=36.514 E(NCS )=0.000 E(NOE )=75.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6670.352 E(kin)=13600.722 temperature=499.103 | | Etotal =-20271.074 grad(E)=35.964 E(BOND)=5164.600 E(ANGL)=3951.601 | | E(DIHE)=2521.813 E(IMPR)=293.730 E(VDW )=1200.083 E(ELEC)=-33495.646 | | E(HARM)=0.000 E(CDIH)=25.613 E(NCS )=0.000 E(NOE )=67.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.625 E(kin)=110.898 temperature=4.070 | | Etotal =126.528 grad(E)=0.440 E(BOND)=146.875 E(ANGL)=76.574 | | E(DIHE)=9.196 E(IMPR)=8.628 E(VDW )=42.963 E(ELEC)=135.699 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=8.177 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-7832.696 E(kin)=13511.370 temperature=495.824 | | Etotal =-21344.066 grad(E)=35.321 E(BOND)=5058.433 E(ANGL)=3809.639 | | E(DIHE)=2541.071 E(IMPR)=276.146 E(VDW )=1799.845 E(ELEC)=-34915.105 | | E(HARM)=0.000 E(CDIH)=26.184 E(NCS )=0.000 E(NOE )=59.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1297.230 E(kin)=167.644 temperature=6.152 | | Etotal =1205.622 grad(E)=0.861 E(BOND)=189.431 E(ANGL)=210.715 | | E(DIHE)=26.139 E(IMPR)=23.510 E(VDW )=851.747 E(ELEC)=1733.494 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=9.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1162272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6484.714 E(kin)=13539.296 temperature=496.849 | | Etotal =-20024.010 grad(E)=35.749 E(BOND)=5392.524 E(ANGL)=3864.881 | | E(DIHE)=2518.564 E(IMPR)=296.293 E(VDW )=1258.948 E(ELEC)=-33467.200 | | E(HARM)=0.000 E(CDIH)=31.072 E(NCS )=0.000 E(NOE )=80.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6489.381 E(kin)=13610.780 temperature=499.472 | | Etotal =-20100.161 grad(E)=36.078 E(BOND)=5170.772 E(ANGL)=3976.415 | | E(DIHE)=2515.992 E(IMPR)=302.849 E(VDW )=1150.356 E(ELEC)=-33316.711 | | E(HARM)=0.000 E(CDIH)=24.335 E(NCS )=0.000 E(NOE )=75.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.886 E(kin)=102.766 temperature=3.771 | | Etotal =104.677 grad(E)=0.351 E(BOND)=158.911 E(ANGL)=75.815 | | E(DIHE)=8.595 E(IMPR)=11.222 E(VDW )=45.164 E(ELEC)=113.976 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-7608.810 E(kin)=13527.938 temperature=496.432 | | Etotal =-21136.749 grad(E)=35.447 E(BOND)=5077.156 E(ANGL)=3837.435 | | E(DIHE)=2536.891 E(IMPR)=280.597 E(VDW )=1691.597 E(ELEC)=-34648.706 | | E(HARM)=0.000 E(CDIH)=25.876 E(NCS )=0.000 E(NOE )=62.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1285.807 E(kin)=162.952 temperature=5.980 | | Etotal =1194.989 grad(E)=0.847 E(BOND)=189.380 E(ANGL)=204.504 | | E(DIHE)=25.866 E(IMPR)=24.096 E(VDW )=814.548 E(ELEC)=1691.501 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=10.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6314.469 E(kin)=13754.350 temperature=504.740 | | Etotal =-20068.819 grad(E)=35.892 E(BOND)=5353.078 E(ANGL)=3874.379 | | E(DIHE)=2572.854 E(IMPR)=295.660 E(VDW )=1272.177 E(ELEC)=-33521.245 | | E(HARM)=0.000 E(CDIH)=30.800 E(NCS )=0.000 E(NOE )=53.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6377.719 E(kin)=13610.300 temperature=499.454 | | Etotal =-19988.020 grad(E)=36.178 E(BOND)=5181.640 E(ANGL)=3960.762 | | E(DIHE)=2539.024 E(IMPR)=298.246 E(VDW )=1283.916 E(ELEC)=-33337.107 | | E(HARM)=0.000 E(CDIH)=28.388 E(NCS )=0.000 E(NOE )=57.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.519 E(kin)=94.688 temperature=3.475 | | Etotal =109.078 grad(E)=0.250 E(BOND)=152.219 E(ANGL)=51.807 | | E(DIHE)=20.102 E(IMPR)=3.838 E(VDW )=28.331 E(ELEC)=124.201 | | E(HARM)=0.000 E(CDIH)=8.130 E(NCS )=0.000 E(NOE )=7.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-7432.940 E(kin)=13539.704 temperature=496.863 | | Etotal =-20972.645 grad(E)=35.552 E(BOND)=5092.082 E(ANGL)=3855.053 | | E(DIHE)=2537.196 E(IMPR)=283.118 E(VDW )=1633.356 E(ELEC)=-34461.335 | | E(HARM)=0.000 E(CDIH)=26.235 E(NCS )=0.000 E(NOE )=61.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1266.256 E(kin)=157.707 temperature=5.787 | | Etotal =1177.828 grad(E)=0.830 E(BOND)=188.118 E(ANGL)=195.175 | | E(DIHE)=25.135 E(IMPR)=23.193 E(VDW )=767.575 E(ELEC)=1632.571 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=10.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6342.218 E(kin)=13594.242 temperature=498.865 | | Etotal =-19936.460 grad(E)=36.027 E(BOND)=5369.780 E(ANGL)=3914.071 | | E(DIHE)=2540.248 E(IMPR)=294.905 E(VDW )=1101.719 E(ELEC)=-33247.623 | | E(HARM)=0.000 E(CDIH)=28.337 E(NCS )=0.000 E(NOE )=62.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6376.213 E(kin)=13625.218 temperature=500.002 | | Etotal =-20001.431 grad(E)=36.131 E(BOND)=5179.491 E(ANGL)=3934.497 | | E(DIHE)=2554.665 E(IMPR)=294.515 E(VDW )=1208.368 E(ELEC)=-33261.287 | | E(HARM)=0.000 E(CDIH)=29.308 E(NCS )=0.000 E(NOE )=59.010 | | 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)=32.512 E(kin)=67.512 temperature=2.477 | | Etotal =68.798 grad(E)=0.136 E(BOND)=148.558 E(ANGL)=34.372 | | E(DIHE)=8.563 E(IMPR)=9.852 E(VDW )=68.196 E(ELEC)=167.993 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=2.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-7300.849 E(kin)=13550.394 temperature=497.256 | | Etotal =-20851.243 grad(E)=35.624 E(BOND)=5103.008 E(ANGL)=3864.983 | | E(DIHE)=2539.380 E(IMPR)=284.543 E(VDW )=1580.233 E(ELEC)=-34311.329 | | E(HARM)=0.000 E(CDIH)=26.619 E(NCS )=0.000 E(NOE )=61.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1235.009 E(kin)=152.092 temperature=5.581 | | Etotal =1147.881 grad(E)=0.801 E(BOND)=185.901 E(ANGL)=184.850 | | E(DIHE)=24.399 E(IMPR)=22.294 E(VDW )=732.025 E(ELEC)=1578.977 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=9.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1152775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6237.456 E(kin)=13593.140 temperature=498.824 | | Etotal =-19830.595 grad(E)=36.049 E(BOND)=5370.801 E(ANGL)=3962.317 | | E(DIHE)=2523.437 E(IMPR)=301.460 E(VDW )=1144.958 E(ELEC)=-33221.470 | | E(HARM)=0.000 E(CDIH)=34.962 E(NCS )=0.000 E(NOE )=52.941 | | 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)=-6295.403 E(kin)=13612.791 temperature=499.546 | | Etotal =-19908.194 grad(E)=36.166 E(BOND)=5176.459 E(ANGL)=3920.618 | | E(DIHE)=2539.970 E(IMPR)=296.554 E(VDW )=1174.023 E(ELEC)=-33104.481 | | E(HARM)=0.000 E(CDIH)=25.550 E(NCS )=0.000 E(NOE )=63.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.468 E(kin)=58.397 temperature=2.143 | | Etotal =64.398 grad(E)=0.138 E(BOND)=135.465 E(ANGL)=46.713 | | E(DIHE)=12.490 E(IMPR)=6.681 E(VDW )=37.855 E(ELEC)=106.283 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-7189.133 E(kin)=13557.327 temperature=497.510 | | Etotal =-20746.460 grad(E)=35.684 E(BOND)=5111.170 E(ANGL)=3871.165 | | E(DIHE)=2539.445 E(IMPR)=285.877 E(VDW )=1535.098 E(ELEC)=-34177.235 | | E(HARM)=0.000 E(CDIH)=26.500 E(NCS )=0.000 E(NOE )=61.519 | | 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 450 steps ----------------------- | E(kin)+E(total)=1206.531 E(kin)=146.032 temperature=5.359 | | Etotal =1122.285 grad(E)=0.776 E(BOND)=182.458 E(ANGL)=175.844 | | E(DIHE)=23.378 E(IMPR)=21.471 E(VDW )=701.981 E(ELEC)=1536.637 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=9.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6184.878 E(kin)=13596.105 temperature=498.933 | | Etotal =-19780.983 grad(E)=36.170 E(BOND)=5342.372 E(ANGL)=3970.917 | | E(DIHE)=2557.285 E(IMPR)=285.391 E(VDW )=1131.808 E(ELEC)=-33150.327 | | E(HARM)=0.000 E(CDIH)=23.691 E(NCS )=0.000 E(NOE )=57.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6188.046 E(kin)=13618.845 temperature=499.768 | | Etotal =-19806.891 grad(E)=36.234 E(BOND)=5191.237 E(ANGL)=3963.722 | | E(DIHE)=2563.278 E(IMPR)=295.797 E(VDW )=1105.594 E(ELEC)=-33012.500 | | E(HARM)=0.000 E(CDIH)=29.344 E(NCS )=0.000 E(NOE )=56.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.549 E(kin)=59.700 temperature=2.191 | | Etotal =61.734 grad(E)=0.226 E(BOND)=140.649 E(ANGL)=54.883 | | E(DIHE)=18.525 E(IMPR)=6.752 E(VDW )=32.003 E(ELEC)=117.866 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-7089.024 E(kin)=13563.478 temperature=497.736 | | Etotal =-20652.503 grad(E)=35.739 E(BOND)=5119.176 E(ANGL)=3880.421 | | E(DIHE)=2541.829 E(IMPR)=286.869 E(VDW )=1492.148 E(ELEC)=-34060.761 | | E(HARM)=0.000 E(CDIH)=26.784 E(NCS )=0.000 E(NOE )=61.031 | | 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 500 steps ----------------------- | E(kin)+E(total)=1183.383 E(kin)=141.031 temperature=5.175 | | Etotal =1101.546 grad(E)=0.758 E(BOND)=180.325 E(ANGL)=170.003 | | E(DIHE)=24.028 E(IMPR)=20.696 E(VDW )=678.384 E(ELEC)=1499.538 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=9.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1153281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6225.199 E(kin)=13584.875 temperature=498.521 | | Etotal =-19810.074 grad(E)=36.390 E(BOND)=5343.988 E(ANGL)=3902.080 | | E(DIHE)=2514.085 E(IMPR)=296.057 E(VDW )=1121.576 E(ELEC)=-33084.100 | | E(HARM)=0.000 E(CDIH)=28.157 E(NCS )=0.000 E(NOE )=68.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6215.489 E(kin)=13630.583 temperature=500.198 | | Etotal =-19846.072 grad(E)=36.225 E(BOND)=5180.286 E(ANGL)=3922.769 | | E(DIHE)=2530.116 E(IMPR)=291.428 E(VDW )=1099.001 E(ELEC)=-32958.847 | | E(HARM)=0.000 E(CDIH)=24.443 E(NCS )=0.000 E(NOE )=64.732 | | 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)=23.232 E(kin)=50.119 temperature=1.839 | | Etotal =50.634 grad(E)=0.166 E(BOND)=122.381 E(ANGL)=48.028 | | E(DIHE)=18.567 E(IMPR)=11.473 E(VDW )=31.755 E(ELEC)=109.527 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=7.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-7009.612 E(kin)=13569.579 temperature=497.960 | | Etotal =-20579.191 grad(E)=35.783 E(BOND)=5124.732 E(ANGL)=3884.271 | | E(DIHE)=2540.764 E(IMPR)=287.284 E(VDW )=1456.407 E(ELEC)=-33960.587 | | E(HARM)=0.000 E(CDIH)=26.572 E(NCS )=0.000 E(NOE )=61.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=1155.941 E(kin)=136.682 temperature=5.016 | | Etotal =1075.673 grad(E)=0.737 E(BOND)=176.723 E(ANGL)=163.192 | | E(DIHE)=23.823 E(IMPR)=20.077 E(VDW )=656.683 E(ELEC)=1464.798 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1155874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6196.063 E(kin)=13788.473 temperature=505.993 | | Etotal =-19984.536 grad(E)=36.177 E(BOND)=5143.451 E(ANGL)=3923.168 | | E(DIHE)=2509.728 E(IMPR)=295.228 E(VDW )=1240.770 E(ELEC)=-33177.065 | | E(HARM)=0.000 E(CDIH)=23.902 E(NCS )=0.000 E(NOE )=56.282 | | 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)=-6214.323 E(kin)=13627.512 temperature=500.086 | | Etotal =-19841.836 grad(E)=36.208 E(BOND)=5190.395 E(ANGL)=3938.897 | | E(DIHE)=2520.131 E(IMPR)=291.693 E(VDW )=1247.680 E(ELEC)=-33124.564 | | E(HARM)=0.000 E(CDIH)=25.557 E(NCS )=0.000 E(NOE )=68.375 | | 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)=27.503 E(kin)=64.171 temperature=2.355 | | Etotal =67.803 grad(E)=0.199 E(BOND)=112.852 E(ANGL)=54.077 | | E(DIHE)=10.949 E(IMPR)=8.680 E(VDW )=69.288 E(ELEC)=117.104 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=10.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-6943.338 E(kin)=13574.407 temperature=498.137 | | Etotal =-20517.745 grad(E)=35.819 E(BOND)=5130.204 E(ANGL)=3888.823 | | E(DIHE)=2539.044 E(IMPR)=287.651 E(VDW )=1439.013 E(ELEC)=-33890.919 | | E(HARM)=0.000 E(CDIH)=26.487 E(NCS )=0.000 E(NOE )=61.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=1128.374 E(kin)=133.134 temperature=4.886 | | Etotal =1050.031 grad(E)=0.718 E(BOND)=173.260 E(ANGL)=157.747 | | E(DIHE)=23.722 E(IMPR)=19.423 E(VDW )=631.684 E(ELEC)=1421.747 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=9.645 | | 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 1158740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-6210.465 E(kin)=13661.570 temperature=501.336 | | Etotal =-19872.035 grad(E)=36.220 E(BOND)=5146.834 E(ANGL)=3887.550 | | E(DIHE)=2511.655 E(IMPR)=297.486 E(VDW )=1416.179 E(ELEC)=-33210.327 | | E(HARM)=0.000 E(CDIH)=26.413 E(NCS )=0.000 E(NOE )=52.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6213.694 E(kin)=13622.846 temperature=499.915 | | Etotal =-19836.540 grad(E)=36.222 E(BOND)=5181.801 E(ANGL)=3904.652 | | E(DIHE)=2505.201 E(IMPR)=303.288 E(VDW )=1269.784 E(ELEC)=-33095.613 | | E(HARM)=0.000 E(CDIH)=25.180 E(NCS )=0.000 E(NOE )=69.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.944 E(kin)=61.968 temperature=2.274 | | Etotal =61.060 grad(E)=0.162 E(BOND)=125.598 E(ANGL)=44.561 | | E(DIHE)=6.608 E(IMPR)=6.218 E(VDW )=56.450 E(ELEC)=123.566 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=6.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-6887.212 E(kin)=13578.133 temperature=498.274 | | Etotal =-20465.344 grad(E)=35.850 E(BOND)=5134.173 E(ANGL)=3890.041 | | E(DIHE)=2536.441 E(IMPR)=288.854 E(VDW )=1425.996 E(ELEC)=-33829.741 | | E(HARM)=0.000 E(CDIH)=26.387 E(NCS )=0.000 E(NOE )=62.507 | | 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 650 steps ----------------------- | E(kin)+E(total)=1101.422 E(kin)=129.705 temperature=4.760 | | Etotal =1025.178 grad(E)=0.700 E(BOND)=170.624 E(ANGL)=152.120 | | E(DIHE)=24.579 E(IMPR)=19.198 E(VDW )=608.777 E(ELEC)=1382.737 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=9.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-6308.627 E(kin)=13694.813 temperature=502.555 | | Etotal =-20003.440 grad(E)=36.012 E(BOND)=5018.571 E(ANGL)=3918.735 | | E(DIHE)=2530.046 E(IMPR)=291.262 E(VDW )=1286.562 E(ELEC)=-33114.348 | | E(HARM)=0.000 E(CDIH)=22.644 E(NCS )=0.000 E(NOE )=43.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6268.090 E(kin)=13638.208 temperature=500.478 | | Etotal =-19906.298 grad(E)=36.194 E(BOND)=5172.168 E(ANGL)=3873.050 | | E(DIHE)=2519.745 E(IMPR)=292.714 E(VDW )=1341.481 E(ELEC)=-33193.055 | | E(HARM)=0.000 E(CDIH)=27.926 E(NCS )=0.000 E(NOE )=59.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.979 E(kin)=73.015 temperature=2.679 | | Etotal =82.272 grad(E)=0.149 E(BOND)=147.300 E(ANGL)=50.862 | | E(DIHE)=13.480 E(IMPR)=7.167 E(VDW )=35.061 E(ELEC)=106.089 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=8.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-6842.989 E(kin)=13582.424 temperature=498.431 | | Etotal =-20425.412 grad(E)=35.874 E(BOND)=5136.887 E(ANGL)=3888.827 | | E(DIHE)=2535.248 E(IMPR)=289.130 E(VDW )=1419.959 E(ELEC)=-33784.264 | | E(HARM)=0.000 E(CDIH)=26.496 E(NCS )=0.000 E(NOE )=62.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=1073.346 E(kin)=127.443 temperature=4.677 | | Etotal =998.565 grad(E)=0.681 E(BOND)=169.348 E(ANGL)=147.280 | | E(DIHE)=24.340 E(IMPR)=18.625 E(VDW )=587.111 E(ELEC)=1342.789 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=9.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-6237.567 E(kin)=13566.402 temperature=497.843 | | Etotal =-19803.969 grad(E)=36.275 E(BOND)=5120.611 E(ANGL)=4035.199 | | E(DIHE)=2463.364 E(IMPR)=317.774 E(VDW )=1197.101 E(ELEC)=-33037.782 | | E(HARM)=0.000 E(CDIH)=29.074 E(NCS )=0.000 E(NOE )=70.690 | | 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)=-6300.372 E(kin)=13614.032 temperature=499.591 | | Etotal =-19914.404 grad(E)=36.156 E(BOND)=5162.750 E(ANGL)=3919.891 | | E(DIHE)=2482.905 E(IMPR)=290.941 E(VDW )=1242.672 E(ELEC)=-33104.461 | | E(HARM)=0.000 E(CDIH)=28.152 E(NCS )=0.000 E(NOE )=62.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.149 E(kin)=76.830 temperature=2.819 | | Etotal =79.015 grad(E)=0.181 E(BOND)=137.671 E(ANGL)=55.117 | | E(DIHE)=16.744 E(IMPR)=11.713 E(VDW )=30.128 E(ELEC)=94.568 | | E(HARM)=0.000 E(CDIH)=8.588 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-6806.814 E(kin)=13584.531 temperature=498.508 | | Etotal =-20391.345 grad(E)=35.893 E(BOND)=5138.611 E(ANGL)=3890.898 | | E(DIHE)=2531.759 E(IMPR)=289.250 E(VDW )=1408.140 E(ELEC)=-33738.944 | | E(HARM)=0.000 E(CDIH)=26.607 E(NCS )=0.000 E(NOE )=62.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=1045.765 E(kin)=124.959 temperature=4.586 | | Etotal =973.304 grad(E)=0.663 E(BOND)=167.547 E(ANGL)=143.206 | | E(DIHE)=27.242 E(IMPR)=18.252 E(VDW )=568.977 E(ELEC)=1308.521 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-6282.309 E(kin)=13651.468 temperature=500.965 | | Etotal =-19933.778 grad(E)=35.888 E(BOND)=5010.511 E(ANGL)=3870.824 | | E(DIHE)=2506.770 E(IMPR)=291.820 E(VDW )=1215.944 E(ELEC)=-32911.611 | | E(HARM)=0.000 E(CDIH)=18.936 E(NCS )=0.000 E(NOE )=63.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6314.203 E(kin)=13632.438 temperature=500.267 | | Etotal =-19946.641 grad(E)=36.077 E(BOND)=5131.813 E(ANGL)=3886.161 | | E(DIHE)=2482.739 E(IMPR)=290.500 E(VDW )=1225.303 E(ELEC)=-33048.583 | | E(HARM)=0.000 E(CDIH)=24.922 E(NCS )=0.000 E(NOE )=60.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.995 E(kin)=81.280 temperature=2.983 | | Etotal =82.882 grad(E)=0.147 E(BOND)=132.923 E(ANGL)=65.601 | | E(DIHE)=16.251 E(IMPR)=11.380 E(VDW )=26.096 E(ELEC)=114.980 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=9.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-6776.026 E(kin)=13587.525 temperature=498.618 | | Etotal =-20363.551 grad(E)=35.905 E(BOND)=5138.186 E(ANGL)=3890.602 | | E(DIHE)=2528.695 E(IMPR)=289.328 E(VDW )=1396.713 E(ELEC)=-33695.796 | | E(HARM)=0.000 E(CDIH)=26.502 E(NCS )=0.000 E(NOE )=62.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=1019.625 E(kin)=123.232 temperature=4.522 | | Etotal =948.752 grad(E)=0.645 E(BOND)=165.603 E(ANGL)=139.630 | | E(DIHE)=29.207 E(IMPR)=17.902 E(VDW )=552.723 E(ELEC)=1278.267 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=9.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-6140.657 E(kin)=13488.792 temperature=494.995 | | Etotal =-19629.449 grad(E)=36.374 E(BOND)=5132.009 E(ANGL)=3970.296 | | E(DIHE)=2485.670 E(IMPR)=308.761 E(VDW )=1158.868 E(ELEC)=-32795.389 | | E(HARM)=0.000 E(CDIH)=33.114 E(NCS )=0.000 E(NOE )=77.221 | | 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)=-6218.487 E(kin)=13604.916 temperature=499.257 | | Etotal =-19823.403 grad(E)=36.098 E(BOND)=5134.854 E(ANGL)=3897.005 | | E(DIHE)=2489.259 E(IMPR)=301.902 E(VDW )=1203.313 E(ELEC)=-32947.389 | | E(HARM)=0.000 E(CDIH)=27.607 E(NCS )=0.000 E(NOE )=70.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.985 E(kin)=71.273 temperature=2.615 | | Etotal =78.288 grad(E)=0.220 E(BOND)=138.552 E(ANGL)=64.768 | | E(DIHE)=12.392 E(IMPR)=6.875 E(VDW )=51.321 E(ELEC)=117.276 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=6.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-6743.230 E(kin)=13588.548 temperature=498.656 | | Etotal =-20331.778 grad(E)=35.916 E(BOND)=5137.990 E(ANGL)=3890.978 | | E(DIHE)=2526.375 E(IMPR)=290.068 E(VDW )=1385.336 E(ELEC)=-33651.772 | | E(HARM)=0.000 E(CDIH)=26.567 E(NCS )=0.000 E(NOE )=62.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=997.864 E(kin)=120.865 temperature=4.435 | | Etotal =929.351 grad(E)=0.630 E(BOND)=164.137 E(ANGL)=136.377 | | E(DIHE)=29.967 E(IMPR)=17.697 E(VDW )=538.292 E(ELEC)=1252.864 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=9.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1166618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-6189.082 E(kin)=13644.964 temperature=500.726 | | Etotal =-19834.046 grad(E)=36.304 E(BOND)=4974.709 E(ANGL)=3865.187 | | E(DIHE)=2538.167 E(IMPR)=316.043 E(VDW )=1349.190 E(ELEC)=-32968.437 | | E(HARM)=0.000 E(CDIH)=27.852 E(NCS )=0.000 E(NOE )=63.244 | | 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)=-6213.710 E(kin)=13635.877 temperature=500.393 | | Etotal =-19849.587 grad(E)=36.011 E(BOND)=5119.237 E(ANGL)=3939.519 | | E(DIHE)=2528.279 E(IMPR)=305.050 E(VDW )=1207.958 E(ELEC)=-33041.990 | | E(HARM)=0.000 E(CDIH)=27.291 E(NCS )=0.000 E(NOE )=65.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.382 E(kin)=70.502 temperature=2.587 | | Etotal =82.617 grad(E)=0.161 E(BOND)=133.659 E(ANGL)=61.903 | | E(DIHE)=19.448 E(IMPR)=9.307 E(VDW )=69.218 E(ELEC)=137.715 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-6713.812 E(kin)=13591.178 temperature=498.752 | | Etotal =-20304.989 grad(E)=35.921 E(BOND)=5136.948 E(ANGL)=3893.675 | | E(DIHE)=2526.481 E(IMPR)=290.900 E(VDW )=1375.482 E(ELEC)=-33617.895 | | E(HARM)=0.000 E(CDIH)=26.607 E(NCS )=0.000 E(NOE )=62.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=977.420 E(kin)=119.124 temperature=4.371 | | Etotal =910.104 grad(E)=0.613 E(BOND)=162.651 E(ANGL)=133.798 | | E(DIHE)=29.484 E(IMPR)=17.674 E(VDW )=524.955 E(ELEC)=1225.981 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=9.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6310.689 E(kin)=13682.182 temperature=502.092 | | Etotal =-19992.872 grad(E)=35.937 E(BOND)=4897.416 E(ANGL)=3867.300 | | E(DIHE)=2516.448 E(IMPR)=318.902 E(VDW )=1230.061 E(ELEC)=-32908.118 | | E(HARM)=0.000 E(CDIH)=24.565 E(NCS )=0.000 E(NOE )=60.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6266.440 E(kin)=13640.999 temperature=500.581 | | Etotal =-19907.439 grad(E)=35.928 E(BOND)=5106.796 E(ANGL)=3923.422 | | E(DIHE)=2513.403 E(IMPR)=312.731 E(VDW )=1259.506 E(ELEC)=-33111.603 | | E(HARM)=0.000 E(CDIH)=27.301 E(NCS )=0.000 E(NOE )=61.006 | | 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)=38.739 E(kin)=69.716 temperature=2.558 | | Etotal =76.128 grad(E)=0.232 E(BOND)=138.829 E(ANGL)=59.011 | | E(DIHE)=9.485 E(IMPR)=5.240 E(VDW )=32.908 E(ELEC)=100.608 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=8.623 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-6690.266 E(kin)=13593.800 temperature=498.849 | | Etotal =-20284.066 grad(E)=35.922 E(BOND)=5135.361 E(ANGL)=3895.241 | | E(DIHE)=2525.793 E(IMPR)=292.049 E(VDW )=1369.378 E(ELEC)=-33591.248 | | E(HARM)=0.000 E(CDIH)=26.643 E(NCS )=0.000 E(NOE )=62.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=956.622 E(kin)=117.572 temperature=4.315 | | Etotal =890.439 grad(E)=0.599 E(BOND)=161.625 E(ANGL)=131.099 | | E(DIHE)=28.928 E(IMPR)=17.920 E(VDW )=511.665 E(ELEC)=1198.848 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=9.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6198.007 E(kin)=13744.874 temperature=504.393 | | Etotal =-19942.881 grad(E)=35.711 E(BOND)=4871.931 E(ANGL)=3967.892 | | E(DIHE)=2494.759 E(IMPR)=300.031 E(VDW )=1137.944 E(ELEC)=-32820.443 | | E(HARM)=0.000 E(CDIH)=27.308 E(NCS )=0.000 E(NOE )=77.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6254.284 E(kin)=13612.812 temperature=499.546 | | Etotal =-19867.096 grad(E)=35.882 E(BOND)=5106.952 E(ANGL)=3912.824 | | E(DIHE)=2508.862 E(IMPR)=310.710 E(VDW )=1230.099 E(ELEC)=-33027.594 | | E(HARM)=0.000 E(CDIH)=23.260 E(NCS )=0.000 E(NOE )=67.790 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.457 E(kin)=71.909 temperature=2.639 | | Etotal =89.114 grad(E)=0.221 E(BOND)=125.989 E(ANGL)=58.083 | | E(DIHE)=19.534 E(IMPR)=5.990 E(VDW )=45.350 E(ELEC)=115.388 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=6.393 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-6668.467 E(kin)=13594.750 temperature=498.884 | | Etotal =-20263.217 grad(E)=35.920 E(BOND)=5133.941 E(ANGL)=3896.120 | | E(DIHE)=2524.946 E(IMPR)=292.982 E(VDW )=1362.414 E(ELEC)=-33563.066 | | E(HARM)=0.000 E(CDIH)=26.474 E(NCS )=0.000 E(NOE )=62.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=937.330 E(kin)=115.792 temperature=4.249 | | Etotal =872.865 grad(E)=0.586 E(BOND)=160.151 E(ANGL)=128.495 | | E(DIHE)=28.769 E(IMPR)=17.984 E(VDW )=499.735 E(ELEC)=1175.215 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=9.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1169896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6206.063 E(kin)=13715.025 temperature=503.297 | | Etotal =-19921.088 grad(E)=35.678 E(BOND)=4944.884 E(ANGL)=3981.439 | | E(DIHE)=2494.636 E(IMPR)=303.856 E(VDW )=1235.891 E(ELEC)=-32961.975 | | E(HARM)=0.000 E(CDIH)=21.223 E(NCS )=0.000 E(NOE )=58.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6267.546 E(kin)=13624.325 temperature=499.969 | | Etotal =-19891.871 grad(E)=35.907 E(BOND)=5089.444 E(ANGL)=3937.337 | | E(DIHE)=2492.095 E(IMPR)=307.984 E(VDW )=1229.601 E(ELEC)=-33036.210 | | E(HARM)=0.000 E(CDIH)=26.008 E(NCS )=0.000 E(NOE )=61.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.711 E(kin)=57.715 temperature=2.118 | | Etotal =64.461 grad(E)=0.204 E(BOND)=103.307 E(ANGL)=59.582 | | E(DIHE)=7.654 E(IMPR)=14.479 E(VDW )=50.383 E(ELEC)=91.924 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=4.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-6649.375 E(kin)=13596.159 temperature=498.935 | | Etotal =-20245.534 grad(E)=35.919 E(BOND)=5131.822 E(ANGL)=3898.083 | | E(DIHE)=2523.382 E(IMPR)=293.697 E(VDW )=1356.089 E(ELEC)=-33537.977 | | E(HARM)=0.000 E(CDIH)=26.452 E(NCS )=0.000 E(NOE )=62.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=918.742 E(kin)=113.875 temperature=4.179 | | Etotal =855.607 grad(E)=0.574 E(BOND)=158.193 E(ANGL)=126.376 | | E(DIHE)=28.983 E(IMPR)=18.116 E(VDW )=488.635 E(ELEC)=1152.542 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=9.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6237.330 E(kin)=13662.171 temperature=501.358 | | Etotal =-19899.501 grad(E)=35.672 E(BOND)=4987.796 E(ANGL)=3942.419 | | E(DIHE)=2484.664 E(IMPR)=292.446 E(VDW )=1075.311 E(ELEC)=-32769.035 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=64.000 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6269.706 E(kin)=13628.400 temperature=500.118 | | Etotal =-19898.106 grad(E)=35.804 E(BOND)=5072.796 E(ANGL)=3928.075 | | E(DIHE)=2486.558 E(IMPR)=305.677 E(VDW )=1156.112 E(ELEC)=-32937.864 | | E(HARM)=0.000 E(CDIH)=28.509 E(NCS )=0.000 E(NOE )=62.031 | | 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)=31.375 E(kin)=66.491 temperature=2.440 | | Etotal =70.041 grad(E)=0.258 E(BOND)=124.274 E(ANGL)=52.477 | | E(DIHE)=7.462 E(IMPR)=9.524 E(VDW )=36.516 E(ELEC)=126.123 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=9.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-6632.118 E(kin)=13597.624 temperature=498.989 | | Etotal =-20229.742 grad(E)=35.914 E(BOND)=5129.139 E(ANGL)=3899.446 | | E(DIHE)=2521.708 E(IMPR)=294.241 E(VDW )=1346.999 E(ELEC)=-33510.699 | | E(HARM)=0.000 E(CDIH)=26.545 E(NCS )=0.000 E(NOE )=62.878 | | 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 1100 steps ----------------------- | E(kin)+E(total)=901.121 E(kin)=112.358 temperature=4.123 | | Etotal =839.195 grad(E)=0.564 E(BOND)=157.292 E(ANGL)=124.134 | | E(DIHE)=29.380 E(IMPR)=17.990 E(VDW )=479.277 E(ELEC)=1133.280 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=9.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6329.348 E(kin)=13548.554 temperature=497.188 | | Etotal =-19877.902 grad(E)=35.863 E(BOND)=5034.523 E(ANGL)=3954.751 | | E(DIHE)=2486.824 E(IMPR)=304.546 E(VDW )=1139.404 E(ELEC)=-32877.868 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=61.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6292.164 E(kin)=13635.398 temperature=500.375 | | Etotal =-19927.562 grad(E)=35.735 E(BOND)=5055.905 E(ANGL)=3932.155 | | E(DIHE)=2478.684 E(IMPR)=290.512 E(VDW )=1102.459 E(ELEC)=-32878.222 | | E(HARM)=0.000 E(CDIH)=25.129 E(NCS )=0.000 E(NOE )=65.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.019 E(kin)=55.914 temperature=2.052 | | Etotal =76.605 grad(E)=0.218 E(BOND)=103.806 E(ANGL)=52.360 | | E(DIHE)=5.609 E(IMPR)=8.940 E(VDW )=20.425 E(ELEC)=86.270 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=4.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-6617.337 E(kin)=13599.267 temperature=499.049 | | Etotal =-20216.604 grad(E)=35.906 E(BOND)=5125.955 E(ANGL)=3900.868 | | E(DIHE)=2519.837 E(IMPR)=294.079 E(VDW )=1336.367 E(ELEC)=-33483.200 | | E(HARM)=0.000 E(CDIH)=26.484 E(NCS )=0.000 E(NOE )=63.006 | | 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 1150 steps ----------------------- | E(kin)+E(total)=884.116 E(kin)=110.773 temperature=4.065 | | Etotal =823.214 grad(E)=0.555 E(BOND)=156.066 E(ANGL)=122.077 | | E(DIHE)=30.067 E(IMPR)=17.709 E(VDW )=471.407 E(ELEC)=1115.994 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=8.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6211.496 E(kin)=13495.764 temperature=495.251 | | Etotal =-19707.260 grad(E)=36.281 E(BOND)=5246.572 E(ANGL)=3899.035 | | E(DIHE)=2531.795 E(IMPR)=279.543 E(VDW )=1270.595 E(ELEC)=-33023.733 | | E(HARM)=0.000 E(CDIH)=19.150 E(NCS )=0.000 E(NOE )=69.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6227.578 E(kin)=13611.729 temperature=499.507 | | Etotal =-19839.308 grad(E)=35.777 E(BOND)=5068.565 E(ANGL)=3894.986 | | E(DIHE)=2505.362 E(IMPR)=297.002 E(VDW )=1232.669 E(ELEC)=-32921.121 | | E(HARM)=0.000 E(CDIH)=26.475 E(NCS )=0.000 E(NOE )=56.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.258 E(kin)=52.932 temperature=1.942 | | Etotal =51.618 grad(E)=0.224 E(BOND)=108.206 E(ANGL)=51.635 | | E(DIHE)=13.609 E(IMPR)=7.529 E(VDW )=43.968 E(ELEC)=55.886 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=3.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6601.097 E(kin)=13599.786 temperature=499.068 | | Etotal =-20200.883 grad(E)=35.901 E(BOND)=5123.564 E(ANGL)=3900.623 | | E(DIHE)=2519.234 E(IMPR)=294.201 E(VDW )=1332.047 E(ELEC)=-33459.780 | | E(HARM)=0.000 E(CDIH)=26.484 E(NCS )=0.000 E(NOE )=62.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=869.019 E(kin)=109.006 temperature=4.000 | | Etotal =809.469 grad(E)=0.546 E(BOND)=154.794 E(ANGL)=119.977 | | E(DIHE)=29.706 E(IMPR)=17.414 E(VDW )=462.034 E(ELEC)=1098.314 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=8.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6131.071 E(kin)=13536.168 temperature=496.734 | | Etotal =-19667.239 grad(E)=36.182 E(BOND)=5199.253 E(ANGL)=3952.361 | | E(DIHE)=2535.913 E(IMPR)=298.177 E(VDW )=1119.698 E(ELEC)=-32868.231 | | E(HARM)=0.000 E(CDIH)=39.951 E(NCS )=0.000 E(NOE )=55.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6225.499 E(kin)=13614.740 temperature=499.617 | | Etotal =-19840.239 grad(E)=35.804 E(BOND)=5060.042 E(ANGL)=3920.252 | | E(DIHE)=2529.089 E(IMPR)=292.845 E(VDW )=1188.105 E(ELEC)=-32915.854 | | E(HARM)=0.000 E(CDIH)=26.004 E(NCS )=0.000 E(NOE )=59.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.074 E(kin)=58.442 temperature=2.145 | | Etotal =71.456 grad(E)=0.183 E(BOND)=82.144 E(ANGL)=52.233 | | E(DIHE)=13.481 E(IMPR)=6.334 E(VDW )=50.419 E(ELEC)=94.050 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6586.073 E(kin)=13600.384 temperature=499.090 | | Etotal =-20186.457 grad(E)=35.897 E(BOND)=5121.023 E(ANGL)=3901.408 | | E(DIHE)=2519.629 E(IMPR)=294.147 E(VDW )=1326.289 E(ELEC)=-33438.023 | | E(HARM)=0.000 E(CDIH)=26.464 E(NCS )=0.000 E(NOE )=62.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=854.655 E(kin)=107.481 temperature=3.944 | | Etotal =796.385 grad(E)=0.536 E(BOND)=153.061 E(ANGL)=118.079 | | E(DIHE)=29.294 E(IMPR)=17.111 E(VDW )=453.689 E(ELEC)=1081.553 | | E(HARM)=0.000 E(CDIH)=6.110 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 | ------------------------------------------------------------------------------- NBONDS: found 1170415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-6228.278 E(kin)=13669.333 temperature=501.620 | | Etotal =-19897.610 grad(E)=35.595 E(BOND)=5089.684 E(ANGL)=3875.834 | | E(DIHE)=2480.769 E(IMPR)=300.414 E(VDW )=1016.415 E(ELEC)=-32742.397 | | E(HARM)=0.000 E(CDIH)=28.610 E(NCS )=0.000 E(NOE )=53.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6213.449 E(kin)=13638.494 temperature=500.489 | | Etotal =-19851.943 grad(E)=35.839 E(BOND)=5061.061 E(ANGL)=3900.516 | | E(DIHE)=2498.153 E(IMPR)=295.671 E(VDW )=1069.094 E(ELEC)=-32763.153 | | E(HARM)=0.000 E(CDIH)=28.596 E(NCS )=0.000 E(NOE )=58.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.373 E(kin)=55.759 temperature=2.046 | | Etotal =54.279 grad(E)=0.178 E(BOND)=94.057 E(ANGL)=48.536 | | E(DIHE)=16.713 E(IMPR)=14.965 E(VDW )=35.787 E(ELEC)=83.995 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=7.502 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-6571.741 E(kin)=13601.850 temperature=499.144 | | Etotal =-20173.591 grad(E)=35.895 E(BOND)=5118.716 E(ANGL)=3901.374 | | E(DIHE)=2518.803 E(IMPR)=294.205 E(VDW )=1316.397 E(ELEC)=-33412.067 | | E(HARM)=0.000 E(CDIH)=26.546 E(NCS )=0.000 E(NOE )=62.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=841.146 E(kin)=106.213 temperature=3.898 | | Etotal =783.637 grad(E)=0.527 E(BOND)=151.657 E(ANGL)=116.176 | | E(DIHE)=29.205 E(IMPR)=17.036 E(VDW )=447.674 E(ELEC)=1068.589 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=8.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1171600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-6203.838 E(kin)=13545.470 temperature=497.075 | | Etotal =-19749.308 grad(E)=36.031 E(BOND)=5159.303 E(ANGL)=3891.538 | | E(DIHE)=2468.526 E(IMPR)=291.561 E(VDW )=1055.126 E(ELEC)=-32718.338 | | E(HARM)=0.000 E(CDIH)=17.600 E(NCS )=0.000 E(NOE )=85.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6181.521 E(kin)=13621.288 temperature=499.857 | | Etotal =-19802.808 grad(E)=35.882 E(BOND)=5061.452 E(ANGL)=3901.379 | | E(DIHE)=2490.994 E(IMPR)=293.914 E(VDW )=999.328 E(ELEC)=-32640.593 | | E(HARM)=0.000 E(CDIH)=31.394 E(NCS )=0.000 E(NOE )=59.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.232 E(kin)=62.952 temperature=2.310 | | Etotal =66.048 grad(E)=0.113 E(BOND)=96.229 E(ANGL)=61.628 | | E(DIHE)=9.440 E(IMPR)=5.937 E(VDW )=33.400 E(ELEC)=70.461 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=9.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6557.289 E(kin)=13602.570 temperature=499.170 | | Etotal =-20159.859 grad(E)=35.894 E(BOND)=5116.596 E(ANGL)=3901.374 | | E(DIHE)=2517.773 E(IMPR)=294.195 E(VDW )=1304.653 E(ELEC)=-33383.494 | | E(HARM)=0.000 E(CDIH)=26.726 E(NCS )=0.000 E(NOE )=62.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=828.740 E(kin)=104.993 temperature=3.853 | | Etotal =772.275 grad(E)=0.518 E(BOND)=150.359 E(ANGL)=114.620 | | E(DIHE)=29.193 E(IMPR)=16.757 E(VDW )=443.415 E(ELEC)=1058.773 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=9.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-6209.645 E(kin)=13582.743 temperature=498.443 | | Etotal =-19792.388 grad(E)=35.970 E(BOND)=5015.698 E(ANGL)=3979.758 | | E(DIHE)=2493.724 E(IMPR)=294.471 E(VDW )=1081.302 E(ELEC)=-32748.583 | | E(HARM)=0.000 E(CDIH)=28.269 E(NCS )=0.000 E(NOE )=62.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6151.640 E(kin)=13626.532 temperature=500.050 | | Etotal =-19778.172 grad(E)=35.937 E(BOND)=5069.213 E(ANGL)=3885.556 | | E(DIHE)=2480.342 E(IMPR)=291.895 E(VDW )=1103.149 E(ELEC)=-32701.546 | | E(HARM)=0.000 E(CDIH)=27.252 E(NCS )=0.000 E(NOE )=65.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.951 E(kin)=67.814 temperature=2.489 | | Etotal =75.139 grad(E)=0.136 E(BOND)=90.905 E(ANGL)=54.078 | | E(DIHE)=13.636 E(IMPR)=10.016 E(VDW )=32.834 E(ELEC)=81.007 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=8.775 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-6542.801 E(kin)=13603.426 temperature=499.202 | | Etotal =-20146.227 grad(E)=35.896 E(BOND)=5114.903 E(ANGL)=3900.809 | | E(DIHE)=2516.436 E(IMPR)=294.112 E(VDW )=1297.457 E(ELEC)=-33359.138 | | E(HARM)=0.000 E(CDIH)=26.745 E(NCS )=0.000 E(NOE )=62.449 | | 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 1400 steps ----------------------- | E(kin)+E(total)=817.321 E(kin)=103.990 temperature=3.816 | | Etotal =761.792 grad(E)=0.509 E(BOND)=148.905 E(ANGL)=113.056 | | E(DIHE)=29.609 E(IMPR)=16.569 E(VDW )=437.071 E(ELEC)=1047.480 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=9.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-6195.805 E(kin)=13639.515 temperature=500.526 | | Etotal =-19835.321 grad(E)=35.917 E(BOND)=5144.919 E(ANGL)=3865.215 | | E(DIHE)=2495.423 E(IMPR)=313.756 E(VDW )=1337.914 E(ELEC)=-33084.797 | | E(HARM)=0.000 E(CDIH)=27.083 E(NCS )=0.000 E(NOE )=65.167 | | 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)=-6221.600 E(kin)=13624.524 temperature=499.976 | | Etotal =-19846.124 grad(E)=35.902 E(BOND)=5056.857 E(ANGL)=3897.300 | | E(DIHE)=2491.444 E(IMPR)=308.571 E(VDW )=1197.996 E(ELEC)=-32882.822 | | E(HARM)=0.000 E(CDIH)=24.126 E(NCS )=0.000 E(NOE )=60.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.846 E(kin)=54.148 temperature=1.987 | | Etotal =58.136 grad(E)=0.188 E(BOND)=88.691 E(ANGL)=67.844 | | E(DIHE)=7.702 E(IMPR)=9.382 E(VDW )=75.829 E(ELEC)=105.321 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=4.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6531.725 E(kin)=13604.153 temperature=499.229 | | Etotal =-20135.879 grad(E)=35.896 E(BOND)=5112.902 E(ANGL)=3900.688 | | E(DIHE)=2515.574 E(IMPR)=294.611 E(VDW )=1294.027 E(ELEC)=-33342.714 | | E(HARM)=0.000 E(CDIH)=26.654 E(NCS )=0.000 E(NOE )=62.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=805.257 E(kin)=102.747 temperature=3.770 | | Etotal =750.620 grad(E)=0.501 E(BOND)=147.620 E(ANGL)=111.803 | | E(DIHE)=29.483 E(IMPR)=16.585 E(VDW )=430.083 E(ELEC)=1033.110 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=8.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-6372.327 E(kin)=13704.448 temperature=502.909 | | Etotal =-20076.775 grad(E)=35.537 E(BOND)=5104.431 E(ANGL)=3816.165 | | E(DIHE)=2515.505 E(IMPR)=293.302 E(VDW )=1089.522 E(ELEC)=-32991.245 | | E(HARM)=0.000 E(CDIH)=27.647 E(NCS )=0.000 E(NOE )=67.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6257.340 E(kin)=13647.625 temperature=500.824 | | Etotal =-19904.965 grad(E)=35.870 E(BOND)=5048.438 E(ANGL)=3891.614 | | E(DIHE)=2495.256 E(IMPR)=301.972 E(VDW )=1200.558 E(ELEC)=-32925.543 | | E(HARM)=0.000 E(CDIH)=26.209 E(NCS )=0.000 E(NOE )=56.531 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.929 E(kin)=56.803 temperature=2.084 | | Etotal =86.573 grad(E)=0.257 E(BOND)=77.469 E(ANGL)=59.626 | | E(DIHE)=10.363 E(IMPR)=8.100 E(VDW )=54.731 E(ELEC)=68.322 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-6522.579 E(kin)=13605.602 temperature=499.282 | | Etotal =-20128.181 grad(E)=35.895 E(BOND)=5110.753 E(ANGL)=3900.386 | | E(DIHE)=2514.897 E(IMPR)=294.856 E(VDW )=1290.912 E(ELEC)=-33328.808 | | E(HARM)=0.000 E(CDIH)=26.640 E(NCS )=0.000 E(NOE )=62.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=793.314 E(kin)=101.850 temperature=3.738 | | Etotal =739.336 grad(E)=0.495 E(BOND)=146.285 E(ANGL)=110.474 | | E(DIHE)=29.278 E(IMPR)=16.426 E(VDW )=423.305 E(ELEC)=1018.578 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=8.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-6228.150 E(kin)=13722.879 temperature=503.585 | | Etotal =-19951.028 grad(E)=35.777 E(BOND)=5142.136 E(ANGL)=3762.715 | | E(DIHE)=2503.600 E(IMPR)=298.010 E(VDW )=1159.982 E(ELEC)=-32890.152 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=52.623 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6331.145 E(kin)=13609.286 temperature=499.417 | | Etotal =-19940.431 grad(E)=35.799 E(BOND)=5021.191 E(ANGL)=3866.389 | | E(DIHE)=2500.174 E(IMPR)=301.206 E(VDW )=1172.730 E(ELEC)=-32883.937 | | E(HARM)=0.000 E(CDIH)=26.426 E(NCS )=0.000 E(NOE )=55.390 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.673 E(kin)=57.779 temperature=2.120 | | Etotal =104.247 grad(E)=0.173 E(BOND)=82.173 E(ANGL)=47.874 | | E(DIHE)=9.267 E(IMPR)=11.303 E(VDW )=35.398 E(ELEC)=67.397 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=5.263 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-6516.404 E(kin)=13605.721 temperature=499.286 | | Etotal =-20122.125 grad(E)=35.892 E(BOND)=5107.864 E(ANGL)=3899.289 | | E(DIHE)=2514.422 E(IMPR)=295.061 E(VDW )=1287.099 E(ELEC)=-33314.457 | | E(HARM)=0.000 E(CDIH)=26.633 E(NCS )=0.000 E(NOE )=61.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=781.305 E(kin)=100.732 temperature=3.697 | | Etotal =728.310 grad(E)=0.488 E(BOND)=145.524 E(ANGL)=109.182 | | E(DIHE)=28.967 E(IMPR)=16.325 E(VDW )=416.993 E(ELEC)=1005.166 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=8.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-6100.678 E(kin)=13717.356 temperature=503.383 | | Etotal =-19818.034 grad(E)=35.672 E(BOND)=5061.897 E(ANGL)=3764.724 | | E(DIHE)=2505.242 E(IMPR)=308.676 E(VDW )=1179.648 E(ELEC)=-32719.614 | | E(HARM)=0.000 E(CDIH)=22.585 E(NCS )=0.000 E(NOE )=58.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6191.335 E(kin)=13608.139 temperature=499.375 | | Etotal =-19799.474 grad(E)=35.882 E(BOND)=5054.083 E(ANGL)=3851.830 | | E(DIHE)=2498.404 E(IMPR)=307.511 E(VDW )=1172.717 E(ELEC)=-32777.840 | | E(HARM)=0.000 E(CDIH)=27.745 E(NCS )=0.000 E(NOE )=66.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.085 E(kin)=66.766 temperature=2.450 | | Etotal =97.715 grad(E)=0.217 E(BOND)=95.833 E(ANGL)=48.336 | | E(DIHE)=7.946 E(IMPR)=5.628 E(VDW )=27.111 E(ELEC)=70.899 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-6506.246 E(kin)=13605.797 temperature=499.289 | | Etotal =-20112.042 grad(E)=35.892 E(BOND)=5106.183 E(ANGL)=3897.806 | | E(DIHE)=2513.921 E(IMPR)=295.450 E(VDW )=1283.525 E(ELEC)=-33297.688 | | E(HARM)=0.000 E(CDIH)=26.667 E(NCS )=0.000 E(NOE )=62.093 | | 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 1600 steps ----------------------- | E(kin)+E(total)=771.186 E(kin)=99.847 temperature=3.664 | | Etotal =719.242 grad(E)=0.482 E(BOND)=144.533 E(ANGL)=108.118 | | E(DIHE)=28.681 E(IMPR)=16.243 E(VDW )=410.936 E(ELEC)=993.811 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=8.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-6222.052 E(kin)=13712.082 temperature=503.189 | | Etotal =-19934.134 grad(E)=35.451 E(BOND)=5048.802 E(ANGL)=3761.679 | | E(DIHE)=2481.035 E(IMPR)=318.868 E(VDW )=1052.676 E(ELEC)=-32677.979 | | E(HARM)=0.000 E(CDIH)=28.949 E(NCS )=0.000 E(NOE )=51.836 | | 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)=-6156.222 E(kin)=13639.461 temperature=500.524 | | Etotal =-19795.683 grad(E)=35.910 E(BOND)=5064.508 E(ANGL)=3874.632 | | E(DIHE)=2488.090 E(IMPR)=303.310 E(VDW )=1112.772 E(ELEC)=-32726.931 | | E(HARM)=0.000 E(CDIH)=28.227 E(NCS )=0.000 E(NOE )=59.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.548 E(kin)=61.080 temperature=2.241 | | Etotal =71.989 grad(E)=0.189 E(BOND)=72.622 E(ANGL)=68.575 | | E(DIHE)=7.983 E(IMPR)=8.032 E(VDW )=29.567 E(ELEC)=43.527 | | E(HARM)=0.000 E(CDIH)=6.396 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 1650 steps ----------------------------- | E(kin)+E(total)=-6495.639 E(kin)=13606.817 temperature=499.326 | | Etotal =-20102.455 grad(E)=35.892 E(BOND)=5104.920 E(ANGL)=3897.104 | | E(DIHE)=2513.139 E(IMPR)=295.688 E(VDW )=1278.350 E(ELEC)=-33280.392 | | E(HARM)=0.000 E(CDIH)=26.715 E(NCS )=0.000 E(NOE )=62.021 | | 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 1650 steps ----------------------- | E(kin)+E(total)=761.814 E(kin)=99.064 temperature=3.635 | | Etotal =710.444 grad(E)=0.476 E(BOND)=143.065 E(ANGL)=107.208 | | E(DIHE)=28.622 E(IMPR)=16.113 E(VDW )=405.752 E(ELEC)=983.545 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=8.902 | | 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 1179219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-6062.288 E(kin)=13643.486 temperature=500.672 | | Etotal =-19705.774 grad(E)=35.567 E(BOND)=5000.505 E(ANGL)=3902.100 | | E(DIHE)=2476.155 E(IMPR)=311.895 E(VDW )=1062.866 E(ELEC)=-32556.011 | | E(HARM)=0.000 E(CDIH)=26.848 E(NCS )=0.000 E(NOE )=69.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6079.492 E(kin)=13603.781 temperature=499.215 | | Etotal =-19683.272 grad(E)=35.969 E(BOND)=5057.379 E(ANGL)=3877.950 | | E(DIHE)=2480.481 E(IMPR)=315.932 E(VDW )=1095.768 E(ELEC)=-32599.889 | | E(HARM)=0.000 E(CDIH)=30.865 E(NCS )=0.000 E(NOE )=58.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.448 E(kin)=65.735 temperature=2.412 | | Etotal =78.969 grad(E)=0.312 E(BOND)=54.486 E(ANGL)=55.080 | | E(DIHE)=12.786 E(IMPR)=10.370 E(VDW )=45.655 E(ELEC)=46.774 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=12.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-6483.399 E(kin)=13606.727 temperature=499.323 | | Etotal =-20090.127 grad(E)=35.894 E(BOND)=5103.522 E(ANGL)=3896.540 | | E(DIHE)=2512.178 E(IMPR)=296.284 E(VDW )=1272.980 E(ELEC)=-33260.378 | | E(HARM)=0.000 E(CDIH)=26.837 E(NCS )=0.000 E(NOE )=61.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=753.897 E(kin)=98.246 temperature=3.605 | | Etotal =703.623 grad(E)=0.472 E(BOND)=141.483 E(ANGL)=106.090 | | E(DIHE)=28.816 E(IMPR)=16.336 E(VDW )=401.006 E(ELEC)=975.804 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=9.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-6211.693 E(kin)=13569.345 temperature=497.951 | | Etotal =-19781.038 grad(E)=35.710 E(BOND)=5065.646 E(ANGL)=3876.557 | | E(DIHE)=2519.133 E(IMPR)=291.620 E(VDW )=1214.685 E(ELEC)=-32832.387 | | E(HARM)=0.000 E(CDIH)=28.056 E(NCS )=0.000 E(NOE )=55.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6126.514 E(kin)=13642.949 temperature=500.652 | | Etotal =-19769.462 grad(E)=35.870 E(BOND)=5030.941 E(ANGL)=3866.697 | | E(DIHE)=2507.713 E(IMPR)=307.403 E(VDW )=1182.630 E(ELEC)=-32755.708 | | E(HARM)=0.000 E(CDIH)=31.603 E(NCS )=0.000 E(NOE )=59.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.473 E(kin)=76.514 temperature=2.808 | | Etotal =101.321 grad(E)=0.305 E(BOND)=84.125 E(ANGL)=67.855 | | E(DIHE)=14.202 E(IMPR)=10.949 E(VDW )=33.212 E(ELEC)=89.055 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=2.684 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-6473.202 E(kin)=13607.762 temperature=499.361 | | Etotal =-20080.965 grad(E)=35.894 E(BOND)=5101.448 E(ANGL)=3895.688 | | E(DIHE)=2512.050 E(IMPR)=296.602 E(VDW )=1270.399 E(ELEC)=-33245.958 | | E(HARM)=0.000 E(CDIH)=26.973 E(NCS )=0.000 E(NOE )=61.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=745.519 E(kin)=97.879 temperature=3.592 | | Etotal =695.764 grad(E)=0.468 E(BOND)=140.691 E(ANGL)=105.308 | | E(DIHE)=28.512 E(IMPR)=16.312 E(VDW )=395.562 E(ELEC)=965.548 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=8.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-6259.875 E(kin)=13564.162 temperature=497.761 | | Etotal =-19824.037 grad(E)=36.081 E(BOND)=4999.133 E(ANGL)=3938.359 | | E(DIHE)=2519.561 E(IMPR)=309.503 E(VDW )=1180.803 E(ELEC)=-32853.187 | | E(HARM)=0.000 E(CDIH)=32.543 E(NCS )=0.000 E(NOE )=49.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6249.606 E(kin)=13633.658 temperature=500.311 | | Etotal =-19883.264 grad(E)=35.778 E(BOND)=5027.971 E(ANGL)=3851.583 | | E(DIHE)=2511.418 E(IMPR)=302.877 E(VDW )=1258.258 E(ELEC)=-32917.396 | | E(HARM)=0.000 E(CDIH)=26.098 E(NCS )=0.000 E(NOE )=55.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.731 E(kin)=74.499 temperature=2.734 | | Etotal =83.163 grad(E)=0.301 E(BOND)=70.884 E(ANGL)=55.344 | | E(DIHE)=12.614 E(IMPR)=8.038 E(VDW )=35.688 E(ELEC)=68.442 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=7.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-6466.991 E(kin)=13608.482 temperature=499.387 | | Etotal =-20075.473 grad(E)=35.890 E(BOND)=5099.407 E(ANGL)=3894.462 | | E(DIHE)=2512.033 E(IMPR)=296.776 E(VDW )=1270.062 E(ELEC)=-33236.832 | | E(HARM)=0.000 E(CDIH)=26.949 E(NCS )=0.000 E(NOE )=61.670 | | 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 1800 steps ----------------------- | E(kin)+E(total)=736.047 E(kin)=97.398 temperature=3.574 | | Etotal =686.941 grad(E)=0.465 E(BOND)=139.748 E(ANGL)=104.496 | | E(DIHE)=28.192 E(IMPR)=16.172 E(VDW )=390.080 E(ELEC)=953.641 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=8.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-6217.066 E(kin)=13555.697 temperature=497.450 | | Etotal =-19772.763 grad(E)=36.220 E(BOND)=4988.327 E(ANGL)=3944.488 | | E(DIHE)=2528.570 E(IMPR)=290.855 E(VDW )=1134.232 E(ELEC)=-32736.914 | | E(HARM)=0.000 E(CDIH)=19.083 E(NCS )=0.000 E(NOE )=58.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6249.256 E(kin)=13621.906 temperature=499.880 | | Etotal =-19871.162 grad(E)=35.738 E(BOND)=5019.825 E(ANGL)=3868.868 | | E(DIHE)=2521.524 E(IMPR)=299.861 E(VDW )=1134.047 E(ELEC)=-32798.073 | | E(HARM)=0.000 E(CDIH)=24.584 E(NCS )=0.000 E(NOE )=58.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.063 E(kin)=54.781 temperature=2.010 | | Etotal =63.298 grad(E)=0.254 E(BOND)=77.565 E(ANGL)=57.077 | | E(DIHE)=13.528 E(IMPR)=6.724 E(VDW )=28.074 E(ELEC)=74.734 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=3.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6461.107 E(kin)=13608.844 temperature=499.401 | | Etotal =-20069.951 grad(E)=35.886 E(BOND)=5097.256 E(ANGL)=3893.771 | | E(DIHE)=2512.289 E(IMPR)=296.859 E(VDW )=1266.386 E(ELEC)=-33224.973 | | E(HARM)=0.000 E(CDIH)=26.885 E(NCS )=0.000 E(NOE )=61.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=726.905 E(kin)=96.519 temperature=3.542 | | Etotal =678.484 grad(E)=0.461 E(BOND)=139.036 E(ANGL)=103.584 | | E(DIHE)=27.940 E(IMPR)=15.999 E(VDW )=385.431 E(ELEC)=943.433 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-6125.281 E(kin)=13606.709 temperature=499.322 | | Etotal =-19731.990 grad(E)=35.847 E(BOND)=4974.316 E(ANGL)=3921.434 | | E(DIHE)=2510.385 E(IMPR)=309.257 E(VDW )=1188.103 E(ELEC)=-32722.898 | | E(HARM)=0.000 E(CDIH)=32.730 E(NCS )=0.000 E(NOE )=54.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6175.905 E(kin)=13612.963 temperature=499.552 | | Etotal =-19788.868 grad(E)=35.782 E(BOND)=5031.894 E(ANGL)=3866.551 | | E(DIHE)=2515.761 E(IMPR)=297.033 E(VDW )=1194.154 E(ELEC)=-32784.275 | | E(HARM)=0.000 E(CDIH)=25.435 E(NCS )=0.000 E(NOE )=64.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.987 E(kin)=71.124 temperature=2.610 | | Etotal =80.035 grad(E)=0.299 E(BOND)=76.052 E(ANGL)=51.983 | | E(DIHE)=8.064 E(IMPR)=7.084 E(VDW )=20.120 E(ELEC)=60.279 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=12.780 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-6453.601 E(kin)=13608.953 temperature=499.405 | | Etotal =-20062.554 grad(E)=35.884 E(BOND)=5095.536 E(ANGL)=3893.054 | | E(DIHE)=2512.381 E(IMPR)=296.864 E(VDW )=1264.485 E(ELEC)=-33213.376 | | E(HARM)=0.000 E(CDIH)=26.847 E(NCS )=0.000 E(NOE )=61.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=718.755 E(kin)=95.939 temperature=3.521 | | Etotal =671.133 grad(E)=0.458 E(BOND)=138.144 E(ANGL)=102.652 | | E(DIHE)=27.606 E(IMPR)=15.828 E(VDW )=380.516 E(ELEC)=933.657 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=8.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-6160.816 E(kin)=13657.073 temperature=501.171 | | Etotal =-19817.889 grad(E)=35.752 E(BOND)=5031.689 E(ANGL)=3808.546 | | E(DIHE)=2490.028 E(IMPR)=300.838 E(VDW )=1121.159 E(ELEC)=-32654.417 | | E(HARM)=0.000 E(CDIH)=24.917 E(NCS )=0.000 E(NOE )=59.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6153.909 E(kin)=13630.349 temperature=500.190 | | Etotal =-19784.258 grad(E)=35.806 E(BOND)=5021.605 E(ANGL)=3877.300 | | E(DIHE)=2496.362 E(IMPR)=309.353 E(VDW )=1158.636 E(ELEC)=-32738.944 | | E(HARM)=0.000 E(CDIH)=28.647 E(NCS )=0.000 E(NOE )=62.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.082 E(kin)=58.309 temperature=2.140 | | Etotal =65.967 grad(E)=0.308 E(BOND)=68.645 E(ANGL)=53.555 | | E(DIHE)=9.911 E(IMPR)=8.624 E(VDW )=23.238 E(ELEC)=60.473 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=8.561 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-6445.917 E(kin)=13609.501 temperature=499.425 | | Etotal =-20055.418 grad(E)=35.882 E(BOND)=5093.641 E(ANGL)=3892.650 | | E(DIHE)=2511.970 E(IMPR)=297.184 E(VDW )=1261.771 E(ELEC)=-33201.211 | | E(HARM)=0.000 E(CDIH)=26.893 E(NCS )=0.000 E(NOE )=61.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=711.069 E(kin)=95.220 temperature=3.494 | | Etotal =664.016 grad(E)=0.455 E(BOND)=137.302 E(ANGL)=101.720 | | E(DIHE)=27.413 E(IMPR)=15.809 E(VDW )=375.997 E(ELEC)=924.706 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=8.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-6192.828 E(kin)=13585.200 temperature=498.533 | | Etotal =-19778.028 grad(E)=35.548 E(BOND)=4936.340 E(ANGL)=3867.017 | | E(DIHE)=2504.079 E(IMPR)=321.116 E(VDW )=1159.146 E(ELEC)=-32676.577 | | E(HARM)=0.000 E(CDIH)=33.726 E(NCS )=0.000 E(NOE )=77.125 | | 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)=-6240.754 E(kin)=13626.984 temperature=500.066 | | Etotal =-19867.737 grad(E)=35.698 E(BOND)=5000.274 E(ANGL)=3849.093 | | E(DIHE)=2502.099 E(IMPR)=310.126 E(VDW )=1127.434 E(ELEC)=-32750.374 | | E(HARM)=0.000 E(CDIH)=24.618 E(NCS )=0.000 E(NOE )=68.993 | | 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)=37.617 E(kin)=59.341 temperature=2.178 | | Etotal =65.740 grad(E)=0.216 E(BOND)=73.312 E(ANGL)=59.340 | | E(DIHE)=10.725 E(IMPR)=8.810 E(VDW )=30.978 E(ELEC)=61.974 | | E(HARM)=0.000 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-6440.788 E(kin)=13609.938 temperature=499.441 | | Etotal =-20050.726 grad(E)=35.877 E(BOND)=5091.306 E(ANGL)=3891.562 | | E(DIHE)=2511.723 E(IMPR)=297.508 E(VDW )=1258.412 E(ELEC)=-33189.940 | | E(HARM)=0.000 E(CDIH)=26.836 E(NCS )=0.000 E(NOE )=61.867 | | 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 2000 steps ----------------------- | E(kin)+E(total)=702.880 E(kin)=94.529 temperature=3.469 | | Etotal =656.400 grad(E)=0.451 E(BOND)=136.848 E(ANGL)=101.106 | | E(DIHE)=27.165 E(IMPR)=15.802 E(VDW )=371.891 E(ELEC)=915.835 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=8.994 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.01591 -0.00753 0.05795 ang. mom. [amu A/ps] :-188714.43901-236426.34994-589072.33269 kin. ener. [Kcal/mol] : 2.00382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1171446 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)=-1964.995 E(kin)=13908.486 temperature=510.397 | | Etotal =-15873.482 grad(E)=44.521 E(BOND)=6951.378 E(ANGL)=3958.693 | | E(DIHE)=4173.465 E(IMPR)=449.562 E(VDW )=1159.146 E(ELEC)=-32676.577 | | E(HARM)=0.000 E(CDIH)=33.726 E(NCS )=0.000 E(NOE )=77.125 | | 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 1171137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4384.004 E(kin)=13601.046 temperature=499.115 | | Etotal =-17985.050 grad(E)=39.129 E(BOND)=5252.515 E(ANGL)=3717.246 | | E(DIHE)=3975.716 E(IMPR)=354.370 E(VDW )=1171.786 E(ELEC)=-32552.721 | | E(HARM)=0.000 E(CDIH)=31.780 E(NCS )=0.000 E(NOE )=64.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3858.152 E(kin)=13900.000 temperature=510.085 | | Etotal =-17758.152 grad(E)=39.356 E(BOND)=5296.003 E(ANGL)=3777.569 | | E(DIHE)=4018.457 E(IMPR)=383.140 E(VDW )=1221.382 E(ELEC)=-32550.481 | | E(HARM)=0.000 E(CDIH)=27.300 E(NCS )=0.000 E(NOE )=68.480 | | 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 50 steps ----------------------- | E(kin)+E(total)=565.071 E(kin)=404.388 temperature=14.840 | | Etotal =335.617 grad(E)=1.114 E(BOND)=239.159 E(ANGL)=124.168 | | E(DIHE)=60.411 E(IMPR)=23.677 E(VDW )=28.406 E(ELEC)=95.731 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4435.841 E(kin)=13639.348 temperature=500.520 | | Etotal =-18075.190 grad(E)=38.927 E(BOND)=5170.390 E(ANGL)=3696.291 | | E(DIHE)=4001.389 E(IMPR)=365.888 E(VDW )=1182.251 E(ELEC)=-32595.188 | | E(HARM)=0.000 E(CDIH)=25.536 E(NCS )=0.000 E(NOE )=78.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4383.568 E(kin)=13632.493 temperature=500.269 | | Etotal =-18016.061 grad(E)=38.942 E(BOND)=5183.852 E(ANGL)=3720.090 | | E(DIHE)=3979.454 E(IMPR)=365.322 E(VDW )=1141.928 E(ELEC)=-32502.726 | | E(HARM)=0.000 E(CDIH)=25.708 E(NCS )=0.000 E(NOE )=70.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.522 E(kin)=108.686 temperature=3.988 | | Etotal =107.973 grad(E)=0.244 E(BOND)=123.599 E(ANGL)=55.159 | | E(DIHE)=16.442 E(IMPR)=6.434 E(VDW )=38.430 E(ELEC)=99.418 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=7.663 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4120.860 E(kin)=13766.246 temperature=505.177 | | Etotal =-17887.106 grad(E)=39.149 E(BOND)=5239.927 E(ANGL)=3748.829 | | E(DIHE)=3998.955 E(IMPR)=374.231 E(VDW )=1181.655 E(ELEC)=-32526.604 | | E(HARM)=0.000 E(CDIH)=26.504 E(NCS )=0.000 E(NOE )=69.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=478.890 E(kin)=324.902 temperature=11.923 | | Etotal =280.674 grad(E)=0.833 E(BOND)=198.447 E(ANGL)=100.280 | | E(DIHE)=48.376 E(IMPR)=19.503 E(VDW )=52.155 E(ELEC)=100.470 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=6.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1166374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4334.420 E(kin)=13637.121 temperature=500.438 | | Etotal =-17971.541 grad(E)=38.534 E(BOND)=5031.849 E(ANGL)=3730.028 | | E(DIHE)=3967.400 E(IMPR)=358.574 E(VDW )=1170.212 E(ELEC)=-32331.138 | | E(HARM)=0.000 E(CDIH)=23.259 E(NCS )=0.000 E(NOE )=78.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4381.094 E(kin)=13611.238 temperature=499.489 | | Etotal =-17992.332 grad(E)=38.838 E(BOND)=5141.427 E(ANGL)=3744.553 | | E(DIHE)=3990.966 E(IMPR)=374.478 E(VDW )=1119.276 E(ELEC)=-32465.864 | | E(HARM)=0.000 E(CDIH)=30.291 E(NCS )=0.000 E(NOE )=72.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.434 E(kin)=90.699 temperature=3.328 | | Etotal =89.660 grad(E)=0.190 E(BOND)=102.328 E(ANGL)=51.224 | | E(DIHE)=17.055 E(IMPR)=11.571 E(VDW )=25.867 E(ELEC)=109.141 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=3.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4207.604 E(kin)=13714.577 temperature=503.281 | | Etotal =-17922.181 grad(E)=39.045 E(BOND)=5207.094 E(ANGL)=3747.404 | | E(DIHE)=3996.292 E(IMPR)=374.313 E(VDW )=1160.862 E(ELEC)=-32506.357 | | E(HARM)=0.000 E(CDIH)=27.766 E(NCS )=0.000 E(NOE )=70.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=410.314 E(kin)=280.099 temperature=10.279 | | Etotal =240.122 grad(E)=0.704 E(BOND)=178.607 E(ANGL)=87.079 | | E(DIHE)=40.881 E(IMPR)=17.269 E(VDW )=53.862 E(ELEC)=107.331 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=5.733 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1162926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4461.667 E(kin)=13670.169 temperature=501.651 | | Etotal =-18131.835 grad(E)=38.413 E(BOND)=5061.469 E(ANGL)=3682.335 | | E(DIHE)=3942.950 E(IMPR)=364.500 E(VDW )=1118.066 E(ELEC)=-32394.461 | | E(HARM)=0.000 E(CDIH)=20.447 E(NCS )=0.000 E(NOE )=72.860 | | 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)=-4299.064 E(kin)=13643.270 temperature=500.664 | | Etotal =-17942.333 grad(E)=38.796 E(BOND)=5137.393 E(ANGL)=3736.869 | | E(DIHE)=3942.973 E(IMPR)=362.055 E(VDW )=1099.985 E(ELEC)=-32322.215 | | E(HARM)=0.000 E(CDIH)=26.653 E(NCS )=0.000 E(NOE )=73.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.812 E(kin)=84.505 temperature=3.101 | | Etotal =116.435 grad(E)=0.229 E(BOND)=114.632 E(ANGL)=48.612 | | E(DIHE)=17.315 E(IMPR)=6.016 E(VDW )=35.280 E(ELEC)=81.052 | | E(HARM)=0.000 E(CDIH)=5.679 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4230.469 E(kin)=13696.750 temperature=502.627 | | Etotal =-17927.219 grad(E)=38.983 E(BOND)=5189.669 E(ANGL)=3744.770 | | E(DIHE)=3982.963 E(IMPR)=371.249 E(VDW )=1145.643 E(ELEC)=-32460.321 | | E(HARM)=0.000 E(CDIH)=27.488 E(NCS )=0.000 E(NOE )=71.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=359.008 E(kin)=248.154 temperature=9.106 | | Etotal =216.123 grad(E)=0.630 E(BOND)=167.695 E(ANGL)=79.364 | | E(DIHE)=43.145 E(IMPR)=16.152 E(VDW )=56.408 E(ELEC)=128.997 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00558 -0.00592 0.05484 ang. mom. [amu A/ps] :-515629.90976-392752.72065 109332.45860 kin. ener. [Kcal/mol] : 1.67924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-5124.985 E(kin)=12867.288 temperature=472.188 | | Etotal =-17992.274 grad(E)=37.796 E(BOND)=4961.477 E(ANGL)=3776.088 | | E(DIHE)=3942.950 E(IMPR)=510.299 E(VDW )=1118.066 E(ELEC)=-32394.461 | | E(HARM)=0.000 E(CDIH)=20.447 E(NCS )=0.000 E(NOE )=72.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5721.248 E(kin)=12893.452 temperature=473.148 | | Etotal =-18614.701 grad(E)=36.347 E(BOND)=4555.245 E(ANGL)=3410.312 | | E(DIHE)=3953.165 E(IMPR)=442.449 E(VDW )=1117.025 E(ELEC)=-32190.961 | | E(HARM)=0.000 E(CDIH)=25.838 E(NCS )=0.000 E(NOE )=72.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5635.385 E(kin)=13014.864 temperature=477.604 | | Etotal =-18650.249 grad(E)=35.915 E(BOND)=4520.621 E(ANGL)=3486.233 | | E(DIHE)=3932.318 E(IMPR)=443.576 E(VDW )=1112.284 E(ELEC)=-32239.076 | | E(HARM)=0.000 E(CDIH)=25.554 E(NCS )=0.000 E(NOE )=68.241 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.496 E(kin)=146.773 temperature=5.386 | | Etotal =110.805 grad(E)=0.490 E(BOND)=79.937 E(ANGL)=82.804 | | E(DIHE)=10.923 E(IMPR)=16.690 E(VDW )=14.935 E(ELEC)=62.572 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5776.820 E(kin)=12916.271 temperature=473.986 | | Etotal =-18693.091 grad(E)=35.536 E(BOND)=4478.516 E(ANGL)=3453.347 | | E(DIHE)=3929.504 E(IMPR)=443.748 E(VDW )=1089.654 E(ELEC)=-32189.101 | | E(HARM)=0.000 E(CDIH)=22.197 E(NCS )=0.000 E(NOE )=79.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5794.417 E(kin)=12947.425 temperature=475.129 | | Etotal =-18741.842 grad(E)=35.770 E(BOND)=4495.370 E(ANGL)=3483.665 | | E(DIHE)=3943.533 E(IMPR)=440.072 E(VDW )=1107.035 E(ELEC)=-32304.190 | | E(HARM)=0.000 E(CDIH)=26.442 E(NCS )=0.000 E(NOE )=66.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.725 E(kin)=74.549 temperature=2.736 | | Etotal =79.489 grad(E)=0.278 E(BOND)=57.288 E(ANGL)=51.861 | | E(DIHE)=16.409 E(IMPR)=11.860 E(VDW )=27.792 E(ELEC)=59.264 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=5.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5714.901 E(kin)=12981.145 temperature=476.366 | | Etotal =-18696.045 grad(E)=35.842 E(BOND)=4507.995 E(ANGL)=3484.949 | | E(DIHE)=3937.925 E(IMPR)=441.824 E(VDW )=1109.660 E(ELEC)=-32271.633 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=67.236 | | 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 100 steps ----------------------- | E(kin)+E(total)=131.643 E(kin)=121.190 temperature=4.447 | | Etotal =106.750 grad(E)=0.405 E(BOND)=70.678 E(ANGL)=69.099 | | E(DIHE)=15.024 E(IMPR)=14.584 E(VDW )=22.463 E(ELEC)=69.092 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5537.755 E(kin)=13060.165 temperature=479.266 | | Etotal =-18597.919 grad(E)=35.621 E(BOND)=4502.276 E(ANGL)=3502.733 | | E(DIHE)=3936.466 E(IMPR)=412.583 E(VDW )=1135.108 E(ELEC)=-32193.032 | | E(HARM)=0.000 E(CDIH)=26.749 E(NCS )=0.000 E(NOE )=79.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5634.820 E(kin)=12918.297 temperature=474.060 | | Etotal =-18553.117 grad(E)=35.817 E(BOND)=4502.347 E(ANGL)=3497.928 | | E(DIHE)=3932.114 E(IMPR)=418.287 E(VDW )=1107.578 E(ELEC)=-32111.897 | | E(HARM)=0.000 E(CDIH)=26.255 E(NCS )=0.000 E(NOE )=74.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.695 E(kin)=78.060 temperature=2.865 | | Etotal =99.933 grad(E)=0.227 E(BOND)=69.600 E(ANGL)=54.083 | | E(DIHE)=10.572 E(IMPR)=10.481 E(VDW )=20.938 E(ELEC)=58.165 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=11.534 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5688.207 E(kin)=12960.196 temperature=475.597 | | Etotal =-18648.403 grad(E)=35.834 E(BOND)=4506.113 E(ANGL)=3489.275 | | E(DIHE)=3935.988 E(IMPR)=433.979 E(VDW )=1108.966 E(ELEC)=-32218.388 | | E(HARM)=0.000 E(CDIH)=26.084 E(NCS )=0.000 E(NOE )=69.581 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.436 E(kin)=112.695 temperature=4.136 | | Etotal =124.360 grad(E)=0.356 E(BOND)=70.371 E(ANGL)=64.773 | | E(DIHE)=13.973 E(IMPR)=17.364 E(VDW )=21.989 E(ELEC)=99.901 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=8.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5519.782 E(kin)=13019.124 temperature=477.760 | | Etotal =-18538.906 grad(E)=35.534 E(BOND)=4454.413 E(ANGL)=3564.263 | | E(DIHE)=3945.032 E(IMPR)=443.571 E(VDW )=1105.214 E(ELEC)=-32143.731 | | E(HARM)=0.000 E(CDIH)=30.132 E(NCS )=0.000 E(NOE )=62.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5494.453 E(kin)=12941.417 temperature=474.908 | | Etotal =-18435.870 grad(E)=35.844 E(BOND)=4499.749 E(ANGL)=3517.027 | | E(DIHE)=3963.311 E(IMPR)=406.029 E(VDW )=1099.046 E(ELEC)=-32014.710 | | E(HARM)=0.000 E(CDIH)=22.760 E(NCS )=0.000 E(NOE )=70.918 | | 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)=47.332 E(kin)=80.442 temperature=2.952 | | Etotal =86.221 grad(E)=0.189 E(BOND)=71.870 E(ANGL)=48.239 | | E(DIHE)=12.173 E(IMPR)=14.849 E(VDW )=58.654 E(ELEC)=102.607 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=7.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5639.768 E(kin)=12955.501 temperature=475.425 | | Etotal =-18595.269 grad(E)=35.837 E(BOND)=4504.522 E(ANGL)=3496.213 | | E(DIHE)=3942.819 E(IMPR)=426.991 E(VDW )=1106.486 E(ELEC)=-32167.468 | | E(HARM)=0.000 E(CDIH)=25.253 E(NCS )=0.000 E(NOE )=69.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.266 E(kin)=105.873 temperature=3.885 | | Etotal =148.078 grad(E)=0.323 E(BOND)=70.802 E(ANGL)=62.232 | | E(DIHE)=17.985 E(IMPR)=20.682 E(VDW )=35.230 E(ELEC)=133.775 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=8.418 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : -0.03224 -0.01734 -0.01991 ang. mom. [amu A/ps] : 163787.40578 511010.16818-557172.75125 kin. ener. [Kcal/mol] : 0.94839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-6036.620 E(kin)=12311.933 temperature=451.808 | | Etotal =-18348.553 grad(E)=35.120 E(BOND)=4375.175 E(ANGL)=3656.426 | | E(DIHE)=3945.032 E(IMPR)=621.000 E(VDW )=1105.214 E(ELEC)=-32143.731 | | E(HARM)=0.000 E(CDIH)=30.132 E(NCS )=0.000 E(NOE )=62.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6904.165 E(kin)=12285.164 temperature=450.826 | | Etotal =-19189.329 grad(E)=33.970 E(BOND)=4160.340 E(ANGL)=3357.922 | | E(DIHE)=3941.789 E(IMPR)=457.474 E(VDW )=1070.433 E(ELEC)=-32295.655 | | E(HARM)=0.000 E(CDIH)=29.696 E(NCS )=0.000 E(NOE )=88.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6639.786 E(kin)=12365.890 temperature=453.788 | | Etotal =-19005.676 grad(E)=34.219 E(BOND)=4185.196 E(ANGL)=3374.619 | | E(DIHE)=3945.524 E(IMPR)=487.942 E(VDW )=1047.650 E(ELEC)=-32152.113 | | E(HARM)=0.000 E(CDIH)=24.527 E(NCS )=0.000 E(NOE )=80.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=237.554 E(kin)=99.909 temperature=3.666 | | Etotal =166.628 grad(E)=0.203 E(BOND)=74.633 E(ANGL)=67.060 | | E(DIHE)=7.150 E(IMPR)=30.404 E(VDW )=36.110 E(ELEC)=71.240 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=8.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6969.938 E(kin)=12213.613 temperature=448.200 | | Etotal =-19183.551 grad(E)=33.985 E(BOND)=4187.133 E(ANGL)=3334.756 | | E(DIHE)=3922.952 E(IMPR)=465.311 E(VDW )=1060.117 E(ELEC)=-32229.443 | | E(HARM)=0.000 E(CDIH)=23.842 E(NCS )=0.000 E(NOE )=51.781 | | 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)=-6891.991 E(kin)=12270.870 temperature=450.301 | | Etotal =-19162.862 grad(E)=34.023 E(BOND)=4152.178 E(ANGL)=3296.925 | | E(DIHE)=3942.038 E(IMPR)=458.644 E(VDW )=1043.346 E(ELEC)=-32148.355 | | E(HARM)=0.000 E(CDIH)=24.042 E(NCS )=0.000 E(NOE )=68.319 | | 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)=34.987 E(kin)=49.667 temperature=1.823 | | Etotal =63.766 grad(E)=0.167 E(BOND)=46.215 E(ANGL)=35.970 | | E(DIHE)=15.118 E(IMPR)=9.256 E(VDW )=34.852 E(ELEC)=73.594 | | E(HARM)=0.000 E(CDIH)=5.751 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6765.889 E(kin)=12318.380 temperature=452.045 | | Etotal =-19084.269 grad(E)=34.121 E(BOND)=4168.687 E(ANGL)=3335.772 | | E(DIHE)=3943.781 E(IMPR)=473.293 E(VDW )=1045.498 E(ELEC)=-32150.234 | | E(HARM)=0.000 E(CDIH)=24.284 E(NCS )=0.000 E(NOE )=74.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.494 E(kin)=92.095 temperature=3.380 | | Etotal =148.635 grad(E)=0.210 E(BOND)=64.230 E(ANGL)=66.367 | | E(DIHE)=11.953 E(IMPR)=26.826 E(VDW )=35.551 E(ELEC)=72.451 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=10.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7000.580 E(kin)=12344.751 temperature=453.013 | | Etotal =-19345.331 grad(E)=33.952 E(BOND)=4203.926 E(ANGL)=3220.685 | | E(DIHE)=3923.579 E(IMPR)=441.329 E(VDW )=1127.277 E(ELEC)=-32345.901 | | E(HARM)=0.000 E(CDIH)=17.383 E(NCS )=0.000 E(NOE )=66.391 | | 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)=-6934.815 E(kin)=12269.209 temperature=450.240 | | Etotal =-19204.024 grad(E)=33.987 E(BOND)=4147.963 E(ANGL)=3297.182 | | E(DIHE)=3926.661 E(IMPR)=464.229 E(VDW )=1087.014 E(ELEC)=-32214.696 | | E(HARM)=0.000 E(CDIH)=24.299 E(NCS )=0.000 E(NOE )=63.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.318 E(kin)=50.990 temperature=1.871 | | Etotal =57.017 grad(E)=0.082 E(BOND)=62.770 E(ANGL)=55.497 | | E(DIHE)=13.265 E(IMPR)=11.391 E(VDW )=26.672 E(ELEC)=59.371 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6822.198 E(kin)=12301.990 temperature=451.443 | | Etotal =-19124.187 grad(E)=34.076 E(BOND)=4161.779 E(ANGL)=3322.909 | | E(DIHE)=3938.074 E(IMPR)=470.272 E(VDW )=1059.337 E(ELEC)=-32171.721 | | E(HARM)=0.000 E(CDIH)=24.289 E(NCS )=0.000 E(NOE )=70.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.637 E(kin)=84.014 temperature=3.083 | | Etotal =137.836 grad(E)=0.189 E(BOND)=64.491 E(ANGL)=65.528 | | E(DIHE)=14.800 E(IMPR)=23.265 E(VDW )=38.246 E(ELEC)=74.819 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=10.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6945.666 E(kin)=12244.999 temperature=449.352 | | Etotal =-19190.665 grad(E)=33.903 E(BOND)=4175.770 E(ANGL)=3229.736 | | E(DIHE)=3922.777 E(IMPR)=465.689 E(VDW )=1108.929 E(ELEC)=-32197.620 | | E(HARM)=0.000 E(CDIH)=25.437 E(NCS )=0.000 E(NOE )=78.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6959.251 E(kin)=12252.699 temperature=449.635 | | Etotal =-19211.950 grad(E)=33.974 E(BOND)=4152.222 E(ANGL)=3289.799 | | E(DIHE)=3922.027 E(IMPR)=468.996 E(VDW )=1093.796 E(ELEC)=-32230.188 | | E(HARM)=0.000 E(CDIH)=23.437 E(NCS )=0.000 E(NOE )=67.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.880 E(kin)=58.517 temperature=2.147 | | Etotal =78.819 grad(E)=0.183 E(BOND)=62.741 E(ANGL)=43.317 | | E(DIHE)=8.966 E(IMPR)=17.432 E(VDW )=20.125 E(ELEC)=73.235 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=5.447 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6856.461 E(kin)=12289.667 temperature=450.991 | | Etotal =-19146.128 grad(E)=34.051 E(BOND)=4159.390 E(ANGL)=3314.631 | | E(DIHE)=3934.062 E(IMPR)=469.953 E(VDW )=1067.952 E(ELEC)=-32186.338 | | E(HARM)=0.000 E(CDIH)=24.076 E(NCS )=0.000 E(NOE )=70.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.060 E(kin)=81.273 temperature=2.982 | | Etotal =131.326 grad(E)=0.192 E(BOND)=64.192 E(ANGL)=62.410 | | E(DIHE)=15.253 E(IMPR)=21.959 E(VDW )=37.696 E(ELEC)=78.614 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=9.482 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : -0.04826 0.01129 0.01355 ang. mom. [amu A/ps] :-362838.03369 67017.62724-186700.65565 kin. ener. [Kcal/mol] : 1.44206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-7307.232 E(kin)=11676.417 temperature=428.487 | | Etotal =-18983.649 grad(E)=33.610 E(BOND)=4108.745 E(ANGL)=3317.500 | | E(DIHE)=3922.777 E(IMPR)=651.965 E(VDW )=1108.929 E(ELEC)=-32197.620 | | E(HARM)=0.000 E(CDIH)=25.437 E(NCS )=0.000 E(NOE )=78.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8157.531 E(kin)=11649.920 temperature=427.514 | | Etotal =-19807.451 grad(E)=32.462 E(BOND)=3865.860 E(ANGL)=3016.499 | | E(DIHE)=3907.422 E(IMPR)=535.454 E(VDW )=1043.422 E(ELEC)=-32251.597 | | E(HARM)=0.000 E(CDIH)=17.057 E(NCS )=0.000 E(NOE )=58.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7862.390 E(kin)=11684.380 temperature=428.779 | | Etotal =-19546.771 grad(E)=32.848 E(BOND)=3922.641 E(ANGL)=3168.770 | | E(DIHE)=3919.391 E(IMPR)=551.148 E(VDW )=971.472 E(ELEC)=-32160.930 | | E(HARM)=0.000 E(CDIH)=19.743 E(NCS )=0.000 E(NOE )=60.994 | | 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 50 steps ----------------------- | E(kin)+E(total)=248.890 E(kin)=75.498 temperature=2.771 | | Etotal =202.526 grad(E)=0.291 E(BOND)=68.256 E(ANGL)=67.559 | | E(DIHE)=17.069 E(IMPR)=40.014 E(VDW )=69.508 E(ELEC)=66.849 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8276.185 E(kin)=11630.964 temperature=426.819 | | Etotal =-19907.150 grad(E)=32.404 E(BOND)=3989.525 E(ANGL)=3022.337 | | E(DIHE)=3940.621 E(IMPR)=508.905 E(VDW )=1080.810 E(ELEC)=-32527.742 | | E(HARM)=0.000 E(CDIH)=26.631 E(NCS )=0.000 E(NOE )=51.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8222.260 E(kin)=11594.095 temperature=425.466 | | Etotal =-19816.356 grad(E)=32.607 E(BOND)=3875.834 E(ANGL)=3092.495 | | E(DIHE)=3927.113 E(IMPR)=505.573 E(VDW )=1071.204 E(ELEC)=-32367.855 | | E(HARM)=0.000 E(CDIH)=23.359 E(NCS )=0.000 E(NOE )=55.922 | | 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)=33.309 E(kin)=57.040 temperature=2.093 | | Etotal =67.307 grad(E)=0.281 E(BOND)=60.508 E(ANGL)=48.411 | | E(DIHE)=9.983 E(IMPR)=15.669 E(VDW )=22.614 E(ELEC)=65.796 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=4.844 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8042.325 E(kin)=11639.238 temperature=427.123 | | Etotal =-19681.563 grad(E)=32.727 E(BOND)=3899.238 E(ANGL)=3130.632 | | E(DIHE)=3923.252 E(IMPR)=528.361 E(VDW )=1021.338 E(ELEC)=-32264.392 | | E(HARM)=0.000 E(CDIH)=21.551 E(NCS )=0.000 E(NOE )=58.458 | | E(COUP)=0.000 E(CARB)=0.000 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)=252.794 E(kin)=80.713 temperature=2.962 | | Etotal =202.343 grad(E)=0.310 E(BOND)=68.613 E(ANGL)=70.060 | | E(DIHE)=14.506 E(IMPR)=37.981 E(VDW )=71.819 E(ELEC)=122.896 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8380.504 E(kin)=11642.676 temperature=427.249 | | Etotal =-20023.180 grad(E)=32.364 E(BOND)=3942.000 E(ANGL)=3037.332 | | E(DIHE)=3943.405 E(IMPR)=481.491 E(VDW )=1112.445 E(ELEC)=-32622.083 | | E(HARM)=0.000 E(CDIH)=17.233 E(NCS )=0.000 E(NOE )=64.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8343.183 E(kin)=11595.415 temperature=425.514 | | Etotal =-19938.598 grad(E)=32.515 E(BOND)=3864.227 E(ANGL)=3039.553 | | E(DIHE)=3945.102 E(IMPR)=491.323 E(VDW )=1138.244 E(ELEC)=-32498.109 | | E(HARM)=0.000 E(CDIH)=21.467 E(NCS )=0.000 E(NOE )=59.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.946 E(kin)=47.030 temperature=1.726 | | Etotal =47.284 grad(E)=0.185 E(BOND)=50.428 E(ANGL)=52.196 | | E(DIHE)=14.235 E(IMPR)=14.383 E(VDW )=40.429 E(ELEC)=43.220 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8142.611 E(kin)=11624.630 temperature=426.586 | | Etotal =-19767.241 grad(E)=32.656 E(BOND)=3887.567 E(ANGL)=3100.272 | | E(DIHE)=3930.535 E(IMPR)=516.015 E(VDW )=1060.307 E(ELEC)=-32342.298 | | E(HARM)=0.000 E(CDIH)=21.523 E(NCS )=0.000 E(NOE )=58.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.849 E(kin)=74.210 temperature=2.723 | | Etotal =206.693 grad(E)=0.292 E(BOND)=65.258 E(ANGL)=77.614 | | E(DIHE)=17.718 E(IMPR)=36.545 E(VDW )=83.789 E(ELEC)=151.097 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=4.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8464.646 E(kin)=11509.030 temperature=422.344 | | Etotal =-19973.676 grad(E)=32.864 E(BOND)=3939.145 E(ANGL)=3048.264 | | E(DIHE)=3905.994 E(IMPR)=532.228 E(VDW )=1093.434 E(ELEC)=-32585.490 | | E(HARM)=0.000 E(CDIH)=21.281 E(NCS )=0.000 E(NOE )=71.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8473.192 E(kin)=11590.836 temperature=425.346 | | Etotal =-20064.028 grad(E)=32.448 E(BOND)=3861.994 E(ANGL)=3058.641 | | E(DIHE)=3936.830 E(IMPR)=488.667 E(VDW )=1114.215 E(ELEC)=-32611.816 | | E(HARM)=0.000 E(CDIH)=24.431 E(NCS )=0.000 E(NOE )=63.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.634 E(kin)=69.026 temperature=2.533 | | Etotal =82.898 grad(E)=0.323 E(BOND)=58.367 E(ANGL)=41.708 | | E(DIHE)=22.681 E(IMPR)=16.384 E(VDW )=27.570 E(ELEC)=71.395 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8225.256 E(kin)=11616.182 temperature=426.276 | | Etotal =-19841.438 grad(E)=32.604 E(BOND)=3881.174 E(ANGL)=3089.865 | | E(DIHE)=3932.109 E(IMPR)=509.178 E(VDW )=1073.784 E(ELEC)=-32409.677 | | E(HARM)=0.000 E(CDIH)=22.250 E(NCS )=0.000 E(NOE )=59.881 | | 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 200 steps ----------------------- | E(kin)+E(total)=261.645 E(kin)=74.402 temperature=2.730 | | Etotal =224.221 grad(E)=0.314 E(BOND)=64.562 E(ANGL)=72.648 | | E(DIHE)=19.274 E(IMPR)=34.770 E(VDW )=77.462 E(ELEC)=178.933 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=5.971 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00065 -0.00528 0.02971 ang. mom. [amu A/ps] :-226032.84248-142615.48991 522017.19006 kin. ener. [Kcal/mol] : 0.49769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-8784.546 E(kin)=10956.982 temperature=402.086 | | Etotal =-19741.528 grad(E)=32.631 E(BOND)=3873.845 E(ANGL)=3132.820 | | E(DIHE)=3905.994 E(IMPR)=745.119 E(VDW )=1093.434 E(ELEC)=-32585.490 | | E(HARM)=0.000 E(CDIH)=21.281 E(NCS )=0.000 E(NOE )=71.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1171193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9607.196 E(kin)=10992.202 temperature=403.378 | | Etotal =-20599.398 grad(E)=31.383 E(BOND)=3643.225 E(ANGL)=2951.404 | | E(DIHE)=3938.162 E(IMPR)=503.494 E(VDW )=1052.671 E(ELEC)=-32789.643 | | E(HARM)=0.000 E(CDIH)=27.273 E(NCS )=0.000 E(NOE )=74.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9293.453 E(kin)=11000.551 temperature=403.685 | | Etotal =-20294.004 grad(E)=31.792 E(BOND)=3728.705 E(ANGL)=2956.621 | | E(DIHE)=3931.628 E(IMPR)=557.866 E(VDW )=1026.413 E(ELEC)=-32584.363 | | E(HARM)=0.000 E(CDIH)=22.650 E(NCS )=0.000 E(NOE )=66.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.362 E(kin)=71.263 temperature=2.615 | | Etotal =193.672 grad(E)=0.305 E(BOND)=58.985 E(ANGL)=80.430 | | E(DIHE)=12.920 E(IMPR)=53.067 E(VDW )=21.642 E(ELEC)=72.581 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9644.238 E(kin)=10933.676 temperature=401.231 | | Etotal =-20577.914 grad(E)=31.345 E(BOND)=3691.519 E(ANGL)=2881.772 | | E(DIHE)=3954.684 E(IMPR)=539.209 E(VDW )=993.816 E(ELEC)=-32730.278 | | E(HARM)=0.000 E(CDIH)=25.775 E(NCS )=0.000 E(NOE )=65.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9630.787 E(kin)=10902.563 temperature=400.089 | | Etotal =-20533.350 grad(E)=31.556 E(BOND)=3690.111 E(ANGL)=2904.399 | | E(DIHE)=3936.589 E(IMPR)=514.047 E(VDW )=1091.735 E(ELEC)=-32758.521 | | E(HARM)=0.000 E(CDIH)=19.365 E(NCS )=0.000 E(NOE )=68.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.963 E(kin)=66.871 temperature=2.454 | | Etotal =69.123 grad(E)=0.275 E(BOND)=62.415 E(ANGL)=39.985 | | E(DIHE)=10.850 E(IMPR)=12.920 E(VDW )=50.116 E(ELEC)=39.586 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=3.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9462.120 E(kin)=10951.557 temperature=401.887 | | Etotal =-20413.677 grad(E)=31.674 E(BOND)=3709.408 E(ANGL)=2930.510 | | E(DIHE)=3934.109 E(IMPR)=535.956 E(VDW )=1059.074 E(ELEC)=-32671.442 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=67.700 | | 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 100 steps ----------------------- | E(kin)+E(total)=233.736 E(kin)=84.708 temperature=3.109 | | Etotal =188.322 grad(E)=0.314 E(BOND)=63.717 E(ANGL)=68.671 | | E(DIHE)=12.185 E(IMPR)=44.402 E(VDW )=50.564 E(ELEC)=104.883 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=5.673 | | 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 1167147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9805.544 E(kin)=10920.785 temperature=400.758 | | Etotal =-20726.328 grad(E)=31.254 E(BOND)=3659.003 E(ANGL)=2854.448 | | E(DIHE)=3930.749 E(IMPR)=529.445 E(VDW )=1135.148 E(ELEC)=-32911.734 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=60.929 | | 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)=-9706.134 E(kin)=10920.383 temperature=400.743 | | Etotal =-20626.517 grad(E)=31.470 E(BOND)=3671.561 E(ANGL)=2892.117 | | E(DIHE)=3941.533 E(IMPR)=524.158 E(VDW )=935.277 E(ELEC)=-32674.221 | | E(HARM)=0.000 E(CDIH)=19.618 E(NCS )=0.000 E(NOE )=63.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.609 E(kin)=43.045 temperature=1.580 | | Etotal =82.797 grad(E)=0.147 E(BOND)=48.473 E(ANGL)=31.726 | | E(DIHE)=10.810 E(IMPR)=11.287 E(VDW )=88.181 E(ELEC)=137.700 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=5.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9543.458 E(kin)=10941.166 temperature=401.506 | | Etotal =-20484.624 grad(E)=31.606 E(BOND)=3696.792 E(ANGL)=2917.712 | | E(DIHE)=3936.583 E(IMPR)=532.023 E(VDW )=1017.809 E(ELEC)=-32672.368 | | E(HARM)=0.000 E(CDIH)=20.544 E(NCS )=0.000 E(NOE )=66.280 | | 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)=226.323 E(kin)=74.948 temperature=2.750 | | Etotal =189.724 grad(E)=0.286 E(BOND)=61.710 E(ANGL)=61.700 | | E(DIHE)=12.255 E(IMPR)=37.253 E(VDW )=87.762 E(ELEC)=116.858 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=5.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9854.286 E(kin)=10814.497 temperature=396.857 | | Etotal =-20668.784 grad(E)=31.592 E(BOND)=3779.428 E(ANGL)=2875.847 | | E(DIHE)=3929.913 E(IMPR)=511.771 E(VDW )=1099.495 E(ELEC)=-32956.404 | | E(HARM)=0.000 E(CDIH)=16.144 E(NCS )=0.000 E(NOE )=75.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9859.049 E(kin)=10905.097 temperature=400.182 | | Etotal =-20764.146 grad(E)=31.359 E(BOND)=3670.789 E(ANGL)=2903.573 | | E(DIHE)=3918.154 E(IMPR)=516.720 E(VDW )=1171.627 E(ELEC)=-33033.365 | | E(HARM)=0.000 E(CDIH)=18.856 E(NCS )=0.000 E(NOE )=69.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.583 E(kin)=52.440 temperature=1.924 | | Etotal =68.820 grad(E)=0.104 E(BOND)=51.263 E(ANGL)=37.845 | | E(DIHE)=11.301 E(IMPR)=9.551 E(VDW )=33.393 E(ELEC)=62.793 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=4.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9622.356 E(kin)=10932.149 temperature=401.175 | | Etotal =-20554.504 grad(E)=31.544 E(BOND)=3690.292 E(ANGL)=2914.177 | | E(DIHE)=3931.976 E(IMPR)=528.197 E(VDW )=1056.263 E(ELEC)=-32762.617 | | E(HARM)=0.000 E(CDIH)=20.122 E(NCS )=0.000 E(NOE )=67.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.491 E(kin)=71.724 temperature=2.632 | | Etotal =206.955 grad(E)=0.275 E(BOND)=60.331 E(ANGL)=57.015 | | E(DIHE)=14.431 E(IMPR)=33.280 E(VDW )=102.429 E(ELEC)=188.844 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=5.922 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.01875 -0.02691 -0.02487 ang. mom. [amu A/ps] :-122821.43785 52166.37855 163751.17059 kin. ener. [Kcal/mol] : 0.92545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-10087.742 E(kin)=10356.143 temperature=380.037 | | Etotal =-20443.885 grad(E)=31.451 E(BOND)=3720.310 E(ANGL)=2955.154 | | E(DIHE)=3929.913 E(IMPR)=716.480 E(VDW )=1099.495 E(ELEC)=-32956.404 | | E(HARM)=0.000 E(CDIH)=16.144 E(NCS )=0.000 E(NOE )=75.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11133.805 E(kin)=10246.339 temperature=376.008 | | Etotal =-21380.144 grad(E)=30.291 E(BOND)=3583.849 E(ANGL)=2693.442 | | E(DIHE)=3931.840 E(IMPR)=518.004 E(VDW )=1181.894 E(ELEC)=-33374.458 | | E(HARM)=0.000 E(CDIH)=17.109 E(NCS )=0.000 E(NOE )=68.176 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10784.316 E(kin)=10344.511 temperature=379.610 | | Etotal =-21128.827 grad(E)=30.452 E(BOND)=3554.679 E(ANGL)=2775.030 | | E(DIHE)=3941.695 E(IMPR)=566.822 E(VDW )=1146.663 E(ELEC)=-33201.133 | | E(HARM)=0.000 E(CDIH)=20.899 E(NCS )=0.000 E(NOE )=66.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=290.883 E(kin)=90.044 temperature=3.304 | | Etotal =219.456 grad(E)=0.318 E(BOND)=53.927 E(ANGL)=72.586 | | E(DIHE)=10.204 E(IMPR)=40.191 E(VDW )=60.130 E(ELEC)=141.487 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=6.053 | | 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 1169876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11468.691 E(kin)=10184.532 temperature=373.739 | | Etotal =-21653.223 grad(E)=29.837 E(BOND)=3532.441 E(ANGL)=2658.661 | | E(DIHE)=3941.006 E(IMPR)=521.767 E(VDW )=1278.323 E(ELEC)=-33673.772 | | E(HARM)=0.000 E(CDIH)=19.043 E(NCS )=0.000 E(NOE )=69.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11350.617 E(kin)=10257.192 temperature=376.406 | | Etotal =-21607.809 grad(E)=30.027 E(BOND)=3485.932 E(ANGL)=2690.461 | | E(DIHE)=3930.883 E(IMPR)=531.839 E(VDW )=1228.816 E(ELEC)=-33561.499 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=64.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.240 E(kin)=68.132 temperature=2.500 | | Etotal =119.111 grad(E)=0.344 E(BOND)=53.493 E(ANGL)=46.636 | | E(DIHE)=12.892 E(IMPR)=15.654 E(VDW )=41.347 E(ELEC)=133.301 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=4.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11067.466 E(kin)=10300.852 temperature=378.008 | | Etotal =-21368.318 grad(E)=30.239 E(BOND)=3520.306 E(ANGL)=2732.745 | | E(DIHE)=3936.289 E(IMPR)=549.330 E(VDW )=1187.740 E(ELEC)=-33381.316 | | E(HARM)=0.000 E(CDIH)=20.853 E(NCS )=0.000 E(NOE )=65.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=359.657 E(kin)=91.000 temperature=3.339 | | Etotal =297.540 grad(E)=0.394 E(BOND)=63.768 E(ANGL)=74.228 | | E(DIHE)=12.821 E(IMPR)=35.159 E(VDW )=65.953 E(ELEC)=226.627 | | E(HARM)=0.000 E(CDIH)=4.203 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 1172536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11441.470 E(kin)=10311.609 temperature=378.403 | | Etotal =-21753.079 grad(E)=29.762 E(BOND)=3436.519 E(ANGL)=2706.236 | | E(DIHE)=3952.732 E(IMPR)=515.795 E(VDW )=1216.583 E(ELEC)=-33650.105 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=56.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11428.853 E(kin)=10218.868 temperature=374.999 | | Etotal =-21647.721 grad(E)=29.973 E(BOND)=3475.884 E(ANGL)=2678.637 | | E(DIHE)=3948.401 E(IMPR)=519.877 E(VDW )=1302.780 E(ELEC)=-33661.354 | | E(HARM)=0.000 E(CDIH)=19.825 E(NCS )=0.000 E(NOE )=68.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.801 E(kin)=61.673 temperature=2.263 | | Etotal =70.996 grad(E)=0.269 E(BOND)=55.045 E(ANGL)=35.235 | | E(DIHE)=7.907 E(IMPR)=14.065 E(VDW )=43.652 E(ELEC)=49.983 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11187.929 E(kin)=10273.524 temperature=377.005 | | Etotal =-21461.452 grad(E)=30.150 E(BOND)=3505.498 E(ANGL)=2714.709 | | E(DIHE)=3940.326 E(IMPR)=539.512 E(VDW )=1226.086 E(ELEC)=-33474.662 | | E(HARM)=0.000 E(CDIH)=20.510 E(NCS )=0.000 E(NOE )=66.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=340.235 E(kin)=91.007 temperature=3.340 | | Etotal =279.371 grad(E)=0.378 E(BOND)=64.493 E(ANGL)=68.831 | | E(DIHE)=12.768 E(IMPR)=32.906 E(VDW )=80.474 E(ELEC)=229.128 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11431.178 E(kin)=10266.694 temperature=376.755 | | Etotal =-21697.872 grad(E)=29.891 E(BOND)=3429.209 E(ANGL)=2692.228 | | E(DIHE)=3948.264 E(IMPR)=546.964 E(VDW )=1355.733 E(ELEC)=-33764.707 | | E(HARM)=0.000 E(CDIH)=29.362 E(NCS )=0.000 E(NOE )=65.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11458.375 E(kin)=10217.005 temperature=374.931 | | Etotal =-21675.380 grad(E)=29.953 E(BOND)=3472.747 E(ANGL)=2689.825 | | E(DIHE)=3948.116 E(IMPR)=529.484 E(VDW )=1292.302 E(ELEC)=-33693.606 | | E(HARM)=0.000 E(CDIH)=22.501 E(NCS )=0.000 E(NOE )=63.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.100 E(kin)=58.892 temperature=2.161 | | Etotal =58.992 grad(E)=0.152 E(BOND)=63.930 E(ANGL)=42.305 | | E(DIHE)=9.774 E(IMPR)=18.465 E(VDW )=58.652 E(ELEC)=91.244 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11255.540 E(kin)=10259.394 temperature=376.487 | | Etotal =-21514.934 grad(E)=30.101 E(BOND)=3497.310 E(ANGL)=2708.488 | | E(DIHE)=3942.274 E(IMPR)=537.005 E(VDW )=1242.640 E(ELEC)=-33529.398 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=65.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=317.299 E(kin)=87.622 temperature=3.215 | | Etotal =260.743 grad(E)=0.347 E(BOND)=65.897 E(ANGL)=64.162 | | E(DIHE)=12.551 E(IMPR)=30.269 E(VDW )=80.865 E(ELEC)=224.598 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=5.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.02688 -0.02740 0.01193 ang. mom. [amu A/ps] : -90315.36911-180388.50253 319831.65593 kin. ener. [Kcal/mol] : 0.88243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-11989.009 E(kin)=9464.154 temperature=347.304 | | Etotal =-21453.163 grad(E)=29.841 E(BOND)=3376.759 E(ANGL)=2770.601 | | E(DIHE)=3948.264 E(IMPR)=765.750 E(VDW )=1355.733 E(ELEC)=-33764.707 | | E(HARM)=0.000 E(CDIH)=29.362 E(NCS )=0.000 E(NOE )=65.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12933.077 E(kin)=9587.811 temperature=351.842 | | Etotal =-22520.888 grad(E)=28.578 E(BOND)=3225.613 E(ANGL)=2584.038 | | E(DIHE)=3951.458 E(IMPR)=513.738 E(VDW )=1438.363 E(ELEC)=-34320.308 | | E(HARM)=0.000 E(CDIH)=19.236 E(NCS )=0.000 E(NOE )=66.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12514.984 E(kin)=9654.398 temperature=354.285 | | Etotal =-22169.382 grad(E)=29.021 E(BOND)=3308.355 E(ANGL)=2603.673 | | E(DIHE)=3951.766 E(IMPR)=547.573 E(VDW )=1397.120 E(ELEC)=-34058.815 | | E(HARM)=0.000 E(CDIH)=21.621 E(NCS )=0.000 E(NOE )=59.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=285.934 E(kin)=61.875 temperature=2.271 | | Etotal =262.024 grad(E)=0.252 E(BOND)=46.737 E(ANGL)=52.465 | | E(DIHE)=11.767 E(IMPR)=59.293 E(VDW )=25.335 E(ELEC)=162.741 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=4.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1181777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13011.020 E(kin)=9548.035 temperature=350.382 | | Etotal =-22559.055 grad(E)=28.531 E(BOND)=3324.241 E(ANGL)=2445.587 | | E(DIHE)=3937.303 E(IMPR)=516.244 E(VDW )=1578.646 E(ELEC)=-34450.392 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=71.982 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12958.122 E(kin)=9545.706 temperature=350.297 | | Etotal =-22503.828 grad(E)=28.689 E(BOND)=3266.367 E(ANGL)=2535.135 | | E(DIHE)=3955.308 E(IMPR)=519.995 E(VDW )=1554.473 E(ELEC)=-34432.718 | | E(HARM)=0.000 E(CDIH)=23.061 E(NCS )=0.000 E(NOE )=74.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.938 E(kin)=45.292 temperature=1.662 | | Etotal =50.077 grad(E)=0.137 E(BOND)=33.177 E(ANGL)=33.646 | | E(DIHE)=12.200 E(IMPR)=9.986 E(VDW )=53.398 E(ELEC)=62.069 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=3.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12736.553 E(kin)=9600.052 temperature=352.291 | | Etotal =-22336.605 grad(E)=28.855 E(BOND)=3287.361 E(ANGL)=2569.404 | | E(DIHE)=3953.537 E(IMPR)=533.784 E(VDW )=1475.796 E(ELEC)=-34245.766 | | E(HARM)=0.000 E(CDIH)=22.341 E(NCS )=0.000 E(NOE )=66.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=300.392 E(kin)=76.769 temperature=2.817 | | Etotal =252.083 grad(E)=0.262 E(BOND)=45.643 E(ANGL)=55.828 | | E(DIHE)=12.116 E(IMPR)=44.697 E(VDW )=89.088 E(ELEC)=223.873 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=8.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13011.301 E(kin)=9610.264 temperature=352.666 | | Etotal =-22621.565 grad(E)=28.685 E(BOND)=3234.644 E(ANGL)=2484.268 | | E(DIHE)=3946.265 E(IMPR)=504.724 E(VDW )=1392.292 E(ELEC)=-34267.539 | | E(HARM)=0.000 E(CDIH)=24.902 E(NCS )=0.000 E(NOE )=58.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12987.820 E(kin)=9540.283 temperature=350.098 | | Etotal =-22528.103 grad(E)=28.662 E(BOND)=3253.210 E(ANGL)=2507.076 | | E(DIHE)=3927.023 E(IMPR)=513.485 E(VDW )=1456.818 E(ELEC)=-34276.219 | | E(HARM)=0.000 E(CDIH)=23.252 E(NCS )=0.000 E(NOE )=67.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.586 E(kin)=52.836 temperature=1.939 | | Etotal =57.712 grad(E)=0.187 E(BOND)=39.290 E(ANGL)=33.568 | | E(DIHE)=8.520 E(IMPR)=17.127 E(VDW )=85.207 E(ELEC)=99.360 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12820.309 E(kin)=9580.129 temperature=351.560 | | Etotal =-22400.438 grad(E)=28.791 E(BOND)=3275.977 E(ANGL)=2548.628 | | E(DIHE)=3944.699 E(IMPR)=527.018 E(VDW )=1469.470 E(ELEC)=-34255.917 | | E(HARM)=0.000 E(CDIH)=22.645 E(NCS )=0.000 E(NOE )=67.042 | | 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)=272.805 E(kin)=75.189 temperature=2.759 | | Etotal =227.207 grad(E)=0.256 E(BOND)=46.503 E(ANGL)=57.591 | | E(DIHE)=16.682 E(IMPR)=39.003 E(VDW )=88.268 E(ELEC)=192.119 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=7.403 | | 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 1187756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13015.091 E(kin)=9561.807 temperature=350.887 | | Etotal =-22576.898 grad(E)=28.829 E(BOND)=3230.678 E(ANGL)=2585.704 | | E(DIHE)=3940.796 E(IMPR)=499.074 E(VDW )=1374.625 E(ELEC)=-34296.011 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=70.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13019.201 E(kin)=9537.859 temperature=350.009 | | Etotal =-22557.059 grad(E)=28.613 E(BOND)=3255.899 E(ANGL)=2520.475 | | E(DIHE)=3943.559 E(IMPR)=516.697 E(VDW )=1400.395 E(ELEC)=-34279.615 | | E(HARM)=0.000 E(CDIH)=22.224 E(NCS )=0.000 E(NOE )=63.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.408 E(kin)=46.030 temperature=1.689 | | Etotal =56.001 grad(E)=0.169 E(BOND)=33.500 E(ANGL)=33.093 | | E(DIHE)=8.528 E(IMPR)=19.068 E(VDW )=20.125 E(ELEC)=27.008 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=7.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12870.032 E(kin)=9569.561 temperature=351.172 | | Etotal =-22439.593 grad(E)=28.746 E(BOND)=3270.958 E(ANGL)=2541.590 | | E(DIHE)=3944.414 E(IMPR)=524.438 E(VDW )=1452.201 E(ELEC)=-34261.842 | | E(HARM)=0.000 E(CDIH)=22.540 E(NCS )=0.000 E(NOE )=66.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=252.122 E(kin)=71.447 temperature=2.622 | | Etotal =210.002 grad(E)=0.250 E(BOND)=44.476 E(ANGL)=53.944 | | E(DIHE)=15.071 E(IMPR)=35.381 E(VDW )=82.700 E(ELEC)=167.242 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.02421 -0.00864 -0.01173 ang. mom. [amu A/ps] :-294484.35404 -63292.82243-299573.33622 kin. ener. [Kcal/mol] : 0.43611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-13423.766 E(kin)=8930.821 temperature=327.732 | | Etotal =-22354.587 grad(E)=28.858 E(BOND)=3180.695 E(ANGL)=2658.368 | | E(DIHE)=3940.796 E(IMPR)=698.703 E(VDW )=1374.625 E(ELEC)=-34296.011 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=70.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1189903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14312.329 E(kin)=8922.818 temperature=327.439 | | Etotal =-23235.147 grad(E)=28.001 E(BOND)=3144.568 E(ANGL)=2410.958 | | E(DIHE)=3926.812 E(IMPR)=501.525 E(VDW )=1511.736 E(ELEC)=-34818.713 | | E(HARM)=0.000 E(CDIH)=21.132 E(NCS )=0.000 E(NOE )=66.836 | | 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)=-13956.216 E(kin)=8965.883 temperature=329.019 | | Etotal =-22922.099 grad(E)=28.204 E(BOND)=3181.375 E(ANGL)=2452.495 | | E(DIHE)=3946.113 E(IMPR)=525.220 E(VDW )=1453.932 E(ELEC)=-34579.498 | | E(HARM)=0.000 E(CDIH)=21.734 E(NCS )=0.000 E(NOE )=76.531 | | 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 50 steps ----------------------- | E(kin)+E(total)=243.491 E(kin)=59.104 temperature=2.169 | | Etotal =208.508 grad(E)=0.221 E(BOND)=69.872 E(ANGL)=62.546 | | E(DIHE)=15.899 E(IMPR)=46.255 E(VDW )=66.727 E(ELEC)=142.309 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14484.084 E(kin)=8882.407 temperature=325.956 | | Etotal =-23366.491 grad(E)=27.739 E(BOND)=3171.925 E(ANGL)=2369.575 | | E(DIHE)=3958.321 E(IMPR)=481.336 E(VDW )=1623.233 E(ELEC)=-35065.360 | | E(HARM)=0.000 E(CDIH)=24.160 E(NCS )=0.000 E(NOE )=70.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14390.593 E(kin)=8875.073 temperature=325.687 | | Etotal =-23265.666 grad(E)=27.870 E(BOND)=3141.014 E(ANGL)=2402.250 | | E(DIHE)=3940.590 E(IMPR)=505.647 E(VDW )=1602.043 E(ELEC)=-34942.839 | | E(HARM)=0.000 E(CDIH)=20.722 E(NCS )=0.000 E(NOE )=64.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.739 E(kin)=37.916 temperature=1.391 | | Etotal =60.551 grad(E)=0.157 E(BOND)=61.847 E(ANGL)=34.052 | | E(DIHE)=13.288 E(IMPR)=17.228 E(VDW )=28.124 E(ELEC)=91.238 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14173.405 E(kin)=8920.478 temperature=327.353 | | Etotal =-23093.882 grad(E)=28.037 E(BOND)=3161.195 E(ANGL)=2427.372 | | E(DIHE)=3943.351 E(IMPR)=515.433 E(VDW )=1527.988 E(ELEC)=-34761.169 | | E(HARM)=0.000 E(CDIH)=21.228 E(NCS )=0.000 E(NOE )=70.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=278.722 E(kin)=67.283 temperature=2.469 | | Etotal =230.392 grad(E)=0.255 E(BOND)=68.999 E(ANGL)=56.275 | | E(DIHE)=14.910 E(IMPR)=36.249 E(VDW )=90.033 E(ELEC)=217.468 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=7.073 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1192781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14699.258 E(kin)=8918.305 temperature=327.273 | | Etotal =-23617.563 grad(E)=27.495 E(BOND)=3196.973 E(ANGL)=2374.326 | | E(DIHE)=3941.236 E(IMPR)=487.682 E(VDW )=1592.625 E(ELEC)=-35302.951 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=74.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14574.184 E(kin)=8883.659 temperature=326.002 | | Etotal =-23457.842 grad(E)=27.745 E(BOND)=3126.741 E(ANGL)=2389.022 | | E(DIHE)=3952.725 E(IMPR)=485.682 E(VDW )=1658.148 E(ELEC)=-35163.199 | | E(HARM)=0.000 E(CDIH)=19.223 E(NCS )=0.000 E(NOE )=73.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.216 E(kin)=31.464 temperature=1.155 | | Etotal =69.047 grad(E)=0.115 E(BOND)=62.286 E(ANGL)=28.589 | | E(DIHE)=8.936 E(IMPR)=17.133 E(VDW )=24.729 E(ELEC)=64.769 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=7.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14306.998 E(kin)=8908.205 temperature=326.902 | | Etotal =-23215.202 grad(E)=27.939 E(BOND)=3149.710 E(ANGL)=2414.589 | | E(DIHE)=3946.476 E(IMPR)=505.516 E(VDW )=1571.374 E(ELEC)=-34895.179 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=71.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=297.370 E(kin)=60.409 temperature=2.217 | | Etotal =257.708 grad(E)=0.258 E(BOND)=68.782 E(ANGL)=52.063 | | E(DIHE)=13.941 E(IMPR)=34.213 E(VDW )=96.812 E(ELEC)=262.382 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=7.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14644.502 E(kin)=8805.122 temperature=323.120 | | Etotal =-23449.624 grad(E)=27.956 E(BOND)=3197.398 E(ANGL)=2471.581 | | E(DIHE)=3949.474 E(IMPR)=470.240 E(VDW )=1566.402 E(ELEC)=-35179.142 | | E(HARM)=0.000 E(CDIH)=23.652 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14700.308 E(kin)=8848.007 temperature=324.693 | | Etotal =-23548.316 grad(E)=27.674 E(BOND)=3122.319 E(ANGL)=2386.300 | | E(DIHE)=3934.846 E(IMPR)=478.717 E(VDW )=1584.187 E(ELEC)=-35133.604 | | E(HARM)=0.000 E(CDIH)=18.645 E(NCS )=0.000 E(NOE )=60.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.832 E(kin)=45.912 temperature=1.685 | | Etotal =55.628 grad(E)=0.187 E(BOND)=65.299 E(ANGL)=31.596 | | E(DIHE)=9.320 E(IMPR)=15.231 E(VDW )=14.985 E(ELEC)=73.965 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=9.302 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14405.325 E(kin)=8893.155 temperature=326.350 | | Etotal =-23298.481 grad(E)=27.873 E(BOND)=3142.862 E(ANGL)=2407.517 | | E(DIHE)=3943.568 E(IMPR)=498.817 E(VDW )=1574.577 E(ELEC)=-34954.785 | | E(HARM)=0.000 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=68.882 | | 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 200 steps ----------------------- | E(kin)+E(total)=309.086 E(kin)=62.796 temperature=2.304 | | Etotal =267.188 grad(E)=0.268 E(BOND)=68.955 E(ANGL)=49.321 | | E(DIHE)=13.887 E(IMPR)=32.719 E(VDW )=84.359 E(ELEC)=252.308 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=9.380 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : -0.01684 0.01241 0.02994 ang. mom. [amu A/ps] : 87513.73060 218747.41856 301681.41840 kin. ener. [Kcal/mol] : 0.72869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-15130.594 E(kin)=8105.742 temperature=297.455 | | Etotal =-23236.336 grad(E)=28.075 E(BOND)=3152.833 E(ANGL)=2545.923 | | E(DIHE)=3949.474 E(IMPR)=653.751 E(VDW )=1566.402 E(ELEC)=-35179.142 | | E(HARM)=0.000 E(CDIH)=23.652 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 | ------------------------------------------------------------------------------- NBONDS: found 1194705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15985.925 E(kin)=8169.203 temperature=299.783 | | Etotal =-24155.128 grad(E)=27.021 E(BOND)=3052.829 E(ANGL)=2288.760 | | E(DIHE)=3937.400 E(IMPR)=464.088 E(VDW )=1629.332 E(ELEC)=-35603.962 | | E(HARM)=0.000 E(CDIH)=20.021 E(NCS )=0.000 E(NOE )=56.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15648.521 E(kin)=8280.308 temperature=303.861 | | Etotal =-23928.828 grad(E)=27.094 E(BOND)=3019.566 E(ANGL)=2312.996 | | E(DIHE)=3937.670 E(IMPR)=482.251 E(VDW )=1531.474 E(ELEC)=-35295.171 | | E(HARM)=0.000 E(CDIH)=19.691 E(NCS )=0.000 E(NOE )=62.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.928 E(kin)=73.299 temperature=2.690 | | Etotal =238.022 grad(E)=0.345 E(BOND)=68.905 E(ANGL)=62.425 | | E(DIHE)=8.858 E(IMPR)=42.560 E(VDW )=50.329 E(ELEC)=180.353 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=7.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16220.104 E(kin)=8225.717 temperature=301.857 | | Etotal =-24445.821 grad(E)=26.658 E(BOND)=3031.711 E(ANGL)=2225.353 | | E(DIHE)=3937.371 E(IMPR)=439.043 E(VDW )=1737.576 E(ELEC)=-35898.350 | | E(HARM)=0.000 E(CDIH)=19.574 E(NCS )=0.000 E(NOE )=61.902 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16133.085 E(kin)=8205.001 temperature=301.097 | | Etotal =-24338.086 grad(E)=26.696 E(BOND)=2977.829 E(ANGL)=2245.889 | | E(DIHE)=3947.527 E(IMPR)=468.323 E(VDW )=1672.005 E(ELEC)=-35737.510 | | E(HARM)=0.000 E(CDIH)=21.867 E(NCS )=0.000 E(NOE )=65.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.634 E(kin)=40.418 temperature=1.483 | | Etotal =76.338 grad(E)=0.225 E(BOND)=67.496 E(ANGL)=37.672 | | E(DIHE)=5.903 E(IMPR)=19.289 E(VDW )=34.946 E(ELEC)=102.026 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=4.034 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15890.803 E(kin)=8242.654 temperature=302.479 | | Etotal =-24133.457 grad(E)=26.895 E(BOND)=2998.697 E(ANGL)=2279.443 | | E(DIHE)=3942.599 E(IMPR)=475.287 E(VDW )=1601.739 E(ELEC)=-35516.341 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=64.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=313.901 E(kin)=70.150 temperature=2.574 | | Etotal =270.396 grad(E)=0.353 E(BOND)=71.325 E(ANGL)=61.513 | | E(DIHE)=8.997 E(IMPR)=33.767 E(VDW )=82.549 E(ELEC)=265.300 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=6.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16269.372 E(kin)=8176.944 temperature=300.067 | | Etotal =-24446.316 grad(E)=26.444 E(BOND)=3021.974 E(ANGL)=2185.196 | | E(DIHE)=3948.914 E(IMPR)=441.495 E(VDW )=1761.663 E(ELEC)=-35886.875 | | E(HARM)=0.000 E(CDIH)=18.621 E(NCS )=0.000 E(NOE )=62.696 | | 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)=-16294.686 E(kin)=8179.255 temperature=300.152 | | Etotal =-24473.941 grad(E)=26.571 E(BOND)=2977.784 E(ANGL)=2216.424 | | E(DIHE)=3944.440 E(IMPR)=453.044 E(VDW )=1746.041 E(ELEC)=-35888.779 | | E(HARM)=0.000 E(CDIH)=19.583 E(NCS )=0.000 E(NOE )=57.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.957 E(kin)=38.185 temperature=1.401 | | Etotal =38.987 grad(E)=0.202 E(BOND)=68.377 E(ANGL)=38.160 | | E(DIHE)=7.572 E(IMPR)=13.652 E(VDW )=33.980 E(ELEC)=75.207 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16025.431 E(kin)=8221.521 temperature=301.703 | | Etotal =-24246.952 grad(E)=26.787 E(BOND)=2991.726 E(ANGL)=2258.436 | | E(DIHE)=3943.212 E(IMPR)=467.872 E(VDW )=1649.840 E(ELEC)=-35640.487 | | E(HARM)=0.000 E(CDIH)=20.380 E(NCS )=0.000 E(NOE )=62.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=319.553 E(kin)=68.264 temperature=2.505 | | Etotal =273.882 grad(E)=0.346 E(BOND)=71.044 E(ANGL)=62.373 | | E(DIHE)=8.592 E(IMPR)=30.532 E(VDW )=97.750 E(ELEC)=282.192 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=6.404 | | 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 1203552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16368.746 E(kin)=8273.712 temperature=303.619 | | Etotal =-24642.458 grad(E)=26.357 E(BOND)=3023.254 E(ANGL)=2179.987 | | E(DIHE)=3969.845 E(IMPR)=435.380 E(VDW )=1746.619 E(ELEC)=-36088.523 | | E(HARM)=0.000 E(CDIH)=20.174 E(NCS )=0.000 E(NOE )=70.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16310.759 E(kin)=8189.657 temperature=300.534 | | Etotal =-24500.416 grad(E)=26.597 E(BOND)=2972.328 E(ANGL)=2213.189 | | E(DIHE)=3959.345 E(IMPR)=457.953 E(VDW )=1745.621 E(ELEC)=-35935.961 | | E(HARM)=0.000 E(CDIH)=16.698 E(NCS )=0.000 E(NOE )=70.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.073 E(kin)=46.916 temperature=1.722 | | Etotal =71.023 grad(E)=0.215 E(BOND)=67.035 E(ANGL)=34.717 | | E(DIHE)=9.379 E(IMPR)=18.213 E(VDW )=33.013 E(ELEC)=78.530 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=3.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16096.763 E(kin)=8213.555 temperature=301.411 | | Etotal =-24310.318 grad(E)=26.739 E(BOND)=2986.877 E(ANGL)=2247.125 | | E(DIHE)=3947.246 E(IMPR)=465.392 E(VDW )=1673.785 E(ELEC)=-35714.355 | | E(HARM)=0.000 E(CDIH)=19.460 E(NCS )=0.000 E(NOE )=64.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=304.184 E(kin)=65.081 temperature=2.388 | | Etotal =263.752 grad(E)=0.329 E(BOND)=70.565 E(ANGL)=60.025 | | E(DIHE)=11.232 E(IMPR)=28.294 E(VDW )=95.702 E(ELEC)=278.632 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=6.859 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00639 0.00658 0.01642 ang. mom. [amu A/ps] :-292804.57894-185735.91303-158022.59488 kin. ener. [Kcal/mol] : 0.19322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-17172.833 E(kin)=7302.140 temperature=267.965 | | Etotal =-24474.973 grad(E)=26.577 E(BOND)=2980.444 E(ANGL)=2250.247 | | E(DIHE)=3969.845 E(IMPR)=575.415 E(VDW )=1746.619 E(ELEC)=-36088.523 | | E(HARM)=0.000 E(CDIH)=20.174 E(NCS )=0.000 E(NOE )=70.805 | | 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 1206501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17723.323 E(kin)=7543.587 temperature=276.825 | | Etotal =-25266.910 grad(E)=25.446 E(BOND)=2853.574 E(ANGL)=2029.799 | | E(DIHE)=3956.398 E(IMPR)=469.635 E(VDW )=1861.258 E(ELEC)=-36519.887 | | E(HARM)=0.000 E(CDIH)=15.982 E(NCS )=0.000 E(NOE )=66.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17492.428 E(kin)=7565.186 temperature=277.618 | | Etotal =-25057.615 grad(E)=25.776 E(BOND)=2866.690 E(ANGL)=2089.410 | | E(DIHE)=3959.100 E(IMPR)=457.058 E(VDW )=1789.912 E(ELEC)=-36310.098 | | E(HARM)=0.000 E(CDIH)=19.738 E(NCS )=0.000 E(NOE )=70.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.357 E(kin)=60.158 temperature=2.208 | | Etotal =187.531 grad(E)=0.233 E(BOND)=52.308 E(ANGL)=39.772 | | E(DIHE)=13.228 E(IMPR)=25.223 E(VDW )=33.981 E(ELEC)=133.474 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=7.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1207104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17890.382 E(kin)=7497.588 temperature=275.137 | | Etotal =-25387.970 grad(E)=25.475 E(BOND)=2903.413 E(ANGL)=2018.706 | | E(DIHE)=3956.810 E(IMPR)=410.645 E(VDW )=1858.560 E(ELEC)=-36612.727 | | E(HARM)=0.000 E(CDIH)=19.307 E(NCS )=0.000 E(NOE )=57.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17822.534 E(kin)=7512.973 temperature=275.702 | | Etotal =-25335.506 grad(E)=25.498 E(BOND)=2833.595 E(ANGL)=2056.807 | | E(DIHE)=3954.486 E(IMPR)=443.875 E(VDW )=1888.496 E(ELEC)=-36593.891 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=61.455 | | 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)=54.329 E(kin)=28.256 temperature=1.037 | | Etotal =56.487 grad(E)=0.143 E(BOND)=51.994 E(ANGL)=25.213 | | E(DIHE)=6.630 E(IMPR)=14.217 E(VDW )=17.325 E(ELEC)=58.652 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17657.481 E(kin)=7539.080 temperature=276.660 | | Etotal =-25196.561 grad(E)=25.637 E(BOND)=2850.143 E(ANGL)=2073.108 | | E(DIHE)=3956.793 E(IMPR)=450.467 E(VDW )=1839.204 E(ELEC)=-36451.994 | | E(HARM)=0.000 E(CDIH)=19.704 E(NCS )=0.000 E(NOE )=66.015 | | 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 100 steps ----------------------- | E(kin)+E(total)=221.794 E(kin)=53.761 temperature=1.973 | | Etotal =196.176 grad(E)=0.238 E(BOND)=54.714 E(ANGL)=37.074 | | E(DIHE)=10.714 E(IMPR)=21.509 E(VDW )=56.188 E(ELEC)=175.392 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=8.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1207995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17843.496 E(kin)=7494.916 temperature=275.039 | | Etotal =-25338.412 grad(E)=25.742 E(BOND)=2880.999 E(ANGL)=2073.510 | | E(DIHE)=3942.054 E(IMPR)=465.458 E(VDW )=1877.854 E(ELEC)=-36652.060 | | E(HARM)=0.000 E(CDIH)=19.977 E(NCS )=0.000 E(NOE )=53.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17884.273 E(kin)=7489.332 temperature=274.834 | | Etotal =-25373.605 grad(E)=25.473 E(BOND)=2821.690 E(ANGL)=2064.019 | | E(DIHE)=3943.839 E(IMPR)=438.486 E(VDW )=1903.108 E(ELEC)=-36625.290 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=63.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.069 E(kin)=38.141 temperature=1.400 | | Etotal =47.188 grad(E)=0.164 E(BOND)=46.160 E(ANGL)=25.395 | | E(DIHE)=6.561 E(IMPR)=13.053 E(VDW )=64.120 E(ELEC)=59.328 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=8.318 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17733.078 E(kin)=7522.497 temperature=276.051 | | Etotal =-25255.576 grad(E)=25.582 E(BOND)=2840.658 E(ANGL)=2070.079 | | E(DIHE)=3952.475 E(IMPR)=446.473 E(VDW )=1860.505 E(ELEC)=-36509.760 | | E(HARM)=0.000 E(CDIH)=18.816 E(NCS )=0.000 E(NOE )=65.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.966 E(kin)=54.422 temperature=1.997 | | Etotal =182.660 grad(E)=0.229 E(BOND)=53.720 E(ANGL)=33.907 | | E(DIHE)=11.321 E(IMPR)=19.928 E(VDW )=66.202 E(ELEC)=168.390 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=8.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17978.265 E(kin)=7417.105 temperature=272.184 | | Etotal =-25395.370 grad(E)=25.892 E(BOND)=2915.396 E(ANGL)=2081.228 | | E(DIHE)=3955.170 E(IMPR)=428.393 E(VDW )=1807.788 E(ELEC)=-36665.707 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=62.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17971.252 E(kin)=7509.508 temperature=275.575 | | Etotal =-25480.760 grad(E)=25.374 E(BOND)=2819.853 E(ANGL)=2052.068 | | E(DIHE)=3942.559 E(IMPR)=437.591 E(VDW )=1821.245 E(ELEC)=-36631.977 | | E(HARM)=0.000 E(CDIH)=17.351 E(NCS )=0.000 E(NOE )=60.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.409 E(kin)=47.595 temperature=1.747 | | Etotal =57.723 grad(E)=0.203 E(BOND)=44.805 E(ANGL)=29.549 | | E(DIHE)=7.508 E(IMPR)=11.447 E(VDW )=20.994 E(ELEC)=42.811 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17792.622 E(kin)=7519.250 temperature=275.932 | | Etotal =-25311.872 grad(E)=25.530 E(BOND)=2835.457 E(ANGL)=2065.576 | | E(DIHE)=3949.996 E(IMPR)=444.253 E(VDW )=1850.690 E(ELEC)=-36540.314 | | E(HARM)=0.000 E(CDIH)=18.450 E(NCS )=0.000 E(NOE )=64.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.688 E(kin)=53.097 temperature=1.948 | | Etotal =188.054 grad(E)=0.241 E(BOND)=52.416 E(ANGL)=33.784 | | E(DIHE)=11.343 E(IMPR)=18.585 E(VDW )=60.714 E(ELEC)=156.605 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.01653 0.02010 -0.04817 ang. mom. [amu A/ps] : 186955.15594 -49404.51241 215395.24428 kin. ener. [Kcal/mol] : 1.63760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-18396.272 E(kin)=6843.235 temperature=251.125 | | Etotal =-25239.507 grad(E)=26.312 E(BOND)=2873.620 E(ANGL)=2149.065 | | E(DIHE)=3955.170 E(IMPR)=558.195 E(VDW )=1807.788 E(ELEC)=-36665.707 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=62.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1210936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19299.074 E(kin)=6826.124 temperature=250.497 | | Etotal =-26125.198 grad(E)=25.010 E(BOND)=2707.634 E(ANGL)=1879.560 | | E(DIHE)=3940.906 E(IMPR)=431.356 E(VDW )=1882.020 E(ELEC)=-37050.775 | | E(HARM)=0.000 E(CDIH)=16.523 E(NCS )=0.000 E(NOE )=67.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18967.387 E(kin)=6921.819 temperature=254.008 | | Etotal =-25889.206 grad(E)=25.151 E(BOND)=2742.918 E(ANGL)=1952.751 | | E(DIHE)=3940.292 E(IMPR)=441.761 E(VDW )=1841.083 E(ELEC)=-36885.697 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=60.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=282.552 E(kin)=61.391 temperature=2.253 | | Etotal =236.825 grad(E)=0.308 E(BOND)=46.288 E(ANGL)=58.545 | | E(DIHE)=7.684 E(IMPR)=23.043 E(VDW )=26.908 E(ELEC)=161.729 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=3.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19514.667 E(kin)=6791.398 temperature=249.222 | | Etotal =-26306.065 grad(E)=24.743 E(BOND)=2697.041 E(ANGL)=1846.943 | | E(DIHE)=3941.016 E(IMPR)=427.343 E(VDW )=2089.683 E(ELEC)=-37386.468 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=64.927 | | 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)=-19418.245 E(kin)=6837.987 temperature=250.932 | | Etotal =-26256.232 grad(E)=24.716 E(BOND)=2698.253 E(ANGL)=1881.375 | | E(DIHE)=3930.746 E(IMPR)=426.053 E(VDW )=2007.033 E(ELEC)=-37284.090 | | E(HARM)=0.000 E(CDIH)=15.968 E(NCS )=0.000 E(NOE )=68.430 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.952 E(kin)=29.772 temperature=1.093 | | Etotal =70.685 grad(E)=0.152 E(BOND)=34.120 E(ANGL)=30.047 | | E(DIHE)=9.818 E(IMPR)=13.608 E(VDW )=45.760 E(ELEC)=87.565 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19192.816 E(kin)=6879.903 temperature=252.470 | | Etotal =-26072.719 grad(E)=24.933 E(BOND)=2720.585 E(ANGL)=1917.063 | | E(DIHE)=3935.519 E(IMPR)=433.907 E(VDW )=1924.058 E(ELEC)=-37084.893 | | E(HARM)=0.000 E(CDIH)=16.421 E(NCS )=0.000 E(NOE )=64.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=305.144 E(kin)=63.910 temperature=2.345 | | Etotal =253.413 grad(E)=0.326 E(BOND)=46.391 E(ANGL)=58.641 | | E(DIHE)=10.025 E(IMPR)=20.488 E(VDW )=91.070 E(ELEC)=237.889 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19634.239 E(kin)=6831.772 temperature=250.704 | | Etotal =-26466.011 grad(E)=24.304 E(BOND)=2677.200 E(ANGL)=1831.747 | | E(DIHE)=3926.142 E(IMPR)=423.341 E(VDW )=2131.385 E(ELEC)=-37539.448 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=67.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19611.725 E(kin)=6827.299 temperature=250.540 | | Etotal =-26439.024 grad(E)=24.502 E(BOND)=2680.754 E(ANGL)=1868.768 | | E(DIHE)=3955.913 E(IMPR)=425.958 E(VDW )=2089.832 E(ELEC)=-37533.711 | | E(HARM)=0.000 E(CDIH)=17.831 E(NCS )=0.000 E(NOE )=55.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.349 E(kin)=38.730 temperature=1.421 | | Etotal =42.623 grad(E)=0.116 E(BOND)=30.651 E(ANGL)=23.323 | | E(DIHE)=15.291 E(IMPR)=15.579 E(VDW )=19.546 E(ELEC)=44.549 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=5.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19332.452 E(kin)=6862.368 temperature=251.827 | | Etotal =-26194.821 grad(E)=24.789 E(BOND)=2707.308 E(ANGL)=1900.964 | | E(DIHE)=3942.317 E(IMPR)=431.258 E(VDW )=1979.316 E(ELEC)=-37234.499 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=61.624 | | 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 150 steps ----------------------- | E(kin)+E(total)=318.857 E(kin)=61.951 temperature=2.273 | | Etotal =270.621 grad(E)=0.342 E(BOND)=45.831 E(ANGL)=54.701 | | E(DIHE)=15.407 E(IMPR)=19.359 E(VDW )=108.460 E(ELEC)=288.362 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=6.587 | | 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 1215646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19607.409 E(kin)=6804.919 temperature=249.719 | | Etotal =-26412.328 grad(E)=24.515 E(BOND)=2748.030 E(ANGL)=1850.429 | | E(DIHE)=3953.915 E(IMPR)=408.592 E(VDW )=2065.168 E(ELEC)=-37544.898 | | E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=91.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19619.824 E(kin)=6808.848 temperature=249.863 | | Etotal =-26428.672 grad(E)=24.484 E(BOND)=2676.898 E(ANGL)=1877.904 | | E(DIHE)=3939.463 E(IMPR)=418.264 E(VDW )=2030.326 E(ELEC)=-37463.772 | | E(HARM)=0.000 E(CDIH)=19.648 E(NCS )=0.000 E(NOE )=72.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.844 E(kin)=25.910 temperature=0.951 | | Etotal =27.666 grad(E)=0.120 E(BOND)=40.386 E(ANGL)=25.684 | | E(DIHE)=9.577 E(IMPR)=12.026 E(VDW )=45.595 E(ELEC)=57.614 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=10.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19404.295 E(kin)=6848.988 temperature=251.336 | | Etotal =-26253.283 grad(E)=24.713 E(BOND)=2699.706 E(ANGL)=1895.199 | | E(DIHE)=3941.604 E(IMPR)=428.009 E(VDW )=1992.069 E(ELEC)=-37291.817 | | E(HARM)=0.000 E(CDIH)=17.580 E(NCS )=0.000 E(NOE )=64.367 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=302.949 E(kin)=59.862 temperature=2.197 | | Etotal =255.679 grad(E)=0.330 E(BOND)=46.438 E(ANGL)=50.088 | | E(DIHE)=14.230 E(IMPR)=18.679 E(VDW )=99.148 E(ELEC)=270.279 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=9.010 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.02017 -0.05077 0.00343 ang. mom. [amu A/ps] : 170461.54675 335427.39705 69040.91392 kin. ener. [Kcal/mol] : 1.63662 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-20085.123 E(kin)=6178.834 temperature=226.743 | | Etotal =-26263.957 grad(E)=25.139 E(BOND)=2709.842 E(ANGL)=1910.755 | | E(DIHE)=3953.915 E(IMPR)=534.825 E(VDW )=2065.168 E(ELEC)=-37544.898 | | E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=91.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1217402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20961.987 E(kin)=6184.793 temperature=226.962 | | Etotal =-27146.780 grad(E)=23.483 E(BOND)=2518.983 E(ANGL)=1732.169 | | E(DIHE)=3935.997 E(IMPR)=410.956 E(VDW )=2092.475 E(ELEC)=-37918.045 | | E(HARM)=0.000 E(CDIH)=14.499 E(NCS )=0.000 E(NOE )=66.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20652.493 E(kin)=6236.835 temperature=228.872 | | Etotal =-26889.329 grad(E)=23.815 E(BOND)=2542.967 E(ANGL)=1766.675 | | E(DIHE)=3946.308 E(IMPR)=417.599 E(VDW )=2038.170 E(ELEC)=-37688.398 | | E(HARM)=0.000 E(CDIH)=17.029 E(NCS )=0.000 E(NOE )=70.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=252.262 E(kin)=65.466 temperature=2.402 | | Etotal =199.280 grad(E)=0.278 E(BOND)=40.015 E(ANGL)=53.902 | | E(DIHE)=8.280 E(IMPR)=20.562 E(VDW )=39.121 E(ELEC)=133.611 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=8.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1218868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21139.153 E(kin)=6069.015 temperature=222.713 | | Etotal =-27208.168 grad(E)=23.384 E(BOND)=2505.769 E(ANGL)=1682.383 | | E(DIHE)=3945.827 E(IMPR)=406.656 E(VDW )=2163.756 E(ELEC)=-37990.870 | | E(HARM)=0.000 E(CDIH)=16.372 E(NCS )=0.000 E(NOE )=61.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21075.107 E(kin)=6150.317 temperature=225.697 | | Etotal =-27225.424 grad(E)=23.415 E(BOND)=2506.806 E(ANGL)=1715.675 | | E(DIHE)=3943.230 E(IMPR)=398.697 E(VDW )=2153.197 E(ELEC)=-38016.578 | | E(HARM)=0.000 E(CDIH)=18.016 E(NCS )=0.000 E(NOE )=55.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.066 E(kin)=32.881 temperature=1.207 | | Etotal =47.113 grad(E)=0.148 E(BOND)=39.587 E(ANGL)=21.130 | | E(DIHE)=5.297 E(IMPR)=11.468 E(VDW )=32.563 E(ELEC)=60.843 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=4.318 | | 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)=-20863.800 E(kin)=6193.576 temperature=227.284 | | Etotal =-27057.376 grad(E)=23.615 E(BOND)=2524.887 E(ANGL)=1741.175 | | E(DIHE)=3944.769 E(IMPR)=408.148 E(VDW )=2095.684 E(ELEC)=-37852.488 | | E(HARM)=0.000 E(CDIH)=17.522 E(NCS )=0.000 E(NOE )=62.928 | | 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 100 steps ----------------------- | E(kin)+E(total)=278.698 E(kin)=67.489 temperature=2.477 | | Etotal =221.825 grad(E)=0.299 E(BOND)=43.716 E(ANGL)=48.231 | | E(DIHE)=7.119 E(IMPR)=19.144 E(VDW )=67.847 E(ELEC)=194.171 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=9.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21200.183 E(kin)=6177.637 temperature=226.699 | | Etotal =-27377.820 grad(E)=23.238 E(BOND)=2456.494 E(ANGL)=1704.714 | | E(DIHE)=3941.170 E(IMPR)=382.858 E(VDW )=2130.560 E(ELEC)=-38078.728 | | E(HARM)=0.000 E(CDIH)=17.834 E(NCS )=0.000 E(NOE )=67.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21111.617 E(kin)=6141.505 temperature=225.373 | | Etotal =-27253.122 grad(E)=23.374 E(BOND)=2507.203 E(ANGL)=1703.218 | | E(DIHE)=3946.217 E(IMPR)=395.497 E(VDW )=2150.263 E(ELEC)=-38034.810 | | E(HARM)=0.000 E(CDIH)=17.100 E(NCS )=0.000 E(NOE )=62.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.143 E(kin)=31.413 temperature=1.153 | | Etotal =61.344 grad(E)=0.106 E(BOND)=32.071 E(ANGL)=22.779 | | E(DIHE)=8.951 E(IMPR)=10.574 E(VDW )=28.161 E(ELEC)=55.147 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=5.390 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20946.406 E(kin)=6176.219 temperature=226.647 | | Etotal =-27122.625 grad(E)=23.535 E(BOND)=2518.992 E(ANGL)=1728.523 | | E(DIHE)=3945.251 E(IMPR)=403.931 E(VDW )=2113.877 E(ELEC)=-37913.262 | | E(HARM)=0.000 E(CDIH)=17.381 E(NCS )=0.000 E(NOE )=62.682 | | 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 150 steps ----------------------- | E(kin)+E(total)=257.057 E(kin)=62.992 temperature=2.312 | | Etotal =206.333 grad(E)=0.276 E(BOND)=41.066 E(ANGL)=45.209 | | E(DIHE)=7.807 E(IMPR)=17.809 E(VDW )=63.207 E(ELEC)=183.128 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=8.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1223885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21178.319 E(kin)=6128.562 temperature=224.898 | | Etotal =-27306.882 grad(E)=23.600 E(BOND)=2529.488 E(ANGL)=1725.807 | | E(DIHE)=3949.345 E(IMPR)=384.669 E(VDW )=2183.472 E(ELEC)=-38162.374 | | E(HARM)=0.000 E(CDIH)=24.689 E(NCS )=0.000 E(NOE )=58.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21183.660 E(kin)=6128.828 temperature=224.908 | | Etotal =-27312.488 grad(E)=23.317 E(BOND)=2509.445 E(ANGL)=1712.696 | | E(DIHE)=3952.071 E(IMPR)=389.074 E(VDW )=2178.571 E(ELEC)=-38134.291 | | E(HARM)=0.000 E(CDIH)=19.989 E(NCS )=0.000 E(NOE )=59.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.481 E(kin)=32.480 temperature=1.192 | | Etotal =37.681 grad(E)=0.179 E(BOND)=26.468 E(ANGL)=23.863 | | E(DIHE)=9.508 E(IMPR)=10.299 E(VDW )=17.418 E(ELEC)=33.601 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=7.496 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21005.719 E(kin)=6164.371 temperature=226.213 | | Etotal =-27170.091 grad(E)=23.480 E(BOND)=2516.605 E(ANGL)=1724.566 | | E(DIHE)=3946.956 E(IMPR)=400.217 E(VDW )=2130.050 E(ELEC)=-37968.519 | | E(HARM)=0.000 E(CDIH)=18.033 E(NCS )=0.000 E(NOE )=62.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=245.461 E(kin)=60.505 temperature=2.220 | | Etotal =197.595 grad(E)=0.272 E(BOND)=38.171 E(ANGL)=41.500 | | E(DIHE)=8.777 E(IMPR)=17.486 E(VDW )=62.104 E(ELEC)=185.995 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=8.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00028 -0.00623 0.00783 ang. mom. [amu A/ps] :-203050.61458-137103.79008-259236.30968 kin. ener. [Kcal/mol] : 0.05477 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-21799.038 E(kin)=5454.785 temperature=200.173 | | Etotal =-27253.823 grad(E)=23.733 E(BOND)=2496.661 E(ANGL)=1783.923 | | E(DIHE)=3949.345 E(IMPR)=412.439 E(VDW )=2183.472 E(ELEC)=-38162.374 | | E(HARM)=0.000 E(CDIH)=24.689 E(NCS )=0.000 E(NOE )=58.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22621.276 E(kin)=5493.091 temperature=201.579 | | Etotal =-28114.367 grad(E)=22.566 E(BOND)=2393.550 E(ANGL)=1553.090 | | E(DIHE)=3958.930 E(IMPR)=358.994 E(VDW )=2172.262 E(ELEC)=-38624.907 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=58.769 | | 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)=-22278.687 E(kin)=5551.116 temperature=203.708 | | Etotal =-27829.803 grad(E)=22.832 E(BOND)=2394.021 E(ANGL)=1624.920 | | E(DIHE)=3965.441 E(IMPR)=374.430 E(VDW )=2118.189 E(ELEC)=-38383.477 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=58.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.690 E(kin)=45.555 temperature=1.672 | | Etotal =230.230 grad(E)=0.290 E(BOND)=35.945 E(ANGL)=54.357 | | E(DIHE)=8.354 E(IMPR)=10.883 E(VDW )=41.661 E(ELEC)=173.518 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=3.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22795.109 E(kin)=5506.238 temperature=202.061 | | Etotal =-28301.347 grad(E)=22.155 E(BOND)=2345.843 E(ANGL)=1546.440 | | E(DIHE)=3946.006 E(IMPR)=342.919 E(VDW )=2270.964 E(ELEC)=-38826.646 | | E(HARM)=0.000 E(CDIH)=12.366 E(NCS )=0.000 E(NOE )=60.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22712.253 E(kin)=5471.255 temperature=200.777 | | Etotal =-28183.508 grad(E)=22.356 E(BOND)=2364.325 E(ANGL)=1568.762 | | E(DIHE)=3959.832 E(IMPR)=357.207 E(VDW )=2259.790 E(ELEC)=-38766.542 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=56.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.413 E(kin)=29.689 temperature=1.089 | | Etotal =45.936 grad(E)=0.094 E(BOND)=20.349 E(ANGL)=24.407 | | E(DIHE)=10.313 E(IMPR)=8.323 E(VDW )=44.124 E(ELEC)=69.074 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22495.470 E(kin)=5511.186 temperature=202.243 | | Etotal =-28006.655 grad(E)=22.594 E(BOND)=2379.173 E(ANGL)=1596.841 | | E(DIHE)=3962.636 E(IMPR)=365.818 E(VDW )=2188.990 E(ELEC)=-38575.009 | | E(HARM)=0.000 E(CDIH)=17.124 E(NCS )=0.000 E(NOE )=57.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=284.295 E(kin)=55.433 temperature=2.034 | | Etotal =242.558 grad(E)=0.321 E(BOND)=32.764 E(ANGL)=50.632 | | E(DIHE)=9.795 E(IMPR)=12.962 E(VDW )=82.788 E(ELEC)=232.647 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=4.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1228877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22856.257 E(kin)=5444.882 temperature=199.810 | | Etotal =-28301.139 grad(E)=22.261 E(BOND)=2382.313 E(ANGL)=1566.116 | | E(DIHE)=3926.926 E(IMPR)=349.881 E(VDW )=2459.955 E(ELEC)=-39074.187 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=72.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22838.655 E(kin)=5456.375 temperature=200.231 | | Etotal =-28295.030 grad(E)=22.204 E(BOND)=2354.165 E(ANGL)=1564.362 | | E(DIHE)=3939.641 E(IMPR)=354.289 E(VDW )=2348.000 E(ELEC)=-38931.545 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=60.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.475 E(kin)=21.968 temperature=0.806 | | Etotal =23.041 grad(E)=0.097 E(BOND)=23.475 E(ANGL)=18.087 | | E(DIHE)=8.788 E(IMPR)=9.483 E(VDW )=46.401 E(ELEC)=56.691 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=5.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22609.865 E(kin)=5492.916 temperature=201.572 | | Etotal =-28102.780 grad(E)=22.464 E(BOND)=2370.837 E(ANGL)=1586.015 | | E(DIHE)=3954.971 E(IMPR)=361.975 E(VDW )=2241.993 E(ELEC)=-38693.854 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=58.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=283.081 E(kin)=53.638 temperature=1.968 | | Etotal =240.583 grad(E)=0.325 E(BOND)=32.223 E(ANGL)=45.305 | | E(DIHE)=14.395 E(IMPR)=13.097 E(VDW )=104.430 E(ELEC)=255.739 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1231773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22916.109 E(kin)=5461.227 temperature=200.409 | | Etotal =-28377.337 grad(E)=22.202 E(BOND)=2373.888 E(ANGL)=1571.193 | | E(DIHE)=3940.591 E(IMPR)=352.098 E(VDW )=2421.680 E(ELEC)=-39120.345 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=65.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22885.649 E(kin)=5458.043 temperature=200.293 | | Etotal =-28343.693 grad(E)=22.163 E(BOND)=2347.172 E(ANGL)=1564.466 | | E(DIHE)=3930.263 E(IMPR)=355.093 E(VDW )=2435.618 E(ELEC)=-39063.495 | | E(HARM)=0.000 E(CDIH)=16.146 E(NCS )=0.000 E(NOE )=71.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.457 E(kin)=20.792 temperature=0.763 | | Etotal =29.910 grad(E)=0.072 E(BOND)=26.354 E(ANGL)=17.206 | | E(DIHE)=4.304 E(IMPR)=9.358 E(VDW )=16.549 E(ELEC)=18.451 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22678.811 E(kin)=5484.198 temperature=201.252 | | Etotal =-28163.008 grad(E)=22.388 E(BOND)=2364.921 E(ANGL)=1580.628 | | E(DIHE)=3948.794 E(IMPR)=360.255 E(VDW )=2290.399 E(ELEC)=-38786.265 | | E(HARM)=0.000 E(CDIH)=16.567 E(NCS )=0.000 E(NOE )=61.693 | | 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 200 steps ----------------------- | E(kin)+E(total)=272.925 E(kin)=49.938 temperature=1.833 | | Etotal =233.487 grad(E)=0.312 E(BOND)=32.518 E(ANGL)=41.237 | | E(DIHE)=16.568 E(IMPR)=12.626 E(VDW )=123.601 E(ELEC)=273.415 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=7.116 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.01741 -0.00489 0.01380 ang. mom. [amu A/ps] : -97143.11592 171911.71211-246978.88653 kin. ener. [Kcal/mol] : 0.28256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-23649.593 E(kin)=4692.402 temperature=172.196 | | Etotal =-28341.996 grad(E)=22.257 E(BOND)=2344.478 E(ANGL)=1624.167 | | E(DIHE)=3940.591 E(IMPR)=363.875 E(VDW )=2421.680 E(ELEC)=-39120.345 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=65.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1235083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24216.674 E(kin)=4828.126 temperature=177.177 | | Etotal =-29044.800 grad(E)=20.892 E(BOND)=2238.818 E(ANGL)=1410.983 | | E(DIHE)=3934.106 E(IMPR)=324.129 E(VDW )=2334.899 E(ELEC)=-39377.592 | | E(HARM)=0.000 E(CDIH)=19.679 E(NCS )=0.000 E(NOE )=70.177 | | 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)=-23974.849 E(kin)=4839.779 temperature=177.604 | | Etotal =-28814.628 grad(E)=21.290 E(BOND)=2243.196 E(ANGL)=1484.601 | | E(DIHE)=3932.727 E(IMPR)=333.843 E(VDW )=2324.702 E(ELEC)=-39219.975 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=69.236 | | 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)=184.670 E(kin)=44.466 temperature=1.632 | | Etotal =170.039 grad(E)=0.265 E(BOND)=31.855 E(ANGL)=44.722 | | E(DIHE)=8.313 E(IMPR)=10.711 E(VDW )=41.303 E(ELEC)=99.179 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=2.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1234900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24376.712 E(kin)=4823.904 temperature=177.022 | | Etotal =-29200.617 grad(E)=20.809 E(BOND)=2208.513 E(ANGL)=1383.377 | | E(DIHE)=3940.556 E(IMPR)=322.536 E(VDW )=2393.093 E(ELEC)=-39528.431 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=65.462 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24316.575 E(kin)=4788.290 temperature=175.715 | | Etotal =-29104.866 grad(E)=20.931 E(BOND)=2207.901 E(ANGL)=1434.670 | | E(DIHE)=3933.461 E(IMPR)=325.150 E(VDW )=2371.940 E(ELEC)=-39455.465 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=61.583 | | 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)=46.619 E(kin)=19.990 temperature=0.734 | | Etotal =45.089 grad(E)=0.125 E(BOND)=28.006 E(ANGL)=20.937 | | E(DIHE)=3.883 E(IMPR)=7.138 E(VDW )=46.228 E(ELEC)=81.933 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=8.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24145.712 E(kin)=4814.035 temperature=176.660 | | Etotal =-28959.747 grad(E)=21.110 E(BOND)=2225.549 E(ANGL)=1459.635 | | E(DIHE)=3933.094 E(IMPR)=329.496 E(VDW )=2348.321 E(ELEC)=-39337.720 | | E(HARM)=0.000 E(CDIH)=16.468 E(NCS )=0.000 E(NOE )=65.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.560 E(kin)=43.025 temperature=1.579 | | Etotal =191.135 grad(E)=0.274 E(BOND)=34.799 E(ANGL)=42.924 | | E(DIHE)=6.498 E(IMPR)=10.086 E(VDW )=49.793 E(ELEC)=148.791 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=7.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24426.588 E(kin)=4826.511 temperature=177.117 | | Etotal =-29253.099 grad(E)=20.559 E(BOND)=2202.952 E(ANGL)=1388.659 | | E(DIHE)=3955.496 E(IMPR)=320.495 E(VDW )=2507.960 E(ELEC)=-39695.662 | | E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=52.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24414.120 E(kin)=4774.726 temperature=175.217 | | Etotal =-29188.846 grad(E)=20.823 E(BOND)=2200.005 E(ANGL)=1422.051 | | E(DIHE)=3943.250 E(IMPR)=322.736 E(VDW )=2466.379 E(ELEC)=-39614.324 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=55.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.776 E(kin)=25.018 temperature=0.918 | | Etotal =24.832 grad(E)=0.101 E(BOND)=28.176 E(ANGL)=28.257 | | E(DIHE)=6.439 E(IMPR)=6.691 E(VDW )=43.174 E(ELEC)=49.458 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=2.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24235.181 E(kin)=4800.932 temperature=176.179 | | Etotal =-29036.113 grad(E)=21.015 E(BOND)=2217.034 E(ANGL)=1447.107 | | E(DIHE)=3936.480 E(IMPR)=327.243 E(VDW )=2387.674 E(ELEC)=-39429.922 | | E(HARM)=0.000 E(CDIH)=16.146 E(NCS )=0.000 E(NOE )=62.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.217 E(kin)=42.263 temperature=1.551 | | Etotal =190.327 grad(E)=0.268 E(BOND)=34.885 E(ANGL)=42.525 | | E(DIHE)=8.056 E(IMPR)=9.638 E(VDW )=73.291 E(ELEC)=180.490 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=7.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1238183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24454.474 E(kin)=4785.985 temperature=175.630 | | Etotal =-29240.459 grad(E)=20.748 E(BOND)=2233.582 E(ANGL)=1446.387 | | E(DIHE)=3933.820 E(IMPR)=333.057 E(VDW )=2516.247 E(ELEC)=-39786.066 | | E(HARM)=0.000 E(CDIH)=25.444 E(NCS )=0.000 E(NOE )=57.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24448.826 E(kin)=4771.554 temperature=175.101 | | Etotal =-29220.380 grad(E)=20.787 E(BOND)=2203.278 E(ANGL)=1427.055 | | E(DIHE)=3947.148 E(IMPR)=321.945 E(VDW )=2479.250 E(ELEC)=-39669.488 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=53.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.945 E(kin)=18.097 temperature=0.664 | | Etotal =19.008 grad(E)=0.126 E(BOND)=28.503 E(ANGL)=21.758 | | E(DIHE)=7.102 E(IMPR)=10.765 E(VDW )=24.092 E(ELEC)=44.777 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=2.526 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24288.593 E(kin)=4793.587 temperature=175.909 | | Etotal =-29082.180 grad(E)=20.958 E(BOND)=2213.595 E(ANGL)=1442.094 | | E(DIHE)=3939.147 E(IMPR)=325.918 E(VDW )=2410.568 E(ELEC)=-39489.813 | | E(HARM)=0.000 E(CDIH)=16.306 E(NCS )=0.000 E(NOE )=60.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.447 E(kin)=39.791 temperature=1.460 | | Etotal =183.371 grad(E)=0.260 E(BOND)=33.931 E(ANGL)=39.370 | | E(DIHE)=9.090 E(IMPR)=10.193 E(VDW )=75.803 E(ELEC)=188.930 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=7.728 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : -0.03158 -0.01179 -0.00334 ang. mom. [amu A/ps] :-146097.14732 112496.54607-146241.79711 kin. ener. [Kcal/mol] : 0.62692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-25114.884 E(kin)=4078.619 temperature=149.672 | | Etotal =-29193.504 grad(E)=20.881 E(BOND)=2217.722 E(ANGL)=1497.700 | | E(DIHE)=3933.820 E(IMPR)=344.558 E(VDW )=2516.247 E(ELEC)=-39786.066 | | E(HARM)=0.000 E(CDIH)=25.444 E(NCS )=0.000 E(NOE )=57.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25834.113 E(kin)=4130.477 temperature=151.575 | | Etotal =-29964.590 grad(E)=19.540 E(BOND)=2090.613 E(ANGL)=1298.289 | | E(DIHE)=3944.543 E(IMPR)=295.294 E(VDW )=2566.426 E(ELEC)=-40227.202 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=52.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25554.212 E(kin)=4176.251 temperature=153.255 | | Etotal =-29730.463 grad(E)=19.756 E(BOND)=2101.800 E(ANGL)=1311.773 | | E(DIHE)=3951.135 E(IMPR)=295.881 E(VDW )=2458.651 E(ELEC)=-39921.650 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=55.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.207 E(kin)=48.742 temperature=1.789 | | Etotal =194.492 grad(E)=0.353 E(BOND)=40.257 E(ANGL)=45.087 | | E(DIHE)=6.471 E(IMPR)=13.485 E(VDW )=46.994 E(ELEC)=145.958 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25997.440 E(kin)=4101.113 temperature=150.498 | | Etotal =-30098.553 grad(E)=19.113 E(BOND)=2099.779 E(ANGL)=1243.803 | | E(DIHE)=3933.619 E(IMPR)=302.610 E(VDW )=2542.719 E(ELEC)=-40295.537 | | E(HARM)=0.000 E(CDIH)=16.444 E(NCS )=0.000 E(NOE )=58.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25939.157 E(kin)=4106.097 temperature=150.681 | | Etotal =-30045.254 grad(E)=19.318 E(BOND)=2070.837 E(ANGL)=1266.810 | | E(DIHE)=3931.435 E(IMPR)=291.296 E(VDW )=2579.434 E(ELEC)=-40258.834 | | E(HARM)=0.000 E(CDIH)=16.616 E(NCS )=0.000 E(NOE )=57.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.674 E(kin)=25.440 temperature=0.934 | | Etotal =44.478 grad(E)=0.223 E(BOND)=36.076 E(ANGL)=22.691 | | E(DIHE)=7.625 E(IMPR)=8.276 E(VDW )=25.903 E(ELEC)=28.789 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=2.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25746.684 E(kin)=4141.174 temperature=151.968 | | Etotal =-29887.858 grad(E)=19.537 E(BOND)=2086.318 E(ANGL)=1289.292 | | E(DIHE)=3941.285 E(IMPR)=293.588 E(VDW )=2519.042 E(ELEC)=-40090.242 | | E(HARM)=0.000 E(CDIH)=16.331 E(NCS )=0.000 E(NOE )=56.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.352 E(kin)=52.363 temperature=1.922 | | Etotal =211.367 grad(E)=0.368 E(BOND)=41.240 E(ANGL)=42.182 | | E(DIHE)=12.125 E(IMPR)=11.420 E(VDW )=71.322 E(ELEC)=198.720 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26034.339 E(kin)=4126.174 temperature=151.417 | | Etotal =-30160.513 grad(E)=18.943 E(BOND)=2069.537 E(ANGL)=1228.436 | | E(DIHE)=3935.805 E(IMPR)=293.604 E(VDW )=2573.050 E(ELEC)=-40345.068 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=71.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26012.889 E(kin)=4092.322 temperature=150.175 | | Etotal =-30105.212 grad(E)=19.226 E(BOND)=2052.163 E(ANGL)=1267.218 | | E(DIHE)=3933.172 E(IMPR)=293.264 E(VDW )=2507.278 E(ELEC)=-40233.509 | | E(HARM)=0.000 E(CDIH)=16.450 E(NCS )=0.000 E(NOE )=58.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.203 E(kin)=23.593 temperature=0.866 | | Etotal =27.797 grad(E)=0.220 E(BOND)=30.206 E(ANGL)=22.375 | | E(DIHE)=3.849 E(IMPR)=7.081 E(VDW )=28.043 E(ELEC)=46.985 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=6.728 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-25835.419 E(kin)=4124.890 temperature=151.370 | | Etotal =-29960.310 grad(E)=19.433 E(BOND)=2074.933 E(ANGL)=1281.934 | | E(DIHE)=3938.581 E(IMPR)=293.480 E(VDW )=2515.121 E(ELEC)=-40137.998 | | E(HARM)=0.000 E(CDIH)=16.370 E(NCS )=0.000 E(NOE )=57.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.642 E(kin)=50.436 temperature=1.851 | | Etotal =201.345 grad(E)=0.357 E(BOND)=41.197 E(ANGL)=38.228 | | E(DIHE)=10.844 E(IMPR)=10.182 E(VDW )=60.697 E(ELEC)=177.830 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26031.681 E(kin)=4112.320 temperature=150.909 | | Etotal =-30144.002 grad(E)=19.090 E(BOND)=2085.809 E(ANGL)=1291.017 | | E(DIHE)=3940.017 E(IMPR)=286.796 E(VDW )=2652.995 E(ELEC)=-40465.667 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=50.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26017.432 E(kin)=4087.273 temperature=149.990 | | Etotal =-30104.705 grad(E)=19.225 E(BOND)=2067.738 E(ANGL)=1271.507 | | E(DIHE)=3933.400 E(IMPR)=292.040 E(VDW )=2597.783 E(ELEC)=-40340.013 | | E(HARM)=0.000 E(CDIH)=15.712 E(NCS )=0.000 E(NOE )=57.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.674 E(kin)=20.210 temperature=0.742 | | Etotal =22.192 grad(E)=0.165 E(BOND)=36.244 E(ANGL)=20.175 | | E(DIHE)=5.810 E(IMPR)=7.587 E(VDW )=27.588 E(ELEC)=51.583 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=6.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25880.922 E(kin)=4115.486 temperature=151.025 | | Etotal =-29996.409 grad(E)=19.381 E(BOND)=2073.134 E(ANGL)=1279.327 | | E(DIHE)=3937.286 E(IMPR)=293.120 E(VDW )=2535.786 E(ELEC)=-40188.501 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=57.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=222.859 E(kin)=47.700 temperature=1.750 | | Etotal =185.573 grad(E)=0.332 E(BOND)=40.137 E(ANGL)=34.902 | | E(DIHE)=10.083 E(IMPR)=9.620 E(VDW )=65.073 E(ELEC)=178.982 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=5.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.01063 -0.01335 0.01288 ang. mom. [amu A/ps] : -46667.71030 -51495.73061 110605.93847 kin. ener. [Kcal/mol] : 0.24973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-26660.086 E(kin)=3426.373 temperature=125.737 | | Etotal =-30086.459 grad(E)=19.275 E(BOND)=2085.809 E(ANGL)=1340.553 | | E(DIHE)=3940.017 E(IMPR)=294.802 E(VDW )=2652.995 E(ELEC)=-40465.667 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=50.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1244346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27416.819 E(kin)=3471.750 temperature=127.402 | | Etotal =-30888.569 grad(E)=17.811 E(BOND)=1945.671 E(ANGL)=1112.887 | | E(DIHE)=3932.800 E(IMPR)=256.407 E(VDW )=2596.044 E(ELEC)=-40816.586 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=68.694 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-27114.901 E(kin)=3499.534 temperature=128.422 | | Etotal =-30614.435 grad(E)=18.269 E(BOND)=1954.642 E(ANGL)=1171.357 | | E(DIHE)=3942.505 E(IMPR)=277.324 E(VDW )=2580.707 E(ELEC)=-40614.460 | | E(HARM)=0.000 E(CDIH)=16.315 E(NCS )=0.000 E(NOE )=57.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.019 E(kin)=40.387 temperature=1.482 | | Etotal =198.560 grad(E)=0.319 E(BOND)=48.482 E(ANGL)=46.368 | | E(DIHE)=3.430 E(IMPR)=9.409 E(VDW )=32.013 E(ELEC)=117.948 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1244913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27547.287 E(kin)=3423.795 temperature=125.642 | | Etotal =-30971.082 grad(E)=17.498 E(BOND)=1963.692 E(ANGL)=1087.674 | | E(DIHE)=3938.365 E(IMPR)=264.215 E(VDW )=2806.200 E(ELEC)=-41104.819 | | E(HARM)=0.000 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=55.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27486.401 E(kin)=3420.235 temperature=125.512 | | Etotal =-30906.635 grad(E)=17.778 E(BOND)=1913.071 E(ANGL)=1114.147 | | E(DIHE)=3938.859 E(IMPR)=263.074 E(VDW )=2686.595 E(ELEC)=-40895.551 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=57.019 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.446 E(kin)=19.990 temperature=0.734 | | Etotal =32.513 grad(E)=0.133 E(BOND)=38.197 E(ANGL)=17.852 | | E(DIHE)=4.087 E(IMPR)=7.309 E(VDW )=58.969 E(ELEC)=90.817 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27300.651 E(kin)=3459.884 temperature=126.967 | | Etotal =-30760.535 grad(E)=18.024 E(BOND)=1933.856 E(ANGL)=1142.752 | | E(DIHE)=3940.682 E(IMPR)=270.199 E(VDW )=2633.651 E(ELEC)=-40755.005 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=57.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.602 E(kin)=50.867 temperature=1.867 | | Etotal =203.928 grad(E)=0.346 E(BOND)=48.341 E(ANGL)=45.306 | | E(DIHE)=4.190 E(IMPR)=11.034 E(VDW )=71.092 E(ELEC)=175.593 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=4.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1246316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1247162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27596.573 E(kin)=3403.970 temperature=124.915 | | Etotal =-31000.544 grad(E)=17.617 E(BOND)=1924.793 E(ANGL)=1097.170 | | E(DIHE)=3950.438 E(IMPR)=248.149 E(VDW )=2758.935 E(ELEC)=-41051.920 | | E(HARM)=0.000 E(CDIH)=12.473 E(NCS )=0.000 E(NOE )=59.419 | | 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)=-27595.661 E(kin)=3412.331 temperature=125.222 | | Etotal =-31007.992 grad(E)=17.637 E(BOND)=1911.145 E(ANGL)=1087.422 | | E(DIHE)=3942.782 E(IMPR)=260.984 E(VDW )=2779.863 E(ELEC)=-41062.506 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=57.455 | | 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)=21.896 E(kin)=24.522 temperature=0.900 | | Etotal =25.540 grad(E)=0.125 E(BOND)=35.418 E(ANGL)=13.618 | | E(DIHE)=4.938 E(IMPR)=7.355 E(VDW )=14.788 E(ELEC)=27.713 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=4.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27398.987 E(kin)=3444.033 temperature=126.385 | | Etotal =-30843.021 grad(E)=17.895 E(BOND)=1926.286 E(ANGL)=1124.309 | | E(DIHE)=3941.382 E(IMPR)=267.127 E(VDW )=2682.388 E(ELEC)=-40857.506 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=57.216 | | 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 150 steps ----------------------- | E(kin)+E(total)=245.706 E(kin)=49.274 temperature=1.808 | | Etotal =203.837 grad(E)=0.344 E(BOND)=45.723 E(ANGL)=45.940 | | E(DIHE)=4.562 E(IMPR)=10.866 E(VDW )=90.515 E(ELEC)=204.509 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=4.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1247792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27544.425 E(kin)=3395.051 temperature=124.587 | | Etotal =-30939.476 grad(E)=17.862 E(BOND)=1957.863 E(ANGL)=1140.493 | | E(DIHE)=3928.456 E(IMPR)=251.853 E(VDW )=2753.872 E(ELEC)=-41039.520 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=54.069 | | 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)=-27561.192 E(kin)=3400.408 temperature=124.784 | | Etotal =-30961.600 grad(E)=17.692 E(BOND)=1911.545 E(ANGL)=1099.043 | | E(DIHE)=3945.386 E(IMPR)=258.012 E(VDW )=2712.908 E(ELEC)=-40958.046 | | E(HARM)=0.000 E(CDIH)=15.746 E(NCS )=0.000 E(NOE )=53.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.693 E(kin)=21.212 temperature=0.778 | | Etotal =21.618 grad(E)=0.135 E(BOND)=36.127 E(ANGL)=20.398 | | E(DIHE)=6.773 E(IMPR)=8.359 E(VDW )=26.071 E(ELEC)=52.985 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27439.538 E(kin)=3433.127 temperature=125.985 | | Etotal =-30872.665 grad(E)=17.844 E(BOND)=1922.601 E(ANGL)=1117.992 | | E(DIHE)=3942.383 E(IMPR)=264.849 E(VDW )=2690.018 E(ELEC)=-40882.641 | | E(HARM)=0.000 E(CDIH)=15.769 E(NCS )=0.000 E(NOE )=56.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.184 E(kin)=47.857 temperature=1.756 | | Etotal =184.162 grad(E)=0.318 E(BOND)=43.989 E(ANGL)=42.504 | | E(DIHE)=5.485 E(IMPR)=11.027 E(VDW )=80.556 E(ELEC)=184.296 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=4.599 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : -0.00782 -0.00661 0.01163 ang. mom. [amu A/ps] : 122710.22298-130369.31939 -88378.61252 kin. ener. [Kcal/mol] : 0.13128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-28163.987 E(kin)=2736.118 temperature=100.407 | | Etotal =-30900.105 grad(E)=17.977 E(BOND)=1957.863 E(ANGL)=1179.864 | | E(DIHE)=3928.456 E(IMPR)=251.853 E(VDW )=2753.872 E(ELEC)=-41039.520 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=54.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28961.160 E(kin)=2742.915 temperature=100.656 | | Etotal =-31704.076 grad(E)=16.138 E(BOND)=1781.810 E(ANGL)=955.033 | | E(DIHE)=3941.498 E(IMPR)=239.962 E(VDW )=2813.036 E(ELEC)=-41507.073 | | E(HARM)=0.000 E(CDIH)=13.140 E(NCS )=0.000 E(NOE )=58.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28654.131 E(kin)=2821.812 temperature=103.551 | | Etotal =-31475.943 grad(E)=16.552 E(BOND)=1794.785 E(ANGL)=993.604 | | E(DIHE)=3941.012 E(IMPR)=242.751 E(VDW )=2725.930 E(ELEC)=-41242.673 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=53.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=245.443 E(kin)=51.430 temperature=1.887 | | Etotal =209.002 grad(E)=0.447 E(BOND)=41.234 E(ANGL)=48.242 | | E(DIHE)=5.160 E(IMPR)=10.046 E(VDW )=36.252 E(ELEC)=155.857 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.483 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1250066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29070.476 E(kin)=2750.884 temperature=100.949 | | Etotal =-31821.360 grad(E)=15.847 E(BOND)=1779.541 E(ANGL)=927.633 | | E(DIHE)=3941.245 E(IMPR)=230.507 E(VDW )=2956.477 E(ELEC)=-41722.555 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=52.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29018.199 E(kin)=2738.104 temperature=100.480 | | Etotal =-31756.303 grad(E)=16.045 E(BOND)=1765.179 E(ANGL)=957.343 | | E(DIHE)=3945.504 E(IMPR)=233.539 E(VDW )=2924.085 E(ELEC)=-41650.586 | | E(HARM)=0.000 E(CDIH)=13.542 E(NCS )=0.000 E(NOE )=55.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.879 E(kin)=17.615 temperature=0.646 | | Etotal =37.661 grad(E)=0.193 E(BOND)=34.553 E(ANGL)=17.044 | | E(DIHE)=5.318 E(IMPR)=5.146 E(VDW )=44.116 E(ELEC)=86.264 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=3.886 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-28836.165 E(kin)=2779.958 temperature=102.016 | | Etotal =-31616.123 grad(E)=16.298 E(BOND)=1779.982 E(ANGL)=975.474 | | E(DIHE)=3943.258 E(IMPR)=238.145 E(VDW )=2825.007 E(ELEC)=-41446.630 | | E(HARM)=0.000 E(CDIH)=14.306 E(NCS )=0.000 E(NOE )=54.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.583 E(kin)=56.828 temperature=2.085 | | Etotal =205.428 grad(E)=0.428 E(BOND)=40.819 E(ANGL)=40.467 | | E(DIHE)=5.701 E(IMPR)=9.215 E(VDW )=106.989 E(ELEC)=239.718 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=4.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1251222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29031.439 E(kin)=2736.863 temperature=100.434 | | Etotal =-31768.302 grad(E)=16.027 E(BOND)=1775.137 E(ANGL)=935.738 | | E(DIHE)=3938.455 E(IMPR)=226.410 E(VDW )=2884.957 E(ELEC)=-41606.213 | | E(HARM)=0.000 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=62.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29045.937 E(kin)=2720.092 temperature=99.819 | | Etotal =-31766.029 grad(E)=15.993 E(BOND)=1759.477 E(ANGL)=950.957 | | E(DIHE)=3937.323 E(IMPR)=232.983 E(VDW )=2920.522 E(ELEC)=-41635.961 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=54.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.891 E(kin)=15.821 temperature=0.581 | | Etotal =23.960 grad(E)=0.123 E(BOND)=27.342 E(ANGL)=13.642 | | E(DIHE)=5.670 E(IMPR)=6.505 E(VDW )=31.946 E(ELEC)=48.400 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=4.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28906.089 E(kin)=2760.003 temperature=101.283 | | Etotal =-31666.092 grad(E)=16.197 E(BOND)=1773.147 E(ANGL)=967.301 | | E(DIHE)=3941.280 E(IMPR)=236.424 E(VDW )=2856.845 E(ELEC)=-41509.740 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=54.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.033 E(kin)=55.071 temperature=2.021 | | Etotal =182.534 grad(E)=0.384 E(BOND)=38.124 E(ANGL)=35.880 | | E(DIHE)=6.341 E(IMPR)=8.754 E(VDW )=99.993 E(ELEC)=216.925 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=4.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1252644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1253196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29015.138 E(kin)=2725.529 temperature=100.018 | | Etotal =-31740.667 grad(E)=16.147 E(BOND)=1770.410 E(ANGL)=982.943 | | E(DIHE)=3929.590 E(IMPR)=236.689 E(VDW )=2837.430 E(ELEC)=-41556.953 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=47.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29027.069 E(kin)=2723.413 temperature=99.940 | | Etotal =-31750.482 grad(E)=16.002 E(BOND)=1759.281 E(ANGL)=966.275 | | E(DIHE)=3933.952 E(IMPR)=233.837 E(VDW )=2850.624 E(ELEC)=-41561.682 | | E(HARM)=0.000 E(CDIH)=13.686 E(NCS )=0.000 E(NOE )=53.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.046 E(kin)=13.194 temperature=0.484 | | Etotal =16.247 grad(E)=0.107 E(BOND)=29.294 E(ANGL)=11.930 | | E(DIHE)=3.599 E(IMPR)=5.477 E(VDW )=9.079 E(ELEC)=28.488 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=4.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28936.334 E(kin)=2750.856 temperature=100.948 | | Etotal =-31687.189 grad(E)=16.148 E(BOND)=1769.681 E(ANGL)=967.045 | | E(DIHE)=3939.448 E(IMPR)=235.777 E(VDW )=2855.290 E(ELEC)=-41522.725 | | E(HARM)=0.000 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=54.291 | | 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 200 steps ----------------------- | E(kin)+E(total)=205.211 E(kin)=50.687 temperature=1.860 | | Etotal =162.451 grad(E)=0.347 E(BOND)=36.615 E(ANGL)=31.643 | | E(DIHE)=6.593 E(IMPR)=8.138 E(VDW )=86.757 E(ELEC)=189.740 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=4.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00565 0.00239 0.02339 ang. mom. [amu A/ps] : 235413.19700 -6823.78654 51031.31450 kin. ener. [Kcal/mol] : 0.31949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-29685.464 E(kin)=2055.203 temperature=75.419 | | Etotal =-31740.667 grad(E)=16.147 E(BOND)=1770.410 E(ANGL)=982.943 | | E(DIHE)=3929.590 E(IMPR)=236.689 E(VDW )=2837.430 E(ELEC)=-41556.953 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=47.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1253834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30436.828 E(kin)=2066.014 temperature=75.816 | | Etotal =-32502.842 grad(E)=14.054 E(BOND)=1603.243 E(ANGL)=795.591 | | E(DIHE)=3933.225 E(IMPR)=205.761 E(VDW )=2904.160 E(ELEC)=-42017.771 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=60.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30148.807 E(kin)=2134.905 temperature=78.344 | | Etotal =-32283.712 grad(E)=14.443 E(BOND)=1633.403 E(ANGL)=853.858 | | E(DIHE)=3926.285 E(IMPR)=210.437 E(VDW )=2850.470 E(ELEC)=-41822.168 | | E(HARM)=0.000 E(CDIH)=12.661 E(NCS )=0.000 E(NOE )=51.342 | | 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)=228.081 E(kin)=47.714 temperature=1.751 | | Etotal =193.382 grad(E)=0.475 E(BOND)=36.449 E(ANGL)=36.199 | | E(DIHE)=3.210 E(IMPR)=8.225 E(VDW )=18.365 E(ELEC)=152.973 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=3.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1254432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1255491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30559.115 E(kin)=2061.745 temperature=75.659 | | Etotal =-32620.860 grad(E)=13.818 E(BOND)=1595.462 E(ANGL)=785.623 | | E(DIHE)=3925.555 E(IMPR)=206.836 E(VDW )=3111.273 E(ELEC)=-42309.680 | | E(HARM)=0.000 E(CDIH)=11.658 E(NCS )=0.000 E(NOE )=52.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30515.988 E(kin)=2058.446 temperature=75.538 | | Etotal =-32574.434 grad(E)=13.869 E(BOND)=1602.516 E(ANGL)=806.964 | | E(DIHE)=3923.994 E(IMPR)=202.651 E(VDW )=3031.635 E(ELEC)=-42205.101 | | E(HARM)=0.000 E(CDIH)=11.978 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)=32.871 E(kin)=16.931 temperature=0.621 | | Etotal =30.275 grad(E)=0.168 E(BOND)=24.308 E(ANGL)=13.528 | | E(DIHE)=4.152 E(IMPR)=4.634 E(VDW )=71.710 E(ELEC)=99.517 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=2.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30332.398 E(kin)=2096.676 temperature=76.941 | | Etotal =-32429.073 grad(E)=14.156 E(BOND)=1617.960 E(ANGL)=830.411 | | E(DIHE)=3925.139 E(IMPR)=206.544 E(VDW )=2941.053 E(ELEC)=-42013.635 | | E(HARM)=0.000 E(CDIH)=12.319 E(NCS )=0.000 E(NOE )=51.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.471 E(kin)=52.375 temperature=1.922 | | Etotal =200.715 grad(E)=0.458 E(BOND)=34.615 E(ANGL)=36.006 | | E(DIHE)=3.884 E(IMPR)=7.728 E(VDW )=104.618 E(ELEC)=230.893 | | E(HARM)=0.000 E(CDIH)=1.158 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 1256212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1257317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30543.925 E(kin)=2042.036 temperature=74.936 | | Etotal =-32585.961 grad(E)=13.779 E(BOND)=1602.313 E(ANGL)=803.823 | | E(DIHE)=3929.099 E(IMPR)=206.277 E(VDW )=2998.017 E(ELEC)=-42184.065 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=47.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30564.680 E(kin)=2041.237 temperature=74.907 | | Etotal =-32605.917 grad(E)=13.800 E(BOND)=1599.415 E(ANGL)=803.876 | | E(DIHE)=3925.304 E(IMPR)=205.623 E(VDW )=3084.803 E(ELEC)=-42287.227 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=50.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.560 E(kin)=10.317 temperature=0.379 | | Etotal =15.321 grad(E)=0.073 E(BOND)=18.092 E(ANGL)=12.369 | | E(DIHE)=4.039 E(IMPR)=4.655 E(VDW )=44.239 E(ELEC)=55.099 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30409.825 E(kin)=2078.196 temperature=76.263 | | Etotal =-32488.021 grad(E)=14.038 E(BOND)=1611.778 E(ANGL)=821.566 | | E(DIHE)=3925.194 E(IMPR)=206.237 E(VDW )=2988.969 E(ELEC)=-42104.832 | | E(HARM)=0.000 E(CDIH)=12.069 E(NCS )=0.000 E(NOE )=50.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.454 E(kin)=50.470 temperature=1.852 | | Etotal =184.081 grad(E)=0.412 E(BOND)=31.374 E(ANGL)=32.738 | | E(DIHE)=3.937 E(IMPR)=6.872 E(VDW )=111.987 E(ELEC)=230.623 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=2.888 | | 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 1258309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30514.671 E(kin)=2037.653 temperature=74.775 | | Etotal =-32552.324 grad(E)=13.986 E(BOND)=1624.204 E(ANGL)=858.019 | | E(DIHE)=3917.801 E(IMPR)=193.864 E(VDW )=2983.710 E(ELEC)=-42191.317 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=49.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30534.896 E(kin)=2040.582 temperature=74.883 | | Etotal =-32575.478 grad(E)=13.844 E(BOND)=1595.712 E(ANGL)=812.869 | | E(DIHE)=3920.818 E(IMPR)=202.897 E(VDW )=2972.830 E(ELEC)=-42143.198 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=50.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.647 E(kin)=9.560 temperature=0.351 | | Etotal =14.479 grad(E)=0.098 E(BOND)=23.655 E(ANGL)=13.701 | | E(DIHE)=5.061 E(IMPR)=4.673 E(VDW )=26.900 E(ELEC)=34.127 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=2.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30441.093 E(kin)=2068.793 temperature=75.918 | | Etotal =-32509.886 grad(E)=13.989 E(BOND)=1607.762 E(ANGL)=819.392 | | E(DIHE)=3924.100 E(IMPR)=205.402 E(VDW )=2984.934 E(ELEC)=-42114.424 | | E(HARM)=0.000 E(CDIH)=12.014 E(NCS )=0.000 E(NOE )=50.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.182 E(kin)=46.889 temperature=1.721 | | Etotal =164.015 grad(E)=0.370 E(BOND)=30.439 E(ANGL)=29.410 | | E(DIHE)=4.649 E(IMPR)=6.555 E(VDW )=98.161 E(ELEC)=201.140 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.844 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : -0.02332 0.00381 0.00437 ang. mom. [amu A/ps] :-231258.52668 72617.24614-186176.92740 kin. ener. [Kcal/mol] : 0.31558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-31176.044 E(kin)=1376.280 temperature=50.505 | | Etotal =-32552.324 grad(E)=13.986 E(BOND)=1624.204 E(ANGL)=858.019 | | E(DIHE)=3917.801 E(IMPR)=193.864 E(VDW )=2983.710 E(ELEC)=-42191.317 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=49.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1259053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31924.467 E(kin)=1389.606 temperature=50.994 | | Etotal =-33314.073 grad(E)=11.265 E(BOND)=1446.490 E(ANGL)=670.837 | | E(DIHE)=3914.542 E(IMPR)=173.230 E(VDW )=3003.833 E(ELEC)=-42585.040 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=49.406 | | 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)=-31648.458 E(kin)=1453.228 temperature=53.329 | | Etotal =-33101.686 grad(E)=11.874 E(BOND)=1466.017 E(ANGL)=700.405 | | E(DIHE)=3913.751 E(IMPR)=178.358 E(VDW )=2936.943 E(ELEC)=-42358.605 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=49.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.163 E(kin)=50.725 temperature=1.861 | | Etotal =189.504 grad(E)=0.554 E(BOND)=36.350 E(ANGL)=32.641 | | E(DIHE)=1.758 E(IMPR)=6.100 E(VDW )=28.627 E(ELEC)=122.670 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1259922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32018.131 E(kin)=1377.280 temperature=50.542 | | Etotal =-33395.411 grad(E)=11.003 E(BOND)=1446.163 E(ANGL)=643.312 | | E(DIHE)=3909.272 E(IMPR)=177.085 E(VDW )=3148.370 E(ELEC)=-42780.216 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=48.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31981.661 E(kin)=1373.355 temperature=50.398 | | Etotal =-33355.016 grad(E)=11.229 E(BOND)=1443.070 E(ANGL)=661.330 | | E(DIHE)=3912.089 E(IMPR)=173.167 E(VDW )=3118.556 E(ELEC)=-42724.843 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=49.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.480 E(kin)=16.553 temperature=0.607 | | Etotal =29.200 grad(E)=0.224 E(BOND)=19.698 E(ANGL)=15.868 | | E(DIHE)=2.145 E(IMPR)=2.836 E(VDW )=46.623 E(ELEC)=66.743 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=1.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31815.060 E(kin)=1413.291 temperature=51.863 | | Etotal =-33228.351 grad(E)=11.551 E(BOND)=1454.543 E(ANGL)=680.868 | | E(DIHE)=3912.920 E(IMPR)=175.763 E(VDW )=3027.750 E(ELEC)=-42541.724 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=49.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=232.729 E(kin)=54.940 temperature=2.016 | | Etotal =185.543 grad(E)=0.532 E(BOND)=31.406 E(ANGL)=32.254 | | E(DIHE)=2.130 E(IMPR)=5.418 E(VDW )=98.704 E(ELEC)=208.048 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=1.779 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1260611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32024.096 E(kin)=1379.079 temperature=50.608 | | Etotal =-33403.174 grad(E)=11.076 E(BOND)=1430.374 E(ANGL)=646.712 | | E(DIHE)=3911.185 E(IMPR)=169.986 E(VDW )=3096.183 E(ELEC)=-42720.848 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32035.716 E(kin)=1363.500 temperature=50.036 | | Etotal =-33399.216 grad(E)=11.119 E(BOND)=1438.689 E(ANGL)=662.058 | | E(DIHE)=3911.768 E(IMPR)=170.178 E(VDW )=3132.623 E(ELEC)=-42776.316 | | E(HARM)=0.000 E(CDIH)=11.604 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)=8.553 E(kin)=12.270 temperature=0.450 | | Etotal =13.605 grad(E)=0.141 E(BOND)=17.853 E(ANGL)=12.604 | | E(DIHE)=2.990 E(IMPR)=3.823 E(VDW )=22.127 E(ELEC)=40.242 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=2.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31888.612 E(kin)=1396.694 temperature=51.254 | | Etotal =-33285.306 grad(E)=11.407 E(BOND)=1449.259 E(ANGL)=674.598 | | E(DIHE)=3912.536 E(IMPR)=173.901 E(VDW )=3062.707 E(ELEC)=-42619.921 | | E(HARM)=0.000 E(CDIH)=12.091 E(NCS )=0.000 E(NOE )=49.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.686 E(kin)=51.121 temperature=1.876 | | Etotal =171.756 grad(E)=0.486 E(BOND)=28.630 E(ANGL)=28.725 | | E(DIHE)=2.510 E(IMPR)=5.601 E(VDW )=95.406 E(ELEC)=204.023 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=2.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1261818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31964.265 E(kin)=1341.715 temperature=49.237 | | Etotal =-33305.980 grad(E)=11.474 E(BOND)=1460.163 E(ANGL)=686.304 | | E(DIHE)=3910.266 E(IMPR)=174.985 E(VDW )=3095.639 E(ELEC)=-42690.806 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=45.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32006.394 E(kin)=1354.713 temperature=49.714 | | Etotal =-33361.107 grad(E)=11.170 E(BOND)=1435.763 E(ANGL)=666.986 | | E(DIHE)=3911.948 E(IMPR)=172.829 E(VDW )=3100.856 E(ELEC)=-42709.502 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=48.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.238 E(kin)=8.614 temperature=0.316 | | Etotal =25.418 grad(E)=0.110 E(BOND)=18.904 E(ANGL)=11.830 | | E(DIHE)=2.649 E(IMPR)=3.882 E(VDW )=8.871 E(ELEC)=37.131 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=1.545 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-31918.057 E(kin)=1386.199 temperature=50.869 | | Etotal =-33304.256 grad(E)=11.348 E(BOND)=1445.885 E(ANGL)=672.695 | | E(DIHE)=3912.389 E(IMPR)=173.633 E(VDW )=3072.244 E(ELEC)=-42642.316 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=49.170 | | 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 200 steps ----------------------- | E(kin)+E(total)=194.726 E(kin)=48.053 temperature=1.763 | | Etotal =152.853 grad(E)=0.437 E(BOND)=27.170 E(ANGL)=25.782 | | E(DIHE)=2.558 E(IMPR)=5.245 E(VDW )=84.376 E(ELEC)=181.847 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=2.027 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 velocity [A/ps] : -0.00640 0.00843 -0.00435 ang. mom. [amu A/ps] : -22439.13051 21667.76319 -77417.17431 kin. ener. [Kcal/mol] : 0.07156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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)=-32625.496 E(kin)=680.484 temperature=24.972 | | Etotal =-33305.980 grad(E)=11.474 E(BOND)=1460.163 E(ANGL)=686.304 | | E(DIHE)=3910.266 E(IMPR)=174.985 E(VDW )=3095.639 E(ELEC)=-42690.806 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=45.052 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33381.952 E(kin)=707.526 temperature=25.964 | | Etotal =-34089.478 grad(E)=7.888 E(BOND)=1283.806 E(ANGL)=528.301 | | E(DIHE)=3902.400 E(IMPR)=141.354 E(VDW )=3156.317 E(ELEC)=-43163.925 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=50.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33111.457 E(kin)=773.401 temperature=28.381 | | Etotal =-33884.859 grad(E)=8.597 E(BOND)=1300.679 E(ANGL)=562.636 | | E(DIHE)=3904.548 E(IMPR)=149.225 E(VDW )=3085.175 E(ELEC)=-42944.689 | | E(HARM)=0.000 E(CDIH)=10.843 E(NCS )=0.000 E(NOE )=46.723 | | 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 50 steps ----------------------- | E(kin)+E(total)=231.821 E(kin)=54.100 temperature=1.985 | | Etotal =189.042 grad(E)=0.742 E(BOND)=33.595 E(ANGL)=32.825 | | E(DIHE)=3.345 E(IMPR)=6.362 E(VDW )=34.496 E(ELEC)=152.333 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1263100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33468.133 E(kin)=692.195 temperature=25.401 | | Etotal =-34160.328 grad(E)=7.406 E(BOND)=1300.747 E(ANGL)=501.867 | | E(DIHE)=3903.534 E(IMPR)=138.716 E(VDW )=3282.531 E(ELEC)=-43346.427 | | E(HARM)=0.000 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=48.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33439.008 E(kin)=691.100 temperature=25.361 | | Etotal =-34130.109 grad(E)=7.731 E(BOND)=1277.237 E(ANGL)=522.184 | | E(DIHE)=3904.192 E(IMPR)=140.773 E(VDW )=3253.170 E(ELEC)=-43286.900 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=48.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.911 E(kin)=14.726 temperature=0.540 | | Etotal =23.385 grad(E)=0.270 E(BOND)=18.029 E(ANGL)=11.456 | | E(DIHE)=1.790 E(IMPR)=2.205 E(VDW )=42.126 E(ELEC)=59.545 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33275.233 E(kin)=732.251 temperature=26.871 | | Etotal =-34007.484 grad(E)=8.164 E(BOND)=1288.958 E(ANGL)=542.410 | | E(DIHE)=3904.370 E(IMPR)=144.999 E(VDW )=3169.173 E(ELEC)=-43115.794 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=47.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=232.333 E(kin)=57.142 temperature=2.097 | | Etotal =182.150 grad(E)=0.707 E(BOND)=29.398 E(ANGL)=31.835 | | E(DIHE)=2.688 E(IMPR)=6.366 E(VDW )=92.401 E(ELEC)=206.525 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.804 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1263760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33455.134 E(kin)=692.196 temperature=25.401 | | Etotal =-34147.331 grad(E)=7.580 E(BOND)=1286.747 E(ANGL)=504.356 | | E(DIHE)=3906.927 E(IMPR)=139.717 E(VDW )=3200.731 E(ELEC)=-43244.665 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=47.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33466.604 E(kin)=679.909 temperature=24.950 | | Etotal =-34146.512 grad(E)=7.660 E(BOND)=1273.255 E(ANGL)=517.222 | | E(DIHE)=3905.734 E(IMPR)=140.158 E(VDW )=3259.176 E(ELEC)=-43299.701 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=47.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.605 E(kin)=9.440 temperature=0.346 | | Etotal =12.019 grad(E)=0.177 E(BOND)=16.740 E(ANGL)=7.483 | | E(DIHE)=1.991 E(IMPR)=2.224 E(VDW )=26.488 E(ELEC)=36.756 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=1.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33339.023 E(kin)=714.803 temperature=26.231 | | Etotal =-34053.827 grad(E)=7.996 E(BOND)=1283.724 E(ANGL)=534.014 | | E(DIHE)=3904.825 E(IMPR)=143.385 E(VDW )=3199.174 E(ELEC)=-43177.097 | | E(HARM)=0.000 E(CDIH)=10.739 E(NCS )=0.000 E(NOE )=47.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.092 E(kin)=53.059 temperature=1.947 | | Etotal =162.673 grad(E)=0.632 E(BOND)=26.914 E(ANGL)=28.901 | | E(DIHE)=2.560 E(IMPR)=5.820 E(VDW )=87.897 E(ELEC)=190.791 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1264141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1264171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33399.509 E(kin)=659.150 temperature=24.189 | | Etotal =-34058.659 grad(E)=8.107 E(BOND)=1298.098 E(ANGL)=548.814 | | E(DIHE)=3904.755 E(IMPR)=142.742 E(VDW )=3150.136 E(ELEC)=-43161.558 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=47.454 | | 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)=-33436.684 E(kin)=674.035 temperature=24.735 | | Etotal =-34110.719 grad(E)=7.743 E(BOND)=1268.399 E(ANGL)=524.547 | | E(DIHE)=3905.616 E(IMPR)=138.586 E(VDW )=3151.867 E(ELEC)=-43156.619 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=45.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.393 E(kin)=7.153 temperature=0.262 | | Etotal =21.999 grad(E)=0.133 E(BOND)=17.131 E(ANGL)=7.951 | | E(DIHE)=1.167 E(IMPR)=3.354 E(VDW )=15.451 E(ELEC)=31.357 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33363.438 E(kin)=704.611 temperature=25.857 | | Etotal =-34068.050 grad(E)=7.933 E(BOND)=1279.892 E(ANGL)=531.647 | | E(DIHE)=3905.023 E(IMPR)=142.185 E(VDW )=3187.347 E(ELEC)=-43171.977 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=47.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.997 E(kin)=49.355 temperature=1.811 | | Etotal =143.439 grad(E)=0.562 E(BOND)=25.703 E(ANGL)=25.672 | | E(DIHE)=2.318 E(IMPR)=5.704 E(VDW )=79.207 E(ELEC)=166.209 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55416 -0.15304 -10.15881 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= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34058.659 grad(E)=8.107 E(BOND)=1298.098 E(ANGL)=548.814 | | E(DIHE)=3904.755 E(IMPR)=142.742 E(VDW )=3150.136 E(ELEC)=-43161.558 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=47.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34066.688 grad(E)=7.950 E(BOND)=1294.398 E(ANGL)=545.230 | | E(DIHE)=3904.741 E(IMPR)=142.011 E(VDW )=3150.055 E(ELEC)=-43161.431 | | E(HARM)=0.000 E(CDIH)=10.862 E(NCS )=0.000 E(NOE )=47.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34131.859 grad(E)=6.594 E(BOND)=1263.600 E(ANGL)=516.364 | | E(DIHE)=3904.645 E(IMPR)=136.522 E(VDW )=3149.374 E(ELEC)=-43160.289 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=47.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34267.415 grad(E)=4.604 E(BOND)=1180.013 E(ANGL)=462.125 | | E(DIHE)=3904.872 E(IMPR)=136.507 E(VDW )=3147.421 E(ELEC)=-43155.032 | | E(HARM)=0.000 E(CDIH)=9.615 E(NCS )=0.000 E(NOE )=47.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34298.818 grad(E)=6.943 E(BOND)=1140.214 E(ANGL)=453.286 | | E(DIHE)=3904.346 E(IMPR)=156.318 E(VDW )=3143.508 E(ELEC)=-43152.645 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=46.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-34311.317 grad(E)=4.238 E(BOND)=1150.226 E(ANGL)=455.163 | | E(DIHE)=3904.455 E(IMPR)=131.216 E(VDW )=3144.784 E(ELEC)=-43153.476 | | E(HARM)=0.000 E(CDIH)=9.428 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-34360.670 grad(E)=2.481 E(BOND)=1126.384 E(ANGL)=442.178 | | E(DIHE)=3903.870 E(IMPR)=122.857 E(VDW )=3140.999 E(ELEC)=-43153.022 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=46.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-34366.594 grad(E)=3.055 E(BOND)=1122.480 E(ANGL)=438.995 | | E(DIHE)=3903.692 E(IMPR)=125.726 E(VDW )=3139.331 E(ELEC)=-43152.812 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=46.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34383.026 grad(E)=3.836 E(BOND)=1116.081 E(ANGL)=432.519 | | E(DIHE)=3903.819 E(IMPR)=127.729 E(VDW )=3135.630 E(ELEC)=-43154.441 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=46.204 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-34386.714 grad(E)=2.525 E(BOND)=1116.747 E(ANGL)=433.591 | | E(DIHE)=3903.734 E(IMPR)=120.739 E(VDW )=3136.689 E(ELEC)=-43153.950 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=46.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-34405.781 grad(E)=1.990 E(BOND)=1110.184 E(ANGL)=428.732 | | E(DIHE)=3903.993 E(IMPR)=118.312 E(VDW )=3134.062 E(ELEC)=-43156.542 | | E(HARM)=0.000 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=46.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-34409.144 grad(E)=2.828 E(BOND)=1108.002 E(ANGL)=426.786 | | E(DIHE)=3904.231 E(IMPR)=122.151 E(VDW )=3132.499 E(ELEC)=-43158.178 | | E(HARM)=0.000 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=45.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34435.749 grad(E)=2.317 E(BOND)=1102.816 E(ANGL)=421.679 | | E(DIHE)=3903.813 E(IMPR)=118.773 E(VDW )=3127.510 E(ELEC)=-43165.449 | | E(HARM)=0.000 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-34436.703 grad(E)=2.773 E(BOND)=1103.001 E(ANGL)=421.337 | | E(DIHE)=3903.753 E(IMPR)=120.766 E(VDW )=3126.474 E(ELEC)=-43167.100 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=45.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-34452.959 grad(E)=3.463 E(BOND)=1104.001 E(ANGL)=419.053 | | E(DIHE)=3903.438 E(IMPR)=125.672 E(VDW )=3120.306 E(ELEC)=-43180.244 | | E(HARM)=0.000 E(CDIH)=9.687 E(NCS )=0.000 E(NOE )=45.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-34455.812 grad(E)=2.375 E(BOND)=1102.459 E(ANGL)=418.877 | | E(DIHE)=3903.472 E(IMPR)=119.228 E(VDW )=3121.894 E(ELEC)=-43176.599 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=45.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34477.286 grad(E)=1.721 E(BOND)=1102.658 E(ANGL)=414.964 | | E(DIHE)=3903.374 E(IMPR)=116.366 E(VDW )=3118.067 E(ELEC)=-43187.457 | | E(HARM)=0.000 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=45.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-34485.773 grad(E)=2.497 E(BOND)=1108.661 E(ANGL)=413.684 | | E(DIHE)=3903.410 E(IMPR)=119.161 E(VDW )=3114.276 E(ELEC)=-43199.725 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=44.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-34517.262 grad(E)=2.535 E(BOND)=1113.970 E(ANGL)=410.220 | | E(DIHE)=3903.251 E(IMPR)=120.396 E(VDW )=3108.188 E(ELEC)=-43227.714 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=44.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-34517.344 grad(E)=2.667 E(BOND)=1114.690 E(ANGL)=410.390 | | E(DIHE)=3903.254 E(IMPR)=121.173 E(VDW )=3107.931 E(ELEC)=-43229.203 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=44.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-34528.708 grad(E)=4.497 E(BOND)=1124.089 E(ANGL)=410.302 | | E(DIHE)=3903.147 E(IMPR)=132.575 E(VDW )=3103.355 E(ELEC)=-43256.661 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=44.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-34536.594 grad(E)=2.537 E(BOND)=1117.698 E(ANGL)=409.105 | | E(DIHE)=3903.134 E(IMPR)=120.258 E(VDW )=3104.783 E(ELEC)=-43245.995 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=44.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-34553.884 grad(E)=1.988 E(BOND)=1121.427 E(ANGL)=406.599 | | E(DIHE)=3903.107 E(IMPR)=117.967 E(VDW )=3101.950 E(ELEC)=-43259.466 | | E(HARM)=0.000 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=44.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-34553.885 grad(E)=1.974 E(BOND)=1121.365 E(ANGL)=406.601 | | E(DIHE)=3903.107 E(IMPR)=117.915 E(VDW )=3101.967 E(ELEC)=-43259.371 | | E(HARM)=0.000 E(CDIH)=9.867 E(NCS )=0.000 E(NOE )=44.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34563.275 grad(E)=2.019 E(BOND)=1122.721 E(ANGL)=404.973 | | E(DIHE)=3903.199 E(IMPR)=117.085 E(VDW )=3099.863 E(ELEC)=-43265.634 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=44.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-34563.376 grad(E)=1.821 E(BOND)=1122.412 E(ANGL)=405.013 | | E(DIHE)=3903.185 E(IMPR)=116.506 E(VDW )=3100.043 E(ELEC)=-43265.050 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=44.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34573.780 grad(E)=1.459 E(BOND)=1121.156 E(ANGL)=403.621 | | E(DIHE)=3902.952 E(IMPR)=114.640 E(VDW )=3098.136 E(ELEC)=-43268.622 | | E(HARM)=0.000 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=44.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-34574.717 grad(E)=1.911 E(BOND)=1121.363 E(ANGL)=403.502 | | E(DIHE)=3902.880 E(IMPR)=115.872 E(VDW )=3097.445 E(ELEC)=-43270.056 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=44.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34588.915 grad(E)=1.727 E(BOND)=1117.476 E(ANGL)=402.437 | | E(DIHE)=3902.394 E(IMPR)=114.475 E(VDW )=3095.578 E(ELEC)=-43275.296 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=44.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34589.878 grad(E)=2.217 E(BOND)=1117.056 E(ANGL)=402.733 | | E(DIHE)=3902.262 E(IMPR)=116.084 E(VDW )=3095.085 E(ELEC)=-43277.052 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=44.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-34600.212 grad(E)=2.531 E(BOND)=1113.246 E(ANGL)=403.691 | | E(DIHE)=3902.549 E(IMPR)=117.416 E(VDW )=3093.897 E(ELEC)=-43284.894 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=44.635 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-34601.378 grad(E)=1.843 E(BOND)=1113.513 E(ANGL)=403.049 | | E(DIHE)=3902.461 E(IMPR)=114.635 E(VDW )=3094.081 E(ELEC)=-43283.007 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=44.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34612.044 grad(E)=1.102 E(BOND)=1110.302 E(ANGL)=402.163 | | E(DIHE)=3902.549 E(IMPR)=112.366 E(VDW )=3093.773 E(ELEC)=-43287.236 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=44.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-34613.463 grad(E)=1.373 E(BOND)=1110.002 E(ANGL)=402.397 | | E(DIHE)=3902.630 E(IMPR)=113.051 E(VDW )=3093.742 E(ELEC)=-43289.429 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=44.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-34621.437 grad(E)=1.401 E(BOND)=1107.772 E(ANGL)=400.631 | | E(DIHE)=3902.312 E(IMPR)=112.591 E(VDW )=3093.799 E(ELEC)=-43292.805 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=44.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-34621.731 grad(E)=1.697 E(BOND)=1107.624 E(ANGL)=400.484 | | E(DIHE)=3902.247 E(IMPR)=113.351 E(VDW )=3093.848 E(ELEC)=-43293.584 | | E(HARM)=0.000 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=44.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34628.176 grad(E)=2.073 E(BOND)=1107.217 E(ANGL)=399.266 | | E(DIHE)=3902.011 E(IMPR)=114.305 E(VDW )=3094.597 E(ELEC)=-43299.947 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=44.685 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-34628.505 grad(E)=1.671 E(BOND)=1107.064 E(ANGL)=399.334 | | E(DIHE)=3902.047 E(IMPR)=113.065 E(VDW )=3094.432 E(ELEC)=-43298.803 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=44.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34638.112 grad(E)=1.214 E(BOND)=1106.706 E(ANGL)=398.394 | | E(DIHE)=3902.057 E(IMPR)=111.565 E(VDW )=3095.600 E(ELEC)=-43306.664 | | E(HARM)=0.000 E(CDIH)=9.589 E(NCS )=0.000 E(NOE )=44.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-34640.698 grad(E)=1.738 E(BOND)=1108.024 E(ANGL)=398.677 | | E(DIHE)=3902.105 E(IMPR)=112.856 E(VDW )=3096.820 E(ELEC)=-43313.330 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=44.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-34646.240 grad(E)=2.582 E(BOND)=1111.992 E(ANGL)=400.284 | | E(DIHE)=3902.276 E(IMPR)=116.934 E(VDW )=3100.280 E(ELEC)=-43332.044 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=44.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-34648.587 grad(E)=1.555 E(BOND)=1109.919 E(ANGL)=399.282 | | E(DIHE)=3902.192 E(IMPR)=112.481 E(VDW )=3098.942 E(ELEC)=-43325.464 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=44.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34657.391 grad(E)=1.042 E(BOND)=1111.052 E(ANGL)=399.230 | | E(DIHE)=3901.904 E(IMPR)=111.272 E(VDW )=3100.890 E(ELEC)=-43335.878 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=44.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-34659.031 grad(E)=1.391 E(BOND)=1113.228 E(ANGL)=400.007 | | E(DIHE)=3901.745 E(IMPR)=112.118 E(VDW )=3102.327 E(ELEC)=-43342.677 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=44.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-34665.477 grad(E)=1.995 E(BOND)=1115.069 E(ANGL)=398.477 | | E(DIHE)=3901.345 E(IMPR)=113.807 E(VDW )=3105.091 E(ELEC)=-43353.656 | | E(HARM)=0.000 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=44.733 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-34665.834 grad(E)=1.602 E(BOND)=1114.397 E(ANGL)=398.573 | | E(DIHE)=3901.405 E(IMPR)=112.524 E(VDW )=3104.534 E(ELEC)=-43351.620 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=44.719 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-34672.151 grad(E)=1.457 E(BOND)=1115.478 E(ANGL)=397.347 | | E(DIHE)=3901.267 E(IMPR)=111.637 E(VDW )=3107.007 E(ELEC)=-43359.317 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=44.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-34672.184 grad(E)=1.356 E(BOND)=1115.303 E(ANGL)=397.361 | | E(DIHE)=3901.274 E(IMPR)=111.433 E(VDW )=3106.830 E(ELEC)=-43358.807 | | E(HARM)=0.000 E(CDIH)=9.690 E(NCS )=0.000 E(NOE )=44.733 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-34677.841 grad(E)=1.011 E(BOND)=1115.410 E(ANGL)=396.858 | | E(DIHE)=3901.025 E(IMPR)=110.269 E(VDW )=3108.486 E(ELEC)=-43364.302 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=44.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-34678.201 grad(E)=1.264 E(BOND)=1115.772 E(ANGL)=396.889 | | E(DIHE)=3900.963 E(IMPR)=110.774 E(VDW )=3109.060 E(ELEC)=-43366.073 | | E(HARM)=0.000 E(CDIH)=9.706 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-34683.128 grad(E)=1.530 E(BOND)=1115.903 E(ANGL)=397.045 | | E(DIHE)=3900.673 E(IMPR)=111.203 E(VDW )=3111.072 E(ELEC)=-43373.404 | | E(HARM)=0.000 E(CDIH)=9.698 E(NCS )=0.000 E(NOE )=44.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-34683.145 grad(E)=1.444 E(BOND)=1115.839 E(ANGL)=396.996 | | E(DIHE)=3900.687 E(IMPR)=111.001 E(VDW )=3110.956 E(ELEC)=-43373.004 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=44.683 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-34688.980 grad(E)=1.062 E(BOND)=1115.445 E(ANGL)=397.348 | | E(DIHE)=3900.560 E(IMPR)=110.020 E(VDW )=3112.835 E(ELEC)=-43379.485 | | E(HARM)=0.000 E(CDIH)=9.638 E(NCS )=0.000 E(NOE )=44.660 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-34689.175 grad(E)=1.255 E(BOND)=1115.589 E(ANGL)=397.586 | | E(DIHE)=3900.541 E(IMPR)=110.447 E(VDW )=3113.279 E(ELEC)=-43380.903 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=44.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-34695.214 grad(E)=0.928 E(BOND)=1113.340 E(ANGL)=396.897 | | E(DIHE)=3900.339 E(IMPR)=110.002 E(VDW )=3114.904 E(ELEC)=-43384.924 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=44.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-34695.931 grad(E)=1.235 E(BOND)=1112.925 E(ANGL)=396.985 | | E(DIHE)=3900.259 E(IMPR)=110.772 E(VDW )=3115.764 E(ELEC)=-43386.857 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=44.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-34698.301 grad(E)=1.905 E(BOND)=1110.651 E(ANGL)=395.421 | | E(DIHE)=3900.197 E(IMPR)=113.392 E(VDW )=3118.726 E(ELEC)=-43390.984 | | E(HARM)=0.000 E(CDIH)=9.587 E(NCS )=0.000 E(NOE )=44.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-34699.926 grad(E)=1.059 E(BOND)=1111.064 E(ANGL)=395.743 | | E(DIHE)=3900.205 E(IMPR)=110.668 E(VDW )=3117.520 E(ELEC)=-43389.384 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=44.688 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-34703.840 grad(E)=0.778 E(BOND)=1109.736 E(ANGL)=394.466 | | E(DIHE)=3900.384 E(IMPR)=110.233 E(VDW )=3119.145 E(ELEC)=-43392.114 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=44.706 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-34704.325 grad(E)=1.039 E(BOND)=1109.505 E(ANGL)=394.106 | | E(DIHE)=3900.485 E(IMPR)=110.710 E(VDW )=3119.989 E(ELEC)=-43393.467 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=44.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-34706.732 grad(E)=1.701 E(BOND)=1110.282 E(ANGL)=393.983 | | E(DIHE)=3900.554 E(IMPR)=112.339 E(VDW )=3122.776 E(ELEC)=-43400.973 | | E(HARM)=0.000 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=44.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-34707.283 grad(E)=1.147 E(BOND)=1109.849 E(ANGL)=393.883 | | E(DIHE)=3900.526 E(IMPR)=110.944 E(VDW )=3121.913 E(ELEC)=-43398.713 | | E(HARM)=0.000 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=44.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-34711.067 grad(E)=0.813 E(BOND)=1110.874 E(ANGL)=394.257 | | E(DIHE)=3900.482 E(IMPR)=110.482 E(VDW )=3123.948 E(ELEC)=-43405.323 | | E(HARM)=0.000 E(CDIH)=9.520 E(NCS )=0.000 E(NOE )=44.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-34711.389 grad(E)=1.038 E(BOND)=1111.549 E(ANGL)=394.590 | | E(DIHE)=3900.475 E(IMPR)=110.937 E(VDW )=3124.769 E(ELEC)=-43407.889 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=44.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-34715.644 grad(E)=0.900 E(BOND)=1112.088 E(ANGL)=394.165 | | E(DIHE)=3900.465 E(IMPR)=110.665 E(VDW )=3127.369 E(ELEC)=-43414.439 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=44.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-34715.967 grad(E)=1.166 E(BOND)=1112.580 E(ANGL)=394.223 | | E(DIHE)=3900.475 E(IMPR)=111.213 E(VDW )=3128.349 E(ELEC)=-43416.805 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=44.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-34718.739 grad(E)=1.553 E(BOND)=1113.467 E(ANGL)=392.716 | | E(DIHE)=3900.663 E(IMPR)=112.748 E(VDW )=3132.389 E(ELEC)=-43424.674 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=44.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-34719.250 grad(E)=1.064 E(BOND)=1112.996 E(ANGL)=392.988 | | E(DIHE)=3900.604 E(IMPR)=111.439 E(VDW )=3131.215 E(ELEC)=-43422.451 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=44.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-34722.844 grad(E)=0.712 E(BOND)=1113.247 E(ANGL)=391.598 | | E(DIHE)=3900.846 E(IMPR)=110.939 E(VDW )=3133.832 E(ELEC)=-43427.311 | | E(HARM)=0.000 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=44.601 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-34723.239 grad(E)=0.917 E(BOND)=1113.728 E(ANGL)=391.181 | | E(DIHE)=3900.972 E(IMPR)=111.310 E(VDW )=3135.075 E(ELEC)=-43429.540 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=44.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-34726.693 grad(E)=0.900 E(BOND)=1115.228 E(ANGL)=390.421 | | E(DIHE)=3900.846 E(IMPR)=111.436 E(VDW )=3138.298 E(ELEC)=-43437.023 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=44.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-34726.791 grad(E)=1.064 E(BOND)=1115.670 E(ANGL)=390.360 | | E(DIHE)=3900.825 E(IMPR)=111.790 E(VDW )=3138.959 E(ELEC)=-43438.512 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=44.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-34729.844 grad(E)=1.053 E(BOND)=1117.596 E(ANGL)=390.532 | | E(DIHE)=3900.622 E(IMPR)=111.866 E(VDW )=3143.169 E(ELEC)=-43447.829 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=44.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-34729.905 grad(E)=0.914 E(BOND)=1117.270 E(ANGL)=390.451 | | E(DIHE)=3900.645 E(IMPR)=111.587 E(VDW )=3142.638 E(ELEC)=-43446.682 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=44.790 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-34732.819 grad(E)=0.795 E(BOND)=1116.582 E(ANGL)=390.343 | | E(DIHE)=3900.695 E(IMPR)=111.385 E(VDW )=3145.497 E(ELEC)=-43451.538 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=44.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-34733.044 grad(E)=1.032 E(BOND)=1116.543 E(ANGL)=390.432 | | E(DIHE)=3900.720 E(IMPR)=111.772 E(VDW )=3146.568 E(ELEC)=-43453.311 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=44.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-34734.966 grad(E)=1.291 E(BOND)=1115.247 E(ANGL)=390.375 | | E(DIHE)=3900.761 E(IMPR)=112.285 E(VDW )=3150.739 E(ELEC)=-43458.683 | | E(HARM)=0.000 E(CDIH)=9.262 E(NCS )=0.000 E(NOE )=45.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-34735.306 grad(E)=0.885 E(BOND)=1115.467 E(ANGL)=390.302 | | E(DIHE)=3900.746 E(IMPR)=111.525 E(VDW )=3149.555 E(ELEC)=-43457.185 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=45.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-34737.844 grad(E)=0.606 E(BOND)=1114.176 E(ANGL)=389.917 | | E(DIHE)=3900.590 E(IMPR)=111.114 E(VDW )=3151.764 E(ELEC)=-43459.710 | | E(HARM)=0.000 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=45.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-34738.821 grad(E)=0.818 E(BOND)=1113.294 E(ANGL)=389.845 | | E(DIHE)=3900.437 E(IMPR)=111.486 E(VDW )=3154.292 E(ELEC)=-43462.516 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=45.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-34741.672 grad(E)=0.912 E(BOND)=1113.024 E(ANGL)=390.055 | | E(DIHE)=3900.179 E(IMPR)=111.785 E(VDW )=3158.497 E(ELEC)=-43469.524 | | E(HARM)=0.000 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=45.136 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-34741.679 grad(E)=0.868 E(BOND)=1113.000 E(ANGL)=390.021 | | E(DIHE)=3900.189 E(IMPR)=111.694 E(VDW )=3158.291 E(ELEC)=-43469.188 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=45.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-34743.679 grad(E)=1.152 E(BOND)=1113.664 E(ANGL)=390.546 | | E(DIHE)=3900.149 E(IMPR)=112.283 E(VDW )=3162.503 E(ELEC)=-43477.053 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=45.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-34743.877 grad(E)=0.863 E(BOND)=1113.382 E(ANGL)=390.339 | | E(DIHE)=3900.155 E(IMPR)=111.725 E(VDW )=3161.516 E(ELEC)=-43475.240 | | E(HARM)=0.000 E(CDIH)=9.113 E(NCS )=0.000 E(NOE )=45.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-34746.196 grad(E)=0.773 E(BOND)=1113.873 E(ANGL)=390.339 | | E(DIHE)=3900.025 E(IMPR)=111.646 E(VDW )=3164.821 E(ELEC)=-43481.070 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=45.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-34746.206 grad(E)=0.826 E(BOND)=1113.945 E(ANGL)=390.361 | | E(DIHE)=3900.018 E(IMPR)=111.732 E(VDW )=3165.063 E(ELEC)=-43481.491 | | E(HARM)=0.000 E(CDIH)=9.079 E(NCS )=0.000 E(NOE )=45.087 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-34748.567 grad(E)=0.816 E(BOND)=1114.302 E(ANGL)=389.847 | | E(DIHE)=3899.642 E(IMPR)=111.665 E(VDW )=3168.427 E(ELEC)=-43486.533 | | E(HARM)=0.000 E(CDIH)=9.071 E(NCS )=0.000 E(NOE )=45.013 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-34748.594 grad(E)=0.908 E(BOND)=1114.400 E(ANGL)=389.821 | | E(DIHE)=3899.599 E(IMPR)=111.808 E(VDW )=3168.833 E(ELEC)=-43487.130 | | E(HARM)=0.000 E(CDIH)=9.071 E(NCS )=0.000 E(NOE )=45.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-34750.941 grad(E)=0.840 E(BOND)=1115.113 E(ANGL)=389.606 | | E(DIHE)=3899.221 E(IMPR)=111.571 E(VDW )=3172.723 E(ELEC)=-43493.127 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=44.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-34750.941 grad(E)=0.825 E(BOND)=1115.092 E(ANGL)=389.604 | | E(DIHE)=3899.227 E(IMPR)=111.549 E(VDW )=3172.654 E(ELEC)=-43493.023 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=44.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-34753.225 grad(E)=0.761 E(BOND)=1115.881 E(ANGL)=389.877 | | E(DIHE)=3899.212 E(IMPR)=111.242 E(VDW )=3175.941 E(ELEC)=-43499.231 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=44.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-34753.300 grad(E)=0.909 E(BOND)=1116.153 E(ANGL)=389.998 | | E(DIHE)=3899.212 E(IMPR)=111.412 E(VDW )=3176.661 E(ELEC)=-43500.568 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=44.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-34755.087 grad(E)=0.938 E(BOND)=1117.884 E(ANGL)=390.777 | | E(DIHE)=3899.406 E(IMPR)=111.459 E(VDW )=3180.859 E(ELEC)=-43509.281 | | E(HARM)=0.000 E(CDIH)=9.067 E(NCS )=0.000 E(NOE )=44.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-34755.198 grad(E)=0.735 E(BOND)=1117.466 E(ANGL)=390.564 | | E(DIHE)=3899.365 E(IMPR)=111.147 E(VDW )=3180.030 E(ELEC)=-43507.584 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=44.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-34757.121 grad(E)=0.505 E(BOND)=1117.899 E(ANGL)=390.463 | | E(DIHE)=3899.407 E(IMPR)=110.996 E(VDW )=3182.346 E(ELEC)=-43512.071 | | E(HARM)=0.000 E(CDIH)=9.123 E(NCS )=0.000 E(NOE )=44.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-34757.930 grad(E)=0.678 E(BOND)=1118.949 E(ANGL)=390.670 | | E(DIHE)=3899.475 E(IMPR)=111.348 E(VDW )=3185.161 E(ELEC)=-43517.417 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=44.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-34759.957 grad(E)=0.961 E(BOND)=1118.733 E(ANGL)=390.264 | | E(DIHE)=3899.243 E(IMPR)=111.735 E(VDW )=3189.658 E(ELEC)=-43523.385 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=44.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-34759.990 grad(E)=0.849 E(BOND)=1118.694 E(ANGL)=390.268 | | E(DIHE)=3899.266 E(IMPR)=111.547 E(VDW )=3189.143 E(ELEC)=-43522.712 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=44.599 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-34761.817 grad(E)=0.876 E(BOND)=1118.304 E(ANGL)=389.903 | | E(DIHE)=3899.240 E(IMPR)=111.374 E(VDW )=3193.322 E(ELEC)=-43527.620 | | E(HARM)=0.000 E(CDIH)=9.131 E(NCS )=0.000 E(NOE )=44.529 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-34761.841 grad(E)=0.782 E(BOND)=1118.303 E(ANGL)=389.912 | | E(DIHE)=3899.242 E(IMPR)=111.260 E(VDW )=3192.892 E(ELEC)=-43527.123 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=44.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-34763.807 grad(E)=0.661 E(BOND)=1117.754 E(ANGL)=389.602 | | E(DIHE)=3899.522 E(IMPR)=110.988 E(VDW )=3196.207 E(ELEC)=-43531.423 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=44.473 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-34763.938 grad(E)=0.841 E(BOND)=1117.683 E(ANGL)=389.573 | | E(DIHE)=3899.621 E(IMPR)=111.208 E(VDW )=3197.322 E(ELEC)=-43532.848 | | E(HARM)=0.000 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=44.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-34765.773 grad(E)=0.848 E(BOND)=1117.678 E(ANGL)=389.808 | | E(DIHE)=3900.021 E(IMPR)=110.944 E(VDW )=3201.842 E(ELEC)=-43539.540 | | E(HARM)=0.000 E(CDIH)=9.094 E(NCS )=0.000 E(NOE )=44.379 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-34765.802 grad(E)=0.748 E(BOND)=1117.632 E(ANGL)=389.751 | | E(DIHE)=3899.976 E(IMPR)=110.829 E(VDW )=3201.336 E(ELEC)=-43538.800 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=44.387 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-34767.622 grad(E)=0.555 E(BOND)=1117.732 E(ANGL)=389.999 | | E(DIHE)=3899.925 E(IMPR)=110.347 E(VDW )=3204.501 E(ELEC)=-43543.678 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=44.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-34767.728 grad(E)=0.688 E(BOND)=1117.872 E(ANGL)=390.144 | | E(DIHE)=3899.916 E(IMPR)=110.451 E(VDW )=3205.486 E(ELEC)=-43545.175 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=44.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-34769.281 grad(E)=0.806 E(BOND)=1117.673 E(ANGL)=389.883 | | E(DIHE)=3899.758 E(IMPR)=110.407 E(VDW )=3208.998 E(ELEC)=-43549.577 | | E(HARM)=0.000 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=44.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-34769.285 grad(E)=0.766 E(BOND)=1117.666 E(ANGL)=389.884 | | E(DIHE)=3899.765 E(IMPR)=110.362 E(VDW )=3208.829 E(ELEC)=-43549.368 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=44.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-34770.927 grad(E)=0.608 E(BOND)=1117.420 E(ANGL)=389.342 | | E(DIHE)=3899.794 E(IMPR)=110.162 E(VDW )=3212.070 E(ELEC)=-43553.223 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=44.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-34770.932 grad(E)=0.641 E(BOND)=1117.425 E(ANGL)=389.325 | | E(DIHE)=3899.797 E(IMPR)=110.204 E(VDW )=3212.258 E(ELEC)=-43553.444 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=44.253 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-34772.657 grad(E)=0.464 E(BOND)=1117.244 E(ANGL)=388.981 | | E(DIHE)=3899.905 E(IMPR)=109.951 E(VDW )=3214.571 E(ELEC)=-43556.745 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=44.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-34773.212 grad(E)=0.670 E(BOND)=1117.483 E(ANGL)=388.898 | | E(DIHE)=3900.025 E(IMPR)=110.091 E(VDW )=3216.857 E(ELEC)=-43559.950 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=44.204 | | 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= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-34774.174 grad(E)=1.298 E(BOND)=1119.361 E(ANGL)=389.051 | | E(DIHE)=3899.819 E(IMPR)=111.370 E(VDW )=3221.246 E(ELEC)=-43568.435 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=44.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-34774.656 grad(E)=0.785 E(BOND)=1118.526 E(ANGL)=388.891 | | E(DIHE)=3899.889 E(IMPR)=110.348 E(VDW )=3219.623 E(ELEC)=-43565.333 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=44.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-34776.313 grad(E)=0.601 E(BOND)=1119.982 E(ANGL)=389.014 | | E(DIHE)=3899.624 E(IMPR)=110.364 E(VDW )=3222.336 E(ELEC)=-43571.098 | | E(HARM)=0.000 E(CDIH)=9.238 E(NCS )=0.000 E(NOE )=44.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-34776.350 grad(E)=0.690 E(BOND)=1120.297 E(ANGL)=389.075 | | E(DIHE)=3899.581 E(IMPR)=110.499 E(VDW )=3222.808 E(ELEC)=-43572.088 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=44.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-34777.830 grad(E)=0.644 E(BOND)=1120.775 E(ANGL)=388.825 | | E(DIHE)=3899.585 E(IMPR)=110.450 E(VDW )=3225.246 E(ELEC)=-43576.182 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=44.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-34777.853 grad(E)=0.728 E(BOND)=1120.877 E(ANGL)=388.811 | | E(DIHE)=3899.587 E(IMPR)=110.564 E(VDW )=3225.593 E(ELEC)=-43576.756 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=44.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-34779.517 grad(E)=0.589 E(BOND)=1120.688 E(ANGL)=388.261 | | E(DIHE)=3899.807 E(IMPR)=110.307 E(VDW )=3228.363 E(ELEC)=-43580.416 | | E(HARM)=0.000 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=44.400 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-34779.536 grad(E)=0.653 E(BOND)=1120.710 E(ANGL)=388.225 | | E(DIHE)=3899.834 E(IMPR)=110.372 E(VDW )=3228.697 E(ELEC)=-43580.850 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=44.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-34781.142 grad(E)=0.558 E(BOND)=1120.555 E(ANGL)=387.949 | | E(DIHE)=3899.796 E(IMPR)=110.150 E(VDW )=3231.237 E(ELEC)=-43584.432 | | E(HARM)=0.000 E(CDIH)=9.091 E(NCS )=0.000 E(NOE )=44.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-34781.202 grad(E)=0.672 E(BOND)=1120.596 E(ANGL)=387.934 | | E(DIHE)=3899.793 E(IMPR)=110.270 E(VDW )=3231.841 E(ELEC)=-43585.270 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=44.534 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-34782.531 grad(E)=0.891 E(BOND)=1120.892 E(ANGL)=388.587 | | E(DIHE)=3899.734 E(IMPR)=110.179 E(VDW )=3234.942 E(ELEC)=-43590.655 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=44.646 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-34782.588 grad(E)=0.732 E(BOND)=1120.788 E(ANGL)=388.441 | | E(DIHE)=3899.742 E(IMPR)=110.015 E(VDW )=3234.414 E(ELEC)=-43589.749 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=44.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-34784.165 grad(E)=0.535 E(BOND)=1120.917 E(ANGL)=389.115 | | E(DIHE)=3899.533 E(IMPR)=109.655 E(VDW )=3237.070 E(ELEC)=-43594.271 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=44.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-34784.196 grad(E)=0.609 E(BOND)=1120.989 E(ANGL)=389.258 | | E(DIHE)=3899.503 E(IMPR)=109.721 E(VDW )=3237.502 E(ELEC)=-43594.995 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=44.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-34785.695 grad(E)=0.495 E(BOND)=1120.200 E(ANGL)=389.028 | | E(DIHE)=3899.450 E(IMPR)=109.615 E(VDW )=3239.705 E(ELEC)=-43597.511 | | E(HARM)=0.000 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=44.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-34785.902 grad(E)=0.686 E(BOND)=1119.957 E(ANGL)=389.020 | | E(DIHE)=3899.427 E(IMPR)=109.826 E(VDW )=3240.897 E(ELEC)=-43598.848 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=44.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-34786.409 grad(E)=1.157 E(BOND)=1119.081 E(ANGL)=388.424 | | E(DIHE)=3899.356 E(IMPR)=110.566 E(VDW )=3244.285 E(ELEC)=-43602.063 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=44.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-34786.904 grad(E)=0.618 E(BOND)=1119.341 E(ANGL)=388.603 | | E(DIHE)=3899.382 E(IMPR)=109.745 E(VDW )=3242.877 E(ELEC)=-43600.742 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=44.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-34788.063 grad(E)=0.440 E(BOND)=1118.961 E(ANGL)=388.206 | | E(DIHE)=3899.234 E(IMPR)=109.670 E(VDW )=3244.433 E(ELEC)=-43602.557 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=44.830 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-34788.317 grad(E)=0.612 E(BOND)=1118.848 E(ANGL)=388.017 | | E(DIHE)=3899.129 E(IMPR)=109.910 E(VDW )=3245.592 E(ELEC)=-43603.889 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=44.834 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-34789.386 grad(E)=0.764 E(BOND)=1119.286 E(ANGL)=388.348 | | E(DIHE)=3898.900 E(IMPR)=110.240 E(VDW )=3248.304 E(ELEC)=-43608.560 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=44.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-34789.445 grad(E)=0.612 E(BOND)=1119.157 E(ANGL)=388.256 | | E(DIHE)=3898.941 E(IMPR)=110.009 E(VDW )=3247.796 E(ELEC)=-43607.695 | | E(HARM)=0.000 E(CDIH)=9.259 E(NCS )=0.000 E(NOE )=44.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-34790.810 grad(E)=0.459 E(BOND)=1119.879 E(ANGL)=388.820 | | E(DIHE)=3898.732 E(IMPR)=110.060 E(VDW )=3250.072 E(ELEC)=-43612.357 | | E(HARM)=0.000 E(CDIH)=9.158 E(NCS )=0.000 E(NOE )=44.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-34790.875 grad(E)=0.560 E(BOND)=1120.164 E(ANGL)=389.029 | | E(DIHE)=3898.677 E(IMPR)=110.220 E(VDW )=3250.699 E(ELEC)=-43613.624 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=44.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-34792.219 grad(E)=0.578 E(BOND)=1120.744 E(ANGL)=389.188 | | E(DIHE)=3898.711 E(IMPR)=110.221 E(VDW )=3253.002 E(ELEC)=-43618.028 | | E(HARM)=0.000 E(CDIH)=9.146 E(NCS )=0.000 E(NOE )=44.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-34792.239 grad(E)=0.652 E(BOND)=1120.865 E(ANGL)=389.236 | | E(DIHE)=3898.717 E(IMPR)=110.310 E(VDW )=3253.323 E(ELEC)=-43618.632 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=44.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-34793.228 grad(E)=0.814 E(BOND)=1121.329 E(ANGL)=389.053 | | E(DIHE)=3898.710 E(IMPR)=110.478 E(VDW )=3255.884 E(ELEC)=-43622.650 | | E(HARM)=0.000 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=44.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-34793.309 grad(E)=0.622 E(BOND)=1121.178 E(ANGL)=389.056 | | E(DIHE)=3898.710 E(IMPR)=110.245 E(VDW )=3255.326 E(ELEC)=-43621.786 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=44.752 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-34794.546 grad(E)=0.446 E(BOND)=1121.408 E(ANGL)=388.773 | | E(DIHE)=3898.451 E(IMPR)=110.137 E(VDW )=3257.136 E(ELEC)=-43624.402 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=44.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-34794.654 grad(E)=0.570 E(BOND)=1121.599 E(ANGL)=388.724 | | E(DIHE)=3898.353 E(IMPR)=110.292 E(VDW )=3257.861 E(ELEC)=-43625.434 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=44.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-34795.796 grad(E)=0.650 E(BOND)=1122.205 E(ANGL)=388.599 | | E(DIHE)=3898.266 E(IMPR)=110.467 E(VDW )=3260.015 E(ELEC)=-43629.188 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=44.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-34795.796 grad(E)=0.651 E(BOND)=1122.207 E(ANGL)=388.599 | | E(DIHE)=3898.265 E(IMPR)=110.469 E(VDW )=3260.019 E(ELEC)=-43629.196 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=44.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-34796.754 grad(E)=0.635 E(BOND)=1123.103 E(ANGL)=388.682 | | E(DIHE)=3898.329 E(IMPR)=110.505 E(VDW )=3262.180 E(ELEC)=-43633.317 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=44.646 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-34796.780 grad(E)=0.539 E(BOND)=1122.949 E(ANGL)=388.650 | | E(DIHE)=3898.319 E(IMPR)=110.398 E(VDW )=3261.877 E(ELEC)=-43632.746 | | E(HARM)=0.000 E(CDIH)=9.127 E(NCS )=0.000 E(NOE )=44.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-34797.753 grad(E)=0.395 E(BOND)=1123.160 E(ANGL)=388.553 | | E(DIHE)=3898.245 E(IMPR)=110.266 E(VDW )=3263.113 E(ELEC)=-43634.892 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-34797.990 grad(E)=0.564 E(BOND)=1123.489 E(ANGL)=388.565 | | E(DIHE)=3898.191 E(IMPR)=110.419 E(VDW )=3264.108 E(ELEC)=-43636.592 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=44.652 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-34798.880 grad(E)=0.723 E(BOND)=1123.229 E(ANGL)=388.200 | | E(DIHE)=3898.145 E(IMPR)=110.621 E(VDW )=3266.167 E(ELEC)=-43639.133 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=44.658 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-34798.947 grad(E)=0.559 E(BOND)=1123.236 E(ANGL)=388.247 | | E(DIHE)=3898.153 E(IMPR)=110.411 E(VDW )=3265.732 E(ELEC)=-43638.603 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=44.656 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-34800.122 grad(E)=0.401 E(BOND)=1122.427 E(ANGL)=388.001 | | E(DIHE)=3898.081 E(IMPR)=110.170 E(VDW )=3267.304 E(ELEC)=-43639.987 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=44.652 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-34800.201 grad(E)=0.501 E(BOND)=1122.250 E(ANGL)=387.980 | | E(DIHE)=3898.060 E(IMPR)=110.231 E(VDW )=3267.838 E(ELEC)=-43640.447 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=44.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-34801.152 grad(E)=0.637 E(BOND)=1121.869 E(ANGL)=388.214 | | E(DIHE)=3897.884 E(IMPR)=110.402 E(VDW )=3269.545 E(ELEC)=-43642.951 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=44.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-34801.155 grad(E)=0.604 E(BOND)=1121.876 E(ANGL)=388.194 | | E(DIHE)=3897.892 E(IMPR)=110.365 E(VDW )=3269.457 E(ELEC)=-43642.825 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=44.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-34801.905 grad(E)=0.625 E(BOND)=1122.041 E(ANGL)=388.557 | | E(DIHE)=3897.818 E(IMPR)=110.446 E(VDW )=3271.143 E(ELEC)=-43645.824 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=44.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-34801.941 grad(E)=0.504 E(BOND)=1121.981 E(ANGL)=388.474 | | E(DIHE)=3897.830 E(IMPR)=110.321 E(VDW )=3270.844 E(ELEC)=-43645.298 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=44.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-34802.747 grad(E)=0.356 E(BOND)=1122.096 E(ANGL)=388.470 | | E(DIHE)=3897.829 E(IMPR)=110.262 E(VDW )=3271.837 E(ELEC)=-43647.181 | | E(HARM)=0.000 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=44.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-34802.986 grad(E)=0.501 E(BOND)=1122.338 E(ANGL)=388.553 | | E(DIHE)=3897.837 E(IMPR)=110.458 E(VDW )=3272.755 E(ELEC)=-43648.899 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=44.673 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-34803.896 grad(E)=0.618 E(BOND)=1122.290 E(ANGL)=388.415 | | E(DIHE)=3897.675 E(IMPR)=110.656 E(VDW )=3274.661 E(ELEC)=-43651.639 | | E(HARM)=0.000 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=44.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-34803.908 grad(E)=0.553 E(BOND)=1122.271 E(ANGL)=388.412 | | E(DIHE)=3897.691 E(IMPR)=110.576 E(VDW )=3274.464 E(ELEC)=-43651.360 | | E(HARM)=0.000 E(CDIH)=9.301 E(NCS )=0.000 E(NOE )=44.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-34804.747 grad(E)=0.549 E(BOND)=1122.170 E(ANGL)=388.305 | | E(DIHE)=3897.587 E(IMPR)=110.505 E(VDW )=3276.126 E(ELEC)=-43653.511 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=44.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-34804.754 grad(E)=0.501 E(BOND)=1122.162 E(ANGL)=388.304 | | E(DIHE)=3897.595 E(IMPR)=110.463 E(VDW )=3275.986 E(ELEC)=-43653.332 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=44.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-34805.638 grad(E)=0.400 E(BOND)=1122.538 E(ANGL)=388.176 | | E(DIHE)=3897.599 E(IMPR)=110.280 E(VDW )=3277.158 E(ELEC)=-43655.475 | | E(HARM)=0.000 E(CDIH)=9.238 E(NCS )=0.000 E(NOE )=44.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-34805.722 grad(E)=0.524 E(BOND)=1122.771 E(ANGL)=388.173 | | E(DIHE)=3897.602 E(IMPR)=110.346 E(VDW )=3277.650 E(ELEC)=-43656.361 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=44.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-34806.413 grad(E)=0.645 E(BOND)=1123.969 E(ANGL)=388.225 | | E(DIHE)=3897.594 E(IMPR)=110.474 E(VDW )=3279.284 E(ELEC)=-43660.077 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=44.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-34806.475 grad(E)=0.488 E(BOND)=1123.665 E(ANGL)=388.188 | | E(DIHE)=3897.595 E(IMPR)=110.302 E(VDW )=3278.917 E(ELEC)=-43659.253 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=44.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-34807.355 grad(E)=0.366 E(BOND)=1124.221 E(ANGL)=388.286 | | E(DIHE)=3897.558 E(IMPR)=110.234 E(VDW )=3280.008 E(ELEC)=-43661.795 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=44.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-34807.477 grad(E)=0.497 E(BOND)=1124.629 E(ANGL)=388.407 | | E(DIHE)=3897.541 E(IMPR)=110.350 E(VDW )=3280.600 E(ELEC)=-43663.151 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=44.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-34807.878 grad(E)=0.900 E(BOND)=1124.598 E(ANGL)=388.600 | | E(DIHE)=3897.448 E(IMPR)=110.810 E(VDW )=3282.243 E(ELEC)=-43665.778 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=44.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-34808.104 grad(E)=0.531 E(BOND)=1124.552 E(ANGL)=388.491 | | E(DIHE)=3897.481 E(IMPR)=110.367 E(VDW )=3281.621 E(ELEC)=-43664.795 | | E(HARM)=0.000 E(CDIH)=9.210 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-34808.908 grad(E)=0.355 E(BOND)=1124.054 E(ANGL)=388.545 | | E(DIHE)=3897.424 E(IMPR)=110.183 E(VDW )=3282.538 E(ELEC)=-43665.862 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=44.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-34808.979 grad(E)=0.448 E(BOND)=1123.925 E(ANGL)=388.611 | | E(DIHE)=3897.403 E(IMPR)=110.232 E(VDW )=3282.908 E(ELEC)=-43666.284 | | E(HARM)=0.000 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=44.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-34809.794 grad(E)=0.357 E(BOND)=1123.590 E(ANGL)=388.625 | | E(DIHE)=3897.312 E(IMPR)=110.210 E(VDW )=3283.700 E(ELEC)=-43667.414 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=44.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-34809.874 grad(E)=0.471 E(BOND)=1123.520 E(ANGL)=388.675 | | E(DIHE)=3897.275 E(IMPR)=110.334 E(VDW )=3284.044 E(ELEC)=-43667.894 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=44.982 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-34810.460 grad(E)=0.671 E(BOND)=1123.620 E(ANGL)=388.903 | | E(DIHE)=3896.982 E(IMPR)=110.746 E(VDW )=3285.295 E(ELEC)=-43670.129 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=44.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-34810.539 grad(E)=0.484 E(BOND)=1123.548 E(ANGL)=388.814 | | E(DIHE)=3897.056 E(IMPR)=110.495 E(VDW )=3284.970 E(ELEC)=-43669.557 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=44.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-34811.255 grad(E)=0.419 E(BOND)=1123.560 E(ANGL)=389.079 | | E(DIHE)=3896.884 E(IMPR)=110.509 E(VDW )=3285.938 E(ELEC)=-43671.297 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=44.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-34811.259 grad(E)=0.451 E(BOND)=1123.573 E(ANGL)=389.108 | | E(DIHE)=3896.870 E(IMPR)=110.543 E(VDW )=3286.018 E(ELEC)=-43671.440 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=44.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-34811.986 grad(E)=0.419 E(BOND)=1123.281 E(ANGL)=389.183 | | E(DIHE)=3896.716 E(IMPR)=110.629 E(VDW )=3286.853 E(ELEC)=-43672.630 | | E(HARM)=0.000 E(CDIH)=9.141 E(NCS )=0.000 E(NOE )=44.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-34812.008 grad(E)=0.496 E(BOND)=1123.252 E(ANGL)=389.218 | | E(DIHE)=3896.686 E(IMPR)=110.717 E(VDW )=3287.027 E(ELEC)=-43672.872 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=44.830 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-34812.610 grad(E)=0.531 E(BOND)=1122.970 E(ANGL)=389.098 | | E(DIHE)=3896.574 E(IMPR)=110.813 E(VDW )=3287.972 E(ELEC)=-43673.897 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=44.773 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-34812.635 grad(E)=0.437 E(BOND)=1122.993 E(ANGL)=389.103 | | E(DIHE)=3896.591 E(IMPR)=110.718 E(VDW )=3287.816 E(ELEC)=-43673.730 | | E(HARM)=0.000 E(CDIH)=9.093 E(NCS )=0.000 E(NOE )=44.782 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-34813.269 grad(E)=0.361 E(BOND)=1122.955 E(ANGL)=388.807 | | E(DIHE)=3896.592 E(IMPR)=110.666 E(VDW )=3288.377 E(ELEC)=-43674.502 | | E(HARM)=0.000 E(CDIH)=9.093 E(NCS )=0.000 E(NOE )=44.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-34813.332 grad(E)=0.482 E(BOND)=1122.995 E(ANGL)=388.713 | | E(DIHE)=3896.594 E(IMPR)=110.755 E(VDW )=3288.622 E(ELEC)=-43674.833 | | E(HARM)=0.000 E(CDIH)=9.094 E(NCS )=0.000 E(NOE )=44.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-34813.844 grad(E)=0.561 E(BOND)=1123.571 E(ANGL)=388.616 | | E(DIHE)=3896.621 E(IMPR)=110.780 E(VDW )=3289.432 E(ELEC)=-43676.684 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=44.685 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-34813.883 grad(E)=0.433 E(BOND)=1123.425 E(ANGL)=388.620 | | E(DIHE)=3896.614 E(IMPR)=110.675 E(VDW )=3289.260 E(ELEC)=-43676.297 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=44.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-34814.535 grad(E)=0.293 E(BOND)=1123.906 E(ANGL)=388.793 | | E(DIHE)=3896.626 E(IMPR)=110.470 E(VDW )=3289.728 E(ELEC)=-43677.870 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=44.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-34814.702 grad(E)=0.401 E(BOND)=1124.420 E(ANGL)=389.010 | | E(DIHE)=3896.639 E(IMPR)=110.457 E(VDW )=3290.122 E(ELEC)=-43679.163 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=44.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-34815.436 grad(E)=0.420 E(BOND)=1124.934 E(ANGL)=388.938 | | E(DIHE)=3896.449 E(IMPR)=110.666 E(VDW )=3290.739 E(ELEC)=-43680.887 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-34815.439 grad(E)=0.444 E(BOND)=1124.977 E(ANGL)=388.941 | | E(DIHE)=3896.438 E(IMPR)=110.699 E(VDW )=3290.777 E(ELEC)=-43680.991 | | E(HARM)=0.000 E(CDIH)=9.071 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-34816.011 grad(E)=0.568 E(BOND)=1124.924 E(ANGL)=388.502 | | E(DIHE)=3896.333 E(IMPR)=111.006 E(VDW )=3291.392 E(ELEC)=-43681.847 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=44.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-34816.041 grad(E)=0.457 E(BOND)=1124.907 E(ANGL)=388.564 | | E(DIHE)=3896.351 E(IMPR)=110.864 E(VDW )=3291.278 E(ELEC)=-43681.692 | | E(HARM)=0.000 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=44.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-34816.687 grad(E)=0.403 E(BOND)=1124.561 E(ANGL)=388.232 | | E(DIHE)=3896.355 E(IMPR)=110.838 E(VDW )=3291.758 E(ELEC)=-43682.157 | | E(HARM)=0.000 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=44.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-34816.690 grad(E)=0.432 E(BOND)=1124.545 E(ANGL)=388.213 | | E(DIHE)=3896.356 E(IMPR)=110.862 E(VDW )=3291.796 E(ELEC)=-43682.193 | | E(HARM)=0.000 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=44.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-34817.228 grad(E)=0.481 E(BOND)=1124.311 E(ANGL)=388.387 | | E(DIHE)=3896.249 E(IMPR)=110.796 E(VDW )=3292.217 E(ELEC)=-43682.994 | | E(HARM)=0.000 E(CDIH)=9.149 E(NCS )=0.000 E(NOE )=44.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-34817.231 grad(E)=0.447 E(BOND)=1124.319 E(ANGL)=388.369 | | E(DIHE)=3896.257 E(IMPR)=110.775 E(VDW )=3292.187 E(ELEC)=-43682.938 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=44.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-34817.823 grad(E)=0.356 E(BOND)=1124.240 E(ANGL)=388.809 | | E(DIHE)=3896.140 E(IMPR)=110.573 E(VDW )=3292.487 E(ELEC)=-43683.916 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=44.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-34817.828 grad(E)=0.390 E(BOND)=1124.245 E(ANGL)=388.864 | | E(DIHE)=3896.128 E(IMPR)=110.584 E(VDW )=3292.519 E(ELEC)=-43684.017 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=44.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-34818.360 grad(E)=0.376 E(BOND)=1124.113 E(ANGL)=389.043 | | E(DIHE)=3896.168 E(IMPR)=110.434 E(VDW )=3292.632 E(ELEC)=-43684.601 | | E(HARM)=0.000 E(CDIH)=9.149 E(NCS )=0.000 E(NOE )=44.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-34818.376 grad(E)=0.446 E(BOND)=1124.109 E(ANGL)=389.094 | | E(DIHE)=3896.177 E(IMPR)=110.455 E(VDW )=3292.657 E(ELEC)=-43684.720 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 305 ========== set-i-atoms 20 VAL HG11 20 VAL HG12 20 VAL HG13 set-j-atoms 114 LYS HN R= 4.285 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.255 E(NOE)= 3.248 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.369 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.289 E(NOE)= 4.179 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.694 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.234 E(NOE)= 2.739 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.284 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.134 E(NOE)= 0.896 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.514 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.174 E(NOE)= 1.513 ========== spectrum 1 restraint 305 ========== set-i-atoms 20 VAL HG11 20 VAL HG12 20 VAL HG13 set-j-atoms 114 LYS HN R= 4.285 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.255 E(NOE)= 3.248 ========== spectrum 1 restraint 466 ========== set-i-atoms 32 ILE HG21 32 ILE HG22 32 ILE HG23 set-j-atoms 33 ASN HD22 R= 5.545 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 518 ========== set-i-atoms 109 GLU HB1 set-j-atoms 110 LYS HN R= 3.911 NOE= 0.00 (- 0.00/+ 3.80) Delta= -0.111 E(NOE)= 0.614 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.369 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.289 E(NOE)= 4.179 ========== spectrum 1 restraint 570 ========== set-i-atoms 96 GLU HN set-j-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 R= 5.472 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.910 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.120 E(NOE)= 0.726 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.532 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.162 E(NOE)= 1.317 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.389 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.169 E(NOE)= 1.423 ========== spectrum 1 restraint 914 ========== set-i-atoms 26 PHE HN set-j-atoms 27 GLN HN R= 3.837 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 968 ========== set-i-atoms 30 ASP HA set-j-atoms 33 ASN HD22 R= 4.679 NOE= 0.00 (- 0.00/+ 4.55) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 1069 ========== set-i-atoms 107 ASN HD21 set-j-atoms 109 GLU HB2 R= 5.503 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.183 E(NOE)= 1.669 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.051 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.141 E(NOE)= 0.990 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.694 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.234 E(NOE)= 2.739 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.124 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 1503 ========== set-i-atoms 53 PHE HN set-j-atoms 71 VAL HG11 71 VAL HG12 71 VAL HG13 71 VAL HG21 71 VAL HG22 71 VAL HG23 R= 5.094 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 1515 ========== set-i-atoms 54 ARG HB1 54 ARG HB2 set-j-atoms 130 TRP HB1 130 TRP HB2 R= 4.604 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.144 E(NOE)= 1.041 ========== spectrum 1 restraint 1520 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 128 GLY HA1 128 GLY HA2 R= 4.571 NOE= 0.00 (- 0.00/+ 4.41) Delta= -0.161 E(NOE)= 1.289 ========== spectrum 1 restraint 1521 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 129 GLU HN R= 4.588 NOE= 0.00 (- 0.00/+ 4.47) Delta= -0.118 E(NOE)= 0.691 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.190 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.150 E(NOE)= 1.130 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.527 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 1980 ========== set-i-atoms 167 HIS HD2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.456 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.116 E(NOE)= 0.676 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 24 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 24 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.212024E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 17 LEU C 18 HIS N 18 HIS CA 18 HIS C Dihedral= -110.006 Energy= 0.011 C= 1.000 Equil= -128.000 Delta= -5.994 Range= 12.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.891 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.891184 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.269 1.329 -0.060 0.905 250.000 ( 41 CA | 41 C ) 1.474 1.525 -0.051 0.650 250.000 ( 41 C | 42 N ) 1.267 1.329 -0.062 0.962 250.000 ( 52 C | 53 N ) 1.265 1.329 -0.064 1.027 250.000 ( 90 CA | 90 CB ) 1.598 1.540 0.058 0.850 250.000 ( 129 N | 129 CA ) 1.394 1.458 -0.064 1.015 250.000 ( 128 C | 129 N ) 1.278 1.329 -0.051 0.663 250.000 ( 129 C | 130 N ) 1.260 1.329 -0.069 1.177 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.193302E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 C ) 105.975 111.140 -5.164 2.031 250.000 ( 20 CB | 20 CG1 | 20 HG13) 103.336 109.473 -6.137 0.574 50.000 ( 54 HB2 | 54 CB | 54 CG ) 102.175 108.724 -6.548 0.653 50.000 ( 54 CG | 54 CD | 54 HD1 ) 102.952 108.724 -5.772 0.507 50.000 ( 54 CD | 54 NE | 54 HE ) 113.067 118.099 -5.032 0.386 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.624 120.002 -5.378 0.441 50.000 ( 56 N | 56 CA | 56 C ) 116.323 111.140 5.183 2.046 250.000 ( 58 HH11| 58 NH1 | 58 HH12) 111.974 120.002 -8.028 0.982 50.000 ( 66 N | 66 CA | 66 C ) 104.318 111.140 -6.822 3.544 250.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 117.866 125.190 -7.324 0.817 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.458 120.002 -5.544 0.468 50.000 ( 104 CZ | 104 NH2 | 104 HH21) 125.066 119.999 5.067 0.391 50.000 ( 104 HH21| 104 NH2 | 104 HH22) 111.899 120.002 -8.103 1.000 50.000 ( 129 N | 129 CA | 129 C ) 106.017 111.140 -5.123 1.998 250.000 ( 130 N | 130 CA | 130 C ) 105.580 111.140 -5.560 2.354 250.000 ( 155 N | 155 CA | 155 HA ) 103.024 108.051 -5.027 0.385 50.000 ( 165 N | 165 CA | 165 C ) 105.961 111.140 -5.179 2.043 250.000 ( 166 N | 166 CA | 166 C ) 105.829 111.140 -5.311 2.148 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.054 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05374 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 171.342 180.000 8.658 2.284 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -172.330 180.000 -7.670 1.792 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.192 180.000 5.808 1.028 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 171.279 180.000 8.721 2.317 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -170.463 180.000 -9.537 2.771 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -169.476 180.000 -10.524 3.374 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -170.480 180.000 -9.520 2.761 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 171.978 180.000 8.022 1.960 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.258 180.000 5.742 1.004 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.459 180.000 -5.541 0.935 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.952 180.000 6.048 1.114 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.254 180.000 -6.746 1.386 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.070 180.000 6.930 1.463 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.498 180.000 -6.502 1.288 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.080 180.000 5.920 1.068 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 172.585 180.000 7.415 1.675 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -169.031 180.000 -10.969 3.665 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.322 180.000 -5.678 0.982 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.641 180.000 6.359 1.232 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.879 180.000 -5.121 0.799 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.977 180.000 -5.023 0.769 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 174.482 180.000 5.518 0.928 100.000 0 ( 114 CA | 114 C | 115 N | 115 CA ) 171.908 180.000 8.092 1.994 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.850 180.000 -7.150 1.557 100.000 0 ( 137 CA | 137 C | 138 N | 138 CA ) -174.256 180.000 -5.744 1.005 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) 172.584 180.000 7.416 1.675 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 171.033 180.000 8.967 2.449 100.000 0 ( 165 CA | 165 C | 166 N | 166 CA ) 171.868 180.000 8.132 2.014 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 28 RMS deviation= 1.376 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.37611 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 28.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19044 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35116.239 grad(E)=2.708 E(BOND)=1124.109 E(ANGL)=197.386 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3292.657 E(ELEC)=-43684.720 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- NBONDS: found 1266122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2518 ----------------------- | Etotal =-22928.561 grad(E)=60.341 E(BOND)=5505.796 E(ANGL)=7063.136 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3564.094 E(ELEC)=-43015.916 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-35116.443 grad(E)=2.713 E(BOND)=1122.537 E(ANGL)=196.439 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3292.329 E(ELEC)=-43682.077 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-35116.770 grad(E)=2.710 E(BOND)=1122.998 E(ANGL)=196.861 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3292.056 E(ELEC)=-43683.014 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-35116.959 grad(E)=2.715 E(BOND)=1123.876 E(ANGL)=197.619 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3291.663 E(ELEC)=-43684.447 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-35117.756 grad(E)=2.710 E(BOND)=1123.716 E(ANGL)=197.625 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3290.887 E(ELEC)=-43684.313 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-35118.090 grad(E)=2.715 E(BOND)=1123.937 E(ANGL)=197.695 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3290.083 E(ELEC)=-43684.135 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-35118.361 grad(E)=2.747 E(BOND)=1121.075 E(ANGL)=195.016 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3288.521 E(ELEC)=-43677.303 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-35118.719 grad(E)=2.717 E(BOND)=1122.063 E(ANGL)=195.983 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3289.147 E(ELEC)=-43680.242 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-35118.604 grad(E)=2.733 E(BOND)=1127.015 E(ANGL)=199.270 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3288.604 E(ELEC)=-43687.822 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-35119.007 grad(E)=2.708 E(BOND)=1124.197 E(ANGL)=197.297 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3288.883 E(ELEC)=-43683.715 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-35119.119 grad(E)=2.708 E(BOND)=1124.160 E(ANGL)=197.333 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3288.784 E(ELEC)=-43683.726 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0030 ----------------------- | Etotal =-35119.903 grad(E)=2.710 E(BOND)=1123.943 E(ANGL)=197.698 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3287.934 E(ELEC)=-43683.808 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0043 ----------------------- | Etotal =-35120.324 grad(E)=2.726 E(BOND)=1124.008 E(ANGL)=198.352 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3286.855 E(ELEC)=-43683.868 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-35119.894 grad(E)=2.787 E(BOND)=1119.734 E(ANGL)=196.044 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3285.164 E(ELEC)=-43675.165 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-35120.890 grad(E)=2.714 E(BOND)=1121.976 E(ANGL)=196.895 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3286.062 E(ELEC)=-43680.152 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-35121.191 grad(E)=2.708 E(BOND)=1122.619 E(ANGL)=197.094 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3285.715 E(ELEC)=-43680.948 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-35121.213 grad(E)=2.708 E(BOND)=1122.916 E(ANGL)=197.181 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3285.594 E(ELEC)=-43681.234 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-35121.373 grad(E)=2.708 E(BOND)=1123.549 E(ANGL)=197.333 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3285.374 E(ELEC)=-43681.957 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0035 ----------------------- | Etotal =-35121.874 grad(E)=2.721 E(BOND)=1128.187 E(ANGL)=198.537 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3283.942 E(ELEC)=-43686.870 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-35122.293 grad(E)=2.724 E(BOND)=1126.464 E(ANGL)=195.819 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3282.208 E(ELEC)=-43681.113 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-35122.358 grad(E)=2.715 E(BOND)=1126.880 E(ANGL)=196.440 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3282.660 E(ELEC)=-43682.667 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-35122.814 grad(E)=2.710 E(BOND)=1125.547 E(ANGL)=196.462 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3281.876 E(ELEC)=-43681.029 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-35123.129 grad(E)=2.712 E(BOND)=1123.514 E(ANGL)=196.595 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3280.557 E(ELEC)=-43678.124 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0012 ----------------------- | Etotal =-35123.041 grad(E)=2.729 E(BOND)=1122.951 E(ANGL)=198.823 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3278.819 E(ELEC)=-43677.963 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-35123.375 grad(E)=2.709 E(BOND)=1123.077 E(ANGL)=197.532 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3279.742 E(ELEC)=-43678.055 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-35123.547 grad(E)=2.710 E(BOND)=1122.227 E(ANGL)=197.224 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3279.241 E(ELEC)=-43676.568 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0003 ----------------------- | Etotal =-35123.577 grad(E)=2.714 E(BOND)=1121.715 E(ANGL)=197.078 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3278.927 E(ELEC)=-43675.627 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-35123.935 grad(E)=2.712 E(BOND)=1121.542 E(ANGL)=197.096 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3278.201 E(ELEC)=-43675.103 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0011 ----------------------- | Etotal =-35124.447 grad(E)=2.717 E(BOND)=1121.311 E(ANGL)=197.317 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3275.915 E(ELEC)=-43673.320 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-35124.867 grad(E)=2.715 E(BOND)=1121.915 E(ANGL)=196.930 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3273.593 E(ELEC)=-43671.634 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0004 ----------------------- | Etotal =-35125.022 grad(E)=2.709 E(BOND)=1121.498 E(ANGL)=197.027 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3274.347 E(ELEC)=-43672.224 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-35125.107 grad(E)=2.714 E(BOND)=1123.382 E(ANGL)=197.606 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3273.958 E(ELEC)=-43674.382 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-35125.120 grad(E)=2.710 E(BOND)=1122.865 E(ANGL)=197.421 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3274.063 E(ELEC)=-43673.798 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-35125.307 grad(E)=2.710 E(BOND)=1123.794 E(ANGL)=197.350 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3273.772 E(ELEC)=-43674.552 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0031 ----------------------- | Etotal =-35126.143 grad(E)=2.714 E(BOND)=1132.644 E(ANGL)=196.842 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3271.325 E(ELEC)=-43681.283 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0018 ----------------------- | Etotal =-35125.389 grad(E)=2.783 E(BOND)=1120.332 E(ANGL)=194.771 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3268.200 E(ELEC)=-43663.022 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-35126.495 grad(E)=2.714 E(BOND)=1127.903 E(ANGL)=195.845 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3270.162 E(ELEC)=-43674.733 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-35126.706 grad(E)=2.714 E(BOND)=1122.429 E(ANGL)=197.525 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3269.073 E(ELEC)=-43670.062 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-35126.736 grad(E)=2.710 E(BOND)=1123.819 E(ANGL)=197.043 | | E(DIHE)=3896.177 E(IMPR)=4.300 E(VDW )=3269.353 E(ELEC)=-43671.281 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- 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 9142 X-PLOR> vector do (refx=x) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1266059 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 =-38243.677 grad(E)=2.345 E(BOND)=1123.819 E(ANGL)=197.043 | | E(DIHE)=779.235 E(IMPR)=4.300 E(VDW )=3269.353 E(ELEC)=-43671.281 | | E(HARM)=0.000 E(CDIH)=9.145 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-38253.179 grad(E)=2.125 E(BOND)=1119.914 E(ANGL)=197.904 | | E(DIHE)=779.359 E(IMPR)=4.403 E(VDW )=3267.419 E(ELEC)=-43675.077 | | E(HARM)=0.006 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=44.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-38293.841 grad(E)=2.380 E(BOND)=1112.411 E(ANGL)=217.294 | | E(DIHE)=780.651 E(IMPR)=5.674 E(VDW )=3250.894 E(ELEC)=-43709.233 | | E(HARM)=0.632 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=43.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-38338.526 grad(E)=2.104 E(BOND)=1098.589 E(ANGL)=250.699 | | E(DIHE)=780.645 E(IMPR)=9.114 E(VDW )=3234.758 E(ELEC)=-43758.760 | | E(HARM)=2.794 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=38.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-38339.019 grad(E)=1.885 E(BOND)=1096.541 E(ANGL)=246.630 | | E(DIHE)=780.631 E(IMPR)=8.709 E(VDW )=3236.155 E(ELEC)=-43754.064 | | E(HARM)=2.508 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=39.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-38378.631 grad(E)=1.494 E(BOND)=1088.743 E(ANGL)=255.978 | | E(DIHE)=781.599 E(IMPR)=12.536 E(VDW )=3216.191 E(ELEC)=-43778.923 | | E(HARM)=4.684 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=36.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-38386.090 grad(E)=2.129 E(BOND)=1093.852 E(ANGL)=266.909 | | E(DIHE)=782.370 E(IMPR)=15.744 E(VDW )=3204.039 E(ELEC)=-43795.496 | | E(HARM)=6.763 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=34.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-38405.365 grad(E)=2.620 E(BOND)=1109.897 E(ANGL)=292.316 | | E(DIHE)=783.399 E(IMPR)=26.533 E(VDW )=3171.291 E(ELEC)=-43838.295 | | E(HARM)=14.179 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=29.278 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-38415.826 grad(E)=1.483 E(BOND)=1091.808 E(ANGL)=280.128 | | E(DIHE)=782.954 E(IMPR)=22.097 E(VDW )=3182.679 E(ELEC)=-43822.455 | | E(HARM)=10.990 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=31.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-38436.389 grad(E)=1.117 E(BOND)=1088.508 E(ANGL)=277.578 | | E(DIHE)=783.412 E(IMPR)=25.208 E(VDW )=3175.280 E(ELEC)=-43832.579 | | E(HARM)=13.192 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=29.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-38440.644 grad(E)=1.577 E(BOND)=1092.302 E(ANGL)=277.946 | | E(DIHE)=783.772 E(IMPR)=27.633 E(VDW )=3170.389 E(ELEC)=-43839.805 | | E(HARM)=15.034 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=28.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-38455.887 grad(E)=1.867 E(BOND)=1099.293 E(ANGL)=280.391 | | E(DIHE)=784.797 E(IMPR)=33.776 E(VDW )=3162.202 E(ELEC)=-43866.216 | | E(HARM)=20.174 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-38458.505 grad(E)=1.283 E(BOND)=1092.794 E(ANGL)=278.247 | | E(DIHE)=784.493 E(IMPR)=31.966 E(VDW )=3164.278 E(ELEC)=-43858.866 | | E(HARM)=18.587 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=27.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-38474.905 grad(E)=1.019 E(BOND)=1089.313 E(ANGL)=278.545 | | E(DIHE)=784.750 E(IMPR)=34.570 E(VDW )=3164.473 E(ELEC)=-43876.456 | | E(HARM)=21.220 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=26.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-38477.651 grad(E)=1.437 E(BOND)=1091.775 E(ANGL)=280.325 | | E(DIHE)=784.935 E(IMPR)=36.280 E(VDW )=3164.860 E(ELEC)=-43887.235 | | E(HARM)=23.054 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=25.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-38492.126 grad(E)=1.421 E(BOND)=1087.147 E(ANGL)=282.409 | | E(DIHE)=785.820 E(IMPR)=40.476 E(VDW )=3167.615 E(ELEC)=-43912.506 | | E(HARM)=28.605 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=24.320 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-38493.048 grad(E)=1.106 E(BOND)=1085.478 E(ANGL)=281.301 | | E(DIHE)=785.635 E(IMPR)=39.602 E(VDW )=3166.940 E(ELEC)=-43907.523 | | E(HARM)=27.404 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=24.560 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-38505.573 grad(E)=0.880 E(BOND)=1082.612 E(ANGL)=281.523 | | E(DIHE)=785.881 E(IMPR)=41.383 E(VDW )=3167.662 E(ELEC)=-43921.667 | | E(HARM)=30.336 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=23.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-38507.619 grad(E)=1.220 E(BOND)=1084.275 E(ANGL)=282.816 | | E(DIHE)=786.042 E(IMPR)=42.521 E(VDW )=3168.282 E(ELEC)=-43930.097 | | E(HARM)=32.258 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=23.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-38516.817 grad(E)=1.510 E(BOND)=1088.113 E(ANGL)=287.701 | | E(DIHE)=786.905 E(IMPR)=45.659 E(VDW )=3165.590 E(ELEC)=-43954.969 | | E(HARM)=38.131 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=22.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-38518.275 grad(E)=1.054 E(BOND)=1084.334 E(ANGL)=285.670 | | E(DIHE)=786.664 E(IMPR)=44.770 E(VDW )=3166.217 E(ELEC)=-43948.259 | | E(HARM)=36.445 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=22.978 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-38529.003 grad(E)=0.829 E(BOND)=1082.817 E(ANGL)=288.416 | | E(DIHE)=787.115 E(IMPR)=46.151 E(VDW )=3161.306 E(ELEC)=-43959.558 | | E(HARM)=39.786 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=22.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-38530.621 grad(E)=1.126 E(BOND)=1084.433 E(ANGL)=291.027 | | E(DIHE)=787.380 E(IMPR)=46.993 E(VDW )=3158.683 E(ELEC)=-43965.928 | | E(HARM)=41.825 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=22.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38540.465 grad(E)=1.265 E(BOND)=1084.444 E(ANGL)=296.158 | | E(DIHE)=788.122 E(IMPR)=48.551 E(VDW )=3149.394 E(ELEC)=-43978.541 | | E(HARM)=47.183 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=21.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38540.875 grad(E)=1.037 E(BOND)=1083.053 E(ANGL)=294.909 | | E(DIHE)=787.993 E(IMPR)=48.267 E(VDW )=3150.885 E(ELEC)=-43976.437 | | E(HARM)=46.228 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=21.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38550.472 grad(E)=0.828 E(BOND)=1081.124 E(ANGL)=298.083 | | E(DIHE)=789.046 E(IMPR)=49.282 E(VDW )=3143.777 E(ELEC)=-43985.340 | | E(HARM)=50.178 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=20.950 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-38550.609 grad(E)=0.926 E(BOND)=1081.607 E(ANGL)=298.745 | | E(DIHE)=789.191 E(IMPR)=49.433 E(VDW )=3142.859 E(ELEC)=-43986.536 | | E(HARM)=50.745 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=20.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38558.084 grad(E)=0.851 E(BOND)=1079.006 E(ANGL)=304.394 | | E(DIHE)=790.024 E(IMPR)=50.465 E(VDW )=3138.652 E(ELEC)=-43997.863 | | E(HARM)=54.705 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=20.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-38558.086 grad(E)=0.837 E(BOND)=1078.964 E(ANGL)=304.272 | | E(DIHE)=790.009 E(IMPR)=50.446 E(VDW )=3138.720 E(ELEC)=-43997.671 | | E(HARM)=54.634 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1265941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-38564.540 grad(E)=0.805 E(BOND)=1078.025 E(ANGL)=307.156 | | E(DIHE)=790.814 E(IMPR)=51.296 E(VDW )=3137.010 E(ELEC)=-44008.736 | | E(HARM)=57.732 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=19.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-38564.550 grad(E)=0.835 E(BOND)=1078.155 E(ANGL)=307.323 | | E(DIHE)=790.847 E(IMPR)=51.332 E(VDW )=3136.948 E(ELEC)=-44009.175 | | E(HARM)=57.861 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=19.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-38571.095 grad(E)=0.790 E(BOND)=1079.145 E(ANGL)=308.309 | | E(DIHE)=791.671 E(IMPR)=52.157 E(VDW )=3136.002 E(ELEC)=-44021.479 | | E(HARM)=61.020 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=19.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-38571.096 grad(E)=0.799 E(BOND)=1079.201 E(ANGL)=308.339 | | E(DIHE)=791.681 E(IMPR)=52.168 E(VDW )=3135.992 E(ELEC)=-44021.625 | | E(HARM)=61.060 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=19.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-38576.507 grad(E)=0.901 E(BOND)=1080.288 E(ANGL)=308.535 | | E(DIHE)=792.244 E(IMPR)=53.088 E(VDW )=3136.607 E(ELEC)=-44032.918 | | E(HARM)=63.999 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=19.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-38576.536 grad(E)=0.842 E(BOND)=1079.956 E(ANGL)=308.443 | | E(DIHE)=792.205 E(IMPR)=53.021 E(VDW )=3136.555 E(ELEC)=-44032.149 | | E(HARM)=63.789 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=19.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-38582.330 grad(E)=0.712 E(BOND)=1079.616 E(ANGL)=309.704 | | E(DIHE)=792.843 E(IMPR)=54.270 E(VDW )=3137.405 E(ELEC)=-44044.027 | | E(HARM)=66.802 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=18.719 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-38582.352 grad(E)=0.754 E(BOND)=1079.820 E(ANGL)=309.866 | | E(DIHE)=792.887 E(IMPR)=54.358 E(VDW )=3137.472 E(ELEC)=-44044.816 | | E(HARM)=67.014 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=18.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-38586.609 grad(E)=0.791 E(BOND)=1079.370 E(ANGL)=311.152 | | E(DIHE)=793.513 E(IMPR)=55.619 E(VDW )=3137.263 E(ELEC)=-44053.808 | | E(HARM)=69.767 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=18.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-38586.637 grad(E)=0.733 E(BOND)=1079.174 E(ANGL)=310.993 | | E(DIHE)=793.465 E(IMPR)=55.521 E(VDW )=3137.270 E(ELEC)=-44053.136 | | E(HARM)=69.553 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=18.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-38591.434 grad(E)=0.611 E(BOND)=1076.762 E(ANGL)=311.136 | | E(DIHE)=793.995 E(IMPR)=56.635 E(VDW )=3136.430 E(ELEC)=-44058.552 | | E(HARM)=71.857 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=18.046 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-38663.291 grad(E)=0.632 E(BOND)=1076.762 E(ANGL)=311.136 | | E(DIHE)=793.995 E(IMPR)=56.635 E(VDW )=3136.430 E(ELEC)=-44058.552 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=18.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-38662.319 grad(E)=1.368 E(BOND)=1082.122 E(ANGL)=311.233 | | E(DIHE)=793.924 E(IMPR)=57.119 E(VDW )=3133.770 E(ELEC)=-44060.961 | | E(HARM)=0.065 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=18.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-38665.499 grad(E)=0.549 E(BOND)=1077.073 E(ANGL)=310.822 | | E(DIHE)=793.960 E(IMPR)=56.844 E(VDW )=3135.227 E(ELEC)=-44059.627 | | E(HARM)=0.013 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=18.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-38668.068 grad(E)=0.406 E(BOND)=1077.365 E(ANGL)=310.211 | | E(DIHE)=794.006 E(IMPR)=57.285 E(VDW )=3133.860 E(ELEC)=-44061.093 | | E(HARM)=0.050 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=18.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-38669.017 grad(E)=0.595 E(BOND)=1078.721 E(ANGL)=310.046 | | E(DIHE)=794.061 E(IMPR)=57.785 E(VDW )=3132.401 E(ELEC)=-44062.698 | | E(HARM)=0.129 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=18.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-38672.490 grad(E)=0.665 E(BOND)=1078.751 E(ANGL)=311.961 | | E(DIHE)=794.308 E(IMPR)=59.215 E(VDW )=3129.840 E(ELEC)=-44067.334 | | E(HARM)=0.402 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=18.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-38672.490 grad(E)=0.658 E(BOND)=1078.725 E(ANGL)=311.931 | | E(DIHE)=794.305 E(IMPR)=59.199 E(VDW )=3129.868 E(ELEC)=-44067.282 | | E(HARM)=0.398 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=18.164 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-38677.122 grad(E)=0.500 E(BOND)=1076.795 E(ANGL)=316.346 | | E(DIHE)=794.801 E(IMPR)=60.939 E(VDW )=3127.336 E(ELEC)=-44074.642 | | E(HARM)=0.851 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=18.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-38677.664 grad(E)=0.661 E(BOND)=1076.772 E(ANGL)=318.896 | | E(DIHE)=795.045 E(IMPR)=61.807 E(VDW )=3126.203 E(ELEC)=-44078.152 | | E(HARM)=1.150 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=18.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0009 ----------------------- | Etotal =-38681.025 grad(E)=0.902 E(BOND)=1076.930 E(ANGL)=326.561 | | E(DIHE)=795.590 E(IMPR)=64.885 E(VDW )=3123.811 E(ELEC)=-44091.863 | | E(HARM)=2.377 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=18.531 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-38681.491 grad(E)=0.647 E(BOND)=1075.977 E(ANGL)=324.338 | | E(DIHE)=795.445 E(IMPR)=64.069 E(VDW )=3124.388 E(ELEC)=-44088.314 | | E(HARM)=2.006 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=18.463 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-38685.668 grad(E)=0.559 E(BOND)=1076.659 E(ANGL)=326.640 | | E(DIHE)=796.055 E(IMPR)=66.356 E(VDW )=3122.867 E(ELEC)=-44098.097 | | E(HARM)=3.103 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=18.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-38685.754 grad(E)=0.641 E(BOND)=1077.130 E(ANGL)=327.151 | | E(DIHE)=796.158 E(IMPR)=66.742 E(VDW )=3122.637 E(ELEC)=-44099.715 | | E(HARM)=3.315 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=18.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-38689.034 grad(E)=0.798 E(BOND)=1078.580 E(ANGL)=328.959 | | E(DIHE)=796.751 E(IMPR)=69.177 E(VDW )=3121.840 E(ELEC)=-44110.120 | | E(HARM)=4.970 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=18.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-38689.193 grad(E)=0.647 E(BOND)=1077.836 E(ANGL)=328.502 | | E(DIHE)=796.644 E(IMPR)=68.737 E(VDW )=3121.961 E(ELEC)=-44108.273 | | E(HARM)=4.645 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=18.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-38693.307 grad(E)=0.555 E(BOND)=1077.735 E(ANGL)=330.012 | | E(DIHE)=797.008 E(IMPR)=70.484 E(VDW )=3121.494 E(ELEC)=-44116.820 | | E(HARM)=6.192 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=18.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-38693.474 grad(E)=0.666 E(BOND)=1078.191 E(ANGL)=330.560 | | E(DIHE)=797.100 E(IMPR)=70.922 E(VDW )=3121.406 E(ELEC)=-44118.916 | | E(HARM)=6.618 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=18.352 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-38697.763 grad(E)=0.711 E(BOND)=1078.160 E(ANGL)=332.931 | | E(DIHE)=797.980 E(IMPR)=72.685 E(VDW )=3120.598 E(ELEC)=-44129.561 | | E(HARM)=8.953 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=18.277 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-38697.763 grad(E)=0.708 E(BOND)=1078.149 E(ANGL)=332.917 | | E(DIHE)=797.976 E(IMPR)=72.677 E(VDW )=3120.601 E(ELEC)=-44129.515 | | E(HARM)=8.943 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=18.277 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38702.819 grad(E)=0.578 E(BOND)=1076.590 E(ANGL)=335.182 | | E(DIHE)=798.597 E(IMPR)=73.904 E(VDW )=3119.620 E(ELEC)=-44138.451 | | E(HARM)=11.609 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=18.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-38703.003 grad(E)=0.690 E(BOND)=1076.813 E(ANGL)=335.923 | | E(DIHE)=798.743 E(IMPR)=74.203 E(VDW )=3119.429 E(ELEC)=-44140.514 | | E(HARM)=12.292 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=18.067 | | 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= 0.0008 ----------------------- | Etotal =-38706.855 grad(E)=0.748 E(BOND)=1077.043 E(ANGL)=337.469 | | E(DIHE)=799.760 E(IMPR)=75.382 E(VDW )=3117.257 E(ELEC)=-44150.097 | | E(HARM)=16.039 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=17.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-38707.055 grad(E)=0.601 E(BOND)=1076.423 E(ANGL)=337.002 | | E(DIHE)=799.573 E(IMPR)=75.156 E(VDW )=3117.624 E(ELEC)=-44148.351 | | E(HARM)=15.307 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=17.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-38710.611 grad(E)=0.565 E(BOND)=1077.412 E(ANGL)=337.282 | | E(DIHE)=800.102 E(IMPR)=75.603 E(VDW )=3116.019 E(ELEC)=-44154.703 | | E(HARM)=17.704 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=17.857 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-38710.702 grad(E)=0.657 E(BOND)=1077.908 E(ANGL)=337.479 | | E(DIHE)=800.202 E(IMPR)=75.694 E(VDW )=3115.737 E(ELEC)=-44155.886 | | E(HARM)=18.179 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=17.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38714.080 grad(E)=0.542 E(BOND)=1078.765 E(ANGL)=337.980 | | E(DIHE)=800.969 E(IMPR)=76.075 E(VDW )=3113.727 E(ELEC)=-44162.918 | | E(HARM)=21.372 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=17.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-38714.098 grad(E)=0.504 E(BOND)=1078.560 E(ANGL)=337.881 | | E(DIHE)=800.916 E(IMPR)=76.046 E(VDW )=3113.857 E(ELEC)=-44162.437 | | E(HARM)=21.142 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=17.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-38716.256 grad(E)=0.436 E(BOND)=1076.941 E(ANGL)=338.877 | | E(DIHE)=801.347 E(IMPR)=76.131 E(VDW )=3113.037 E(ELEC)=-44165.409 | | E(HARM)=22.901 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=17.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-38716.276 grad(E)=0.477 E(BOND)=1076.901 E(ANGL)=339.032 | | E(DIHE)=801.393 E(IMPR)=76.143 E(VDW )=3112.954 E(ELEC)=-44165.728 | | E(HARM)=23.096 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=17.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-38718.073 grad(E)=0.451 E(BOND)=1076.130 E(ANGL)=340.848 | | E(DIHE)=801.687 E(IMPR)=76.254 E(VDW )=3112.306 E(ELEC)=-44170.129 | | E(HARM)=24.844 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=17.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-38718.079 grad(E)=0.428 E(BOND)=1076.107 E(ANGL)=340.725 | | E(DIHE)=801.671 E(IMPR)=76.246 E(VDW )=3112.339 E(ELEC)=-44169.886 | | E(HARM)=24.745 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=17.830 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38719.661 grad(E)=0.395 E(BOND)=1075.923 E(ANGL)=341.411 | | E(DIHE)=802.007 E(IMPR)=76.432 E(VDW )=3112.134 E(ELEC)=-44173.739 | | E(HARM)=26.040 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=17.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-38719.679 grad(E)=0.436 E(BOND)=1076.007 E(ANGL)=341.530 | | E(DIHE)=802.048 E(IMPR)=76.458 E(VDW )=3112.114 E(ELEC)=-44174.207 | | E(HARM)=26.203 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=17.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-38721.173 grad(E)=0.438 E(BOND)=1075.455 E(ANGL)=341.741 | | E(DIHE)=802.273 E(IMPR)=76.796 E(VDW )=3112.141 E(ELEC)=-44177.590 | | E(HARM)=27.651 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=17.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-38721.179 grad(E)=0.414 E(BOND)=1075.436 E(ANGL)=341.707 | | E(DIHE)=802.260 E(IMPR)=76.774 E(VDW )=3112.137 E(ELEC)=-44177.392 | | E(HARM)=27.564 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=17.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-38722.597 grad(E)=0.398 E(BOND)=1075.714 E(ANGL)=341.109 | | E(DIHE)=802.571 E(IMPR)=77.329 E(VDW )=3112.048 E(ELEC)=-44180.289 | | E(HARM)=28.760 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=17.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-38722.606 grad(E)=0.427 E(BOND)=1075.808 E(ANGL)=341.082 | | E(DIHE)=802.600 E(IMPR)=77.381 E(VDW )=3112.043 E(ELEC)=-44180.548 | | E(HARM)=28.871 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=17.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-38723.969 grad(E)=0.371 E(BOND)=1077.158 E(ANGL)=339.774 | | E(DIHE)=802.982 E(IMPR)=78.275 E(VDW )=3112.001 E(ELEC)=-44184.507 | | E(HARM)=30.166 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=17.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-38723.972 grad(E)=0.358 E(BOND)=1077.064 E(ANGL)=339.816 | | E(DIHE)=802.966 E(IMPR)=78.236 E(VDW )=3112.001 E(ELEC)=-44184.340 | | E(HARM)=30.109 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=17.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-38725.058 grad(E)=0.395 E(BOND)=1077.161 E(ANGL)=339.598 | | E(DIHE)=803.234 E(IMPR)=78.848 E(VDW )=3112.412 E(ELEC)=-44187.216 | | E(HARM)=30.708 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=17.791 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55417 -0.15275 -10.15860 velocity [A/ps] : -0.00026 0.00518 0.00180 ang. mom. [amu A/ps] : 49444.27550-119099.07816 -22131.43619 kin. ener. [Kcal/mol] : 0.01650 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55417 -0.15275 -10.15860 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)=-36007.227 E(kin)=2748.540 temperature=100.863 | | Etotal =-38755.767 grad(E)=0.421 E(BOND)=1077.161 E(ANGL)=339.598 | | E(DIHE)=803.234 E(IMPR)=78.848 E(VDW )=3112.412 E(ELEC)=-44187.216 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=17.791 | | 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 1266041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-32779.114 E(kin)=2227.197 temperature=81.731 | | Etotal =-35006.310 grad(E)=16.673 E(BOND)=2057.750 E(ANGL)=1000.052 | | E(DIHE)=833.015 E(IMPR)=117.578 E(VDW )=3105.251 E(ELEC)=-42825.500 | | E(HARM)=677.903 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=21.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34149.342 E(kin)=2196.985 temperature=80.622 | | Etotal =-36346.327 grad(E)=12.854 E(BOND)=1599.277 E(ANGL)=782.543 | | E(DIHE)=816.100 E(IMPR)=99.073 E(VDW )=3183.242 E(ELEC)=-43420.429 | | E(HARM)=564.927 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=23.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1040.436 E(kin)=279.911 temperature=10.272 | | Etotal =921.340 grad(E)=2.563 E(BOND)=173.331 E(ANGL)=163.820 | | E(DIHE)=7.337 E(IMPR)=9.992 E(VDW )=67.512 E(ELEC)=502.663 | | E(HARM)=233.515 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=1.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1265830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-33299.453 E(kin)=2770.478 temperature=101.668 | | Etotal =-36069.932 grad(E)=15.238 E(BOND)=1583.568 E(ANGL)=966.924 | | E(DIHE)=845.023 E(IMPR)=115.777 E(VDW )=3272.753 E(ELEC)=-43499.825 | | E(HARM)=614.662 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=25.177 | | 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)=-32929.167 E(kin)=2832.291 temperature=103.936 | | Etotal =-35761.459 grad(E)=14.628 E(BOND)=1713.836 E(ANGL)=921.816 | | E(DIHE)=839.180 E(IMPR)=119.864 E(VDW )=3181.719 E(ELEC)=-43236.681 | | E(HARM)=670.885 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=21.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=247.494 E(kin)=253.022 temperature=9.285 | | Etotal =363.045 grad(E)=1.960 E(BOND)=162.003 E(ANGL)=124.131 | | E(DIHE)=4.571 E(IMPR)=2.037 E(VDW )=55.037 E(ELEC)=260.138 | | E(HARM)=45.310 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=2.244 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-33539.255 E(kin)=2514.638 temperature=92.279 | | Etotal =-36053.893 grad(E)=13.741 E(BOND)=1656.557 E(ANGL)=852.180 | | E(DIHE)=827.640 E(IMPR)=109.468 E(VDW )=3182.481 E(ELEC)=-43328.555 | | E(HARM)=617.906 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=22.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=971.641 E(kin)=414.836 temperature=15.223 | | Etotal =758.849 grad(E)=2.448 E(BOND)=177.272 E(ANGL)=161.158 | | E(DIHE)=13.059 E(IMPR)=12.652 E(VDW )=61.596 E(ELEC)=410.624 | | E(HARM)=176.346 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=2.284 | | 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 1266483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-33159.194 E(kin)=2775.387 temperature=101.848 | | Etotal =-35934.582 grad(E)=13.966 E(BOND)=1642.011 E(ANGL)=837.992 | | E(DIHE)=842.856 E(IMPR)=110.425 E(VDW )=3221.828 E(ELEC)=-43254.438 | | E(HARM)=633.884 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=23.379 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-33221.138 E(kin)=2702.230 temperature=99.163 | | Etotal =-35923.368 grad(E)=14.241 E(BOND)=1699.194 E(ANGL)=889.983 | | E(DIHE)=841.615 E(IMPR)=109.814 E(VDW )=3253.036 E(ELEC)=-43381.021 | | E(HARM)=631.659 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=26.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.873 E(kin)=170.097 temperature=6.242 | | Etotal =168.199 grad(E)=1.437 E(BOND)=137.305 E(ANGL)=79.439 | | E(DIHE)=1.775 E(IMPR)=2.437 E(VDW )=9.269 E(ELEC)=64.269 | | E(HARM)=13.449 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=1.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33433.216 E(kin)=2577.169 temperature=94.574 | | Etotal =-36010.385 grad(E)=13.908 E(BOND)=1670.769 E(ANGL)=864.781 | | E(DIHE)=832.298 E(IMPR)=109.583 E(VDW )=3205.999 E(ELEC)=-43346.044 | | E(HARM)=622.491 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=23.561 | | 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 150 steps ----------------------- | E(kin)+E(total)=808.035 E(kin)=363.580 temperature=13.342 | | Etotal =630.173 grad(E)=2.177 E(BOND)=166.248 E(ANGL)=140.484 | | E(DIHE)=12.575 E(IMPR)=10.427 E(VDW )=60.533 E(ELEC)=338.225 | | E(HARM)=144.341 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=2.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1265937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33279.976 E(kin)=2713.880 temperature=99.591 | | Etotal =-35993.856 grad(E)=14.052 E(BOND)=1617.201 E(ANGL)=847.778 | | E(DIHE)=836.184 E(IMPR)=106.022 E(VDW )=3226.869 E(ELEC)=-43270.517 | | E(HARM)=614.552 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=22.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33208.793 E(kin)=2746.681 temperature=100.794 | | Etotal =-35955.474 grad(E)=14.251 E(BOND)=1660.039 E(ANGL)=884.678 | | E(DIHE)=838.908 E(IMPR)=111.707 E(VDW )=3176.728 E(ELEC)=-43298.822 | | E(HARM)=642.119 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=23.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.134 E(kin)=114.251 temperature=4.193 | | Etotal =111.243 grad(E)=0.770 E(BOND)=105.303 E(ANGL)=42.631 | | E(DIHE)=3.197 E(IMPR)=2.793 E(VDW )=31.376 E(ELEC)=67.109 | | E(HARM)=15.827 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=1.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33377.110 E(kin)=2619.547 temperature=96.129 | | Etotal =-35996.657 grad(E)=13.994 E(BOND)=1668.087 E(ANGL)=869.755 | | E(DIHE)=833.951 E(IMPR)=110.114 E(VDW )=3198.681 E(ELEC)=-43334.238 | | E(HARM)=627.398 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=23.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=706.644 E(kin)=328.319 temperature=12.048 | | Etotal =549.088 grad(E)=1.930 E(BOND)=153.370 E(ANGL)=123.816 | | E(DIHE)=11.373 E(IMPR)=9.183 E(VDW )=56.169 E(ELEC)=295.536 | | E(HARM)=125.541 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55387 -0.15163 -10.15766 velocity [A/ps] : 0.01341 0.00886 0.03094 ang. mom. [amu A/ps] : -86102.71907 46099.32885-129663.64043 kin. ener. [Kcal/mol] : 0.66404 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55387 -0.15163 -10.15766 velocity [A/ps] : -0.01585 0.02094 0.01760 ang. mom. [amu A/ps] :-311414.01853 -37599.06401-183414.96057 kin. ener. [Kcal/mol] : 0.54598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55387 -0.15163 -10.15766 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)=-31085.200 E(kin)=5523.207 temperature=202.684 | | Etotal =-36608.408 grad(E)=13.672 E(BOND)=1617.201 E(ANGL)=847.778 | | E(DIHE)=836.184 E(IMPR)=106.022 E(VDW )=3226.869 E(ELEC)=-43270.517 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=22.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1266078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-27190.523 E(kin)=5087.467 temperature=186.694 | | Etotal =-32277.991 grad(E)=22.476 E(BOND)=2819.550 E(ANGL)=1551.869 | | E(DIHE)=858.415 E(IMPR)=138.693 E(VDW )=3147.817 E(ELEC)=-42063.666 | | E(HARM)=1232.833 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=29.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28775.601 E(kin)=4808.693 temperature=176.464 | | Etotal =-33584.294 grad(E)=20.026 E(BOND)=2348.424 E(ANGL)=1378.131 | | E(DIHE)=844.791 E(IMPR)=121.805 E(VDW )=3242.198 E(ELEC)=-42627.987 | | E(HARM)=1071.889 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=28.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1279.195 E(kin)=349.350 temperature=12.820 | | Etotal =1095.618 grad(E)=1.817 E(BOND)=201.207 E(ANGL)=179.927 | | E(DIHE)=7.075 E(IMPR)=10.522 E(VDW )=99.106 E(ELEC)=489.411 | | E(HARM)=420.762 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=4.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1266053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-27576.735 E(kin)=5577.424 temperature=204.673 | | Etotal =-33154.159 grad(E)=21.942 E(BOND)=2448.519 E(ANGL)=1565.257 | | E(DIHE)=864.019 E(IMPR)=136.800 E(VDW )=3367.906 E(ELEC)=-42736.310 | | E(HARM)=1164.147 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=26.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27253.187 E(kin)=5529.255 temperature=202.906 | | Etotal =-32782.443 grad(E)=21.627 E(BOND)=2559.493 E(ANGL)=1527.220 | | E(DIHE)=865.729 E(IMPR)=140.409 E(VDW )=3285.348 E(ELEC)=-42400.334 | | E(HARM)=1199.194 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=31.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.398 E(kin)=204.450 temperature=7.503 | | Etotal =293.507 grad(E)=1.075 E(BOND)=164.850 E(ANGL)=107.387 | | E(DIHE)=3.822 E(IMPR)=4.332 E(VDW )=63.823 E(ELEC)=255.707 | | E(HARM)=19.776 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28014.394 E(kin)=5168.974 temperature=189.685 | | Etotal =-33183.368 grad(E)=20.827 E(BOND)=2453.958 E(ANGL)=1452.676 | | E(DIHE)=855.260 E(IMPR)=131.107 E(VDW )=3263.773 E(ELEC)=-42514.160 | | E(HARM)=1135.541 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=29.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1188.840 E(kin)=460.136 temperature=16.886 | | Etotal =896.663 grad(E)=1.694 E(BOND)=212.055 E(ANGL)=165.861 | | E(DIHE)=11.914 E(IMPR)=12.299 E(VDW )=86.100 E(ELEC)=406.707 | | E(HARM)=304.577 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1265653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-27408.412 E(kin)=5336.105 temperature=195.818 | | Etotal =-32744.517 grad(E)=21.705 E(BOND)=2499.705 E(ANGL)=1505.619 | | E(DIHE)=860.048 E(IMPR)=129.711 E(VDW )=3296.009 E(ELEC)=-42308.927 | | E(HARM)=1236.575 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=27.552 | | 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)=-27531.764 E(kin)=5414.318 temperature=198.688 | | Etotal =-32946.082 grad(E)=21.370 E(BOND)=2522.774 E(ANGL)=1492.858 | | E(DIHE)=864.083 E(IMPR)=129.839 E(VDW )=3301.306 E(ELEC)=-42518.883 | | E(HARM)=1222.853 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=28.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.433 E(kin)=150.039 temperature=5.506 | | Etotal =170.091 grad(E)=0.900 E(BOND)=155.970 E(ANGL)=85.032 | | E(DIHE)=2.998 E(IMPR)=2.719 E(VDW )=22.674 E(ELEC)=114.774 | | E(HARM)=29.575 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27853.517 E(kin)=5250.755 temperature=192.686 | | Etotal =-33104.273 grad(E)=21.008 E(BOND)=2476.897 E(ANGL)=1466.070 | | E(DIHE)=858.201 E(IMPR)=130.684 E(VDW )=3276.284 E(ELEC)=-42515.734 | | E(HARM)=1164.645 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=29.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=997.967 E(kin)=402.530 temperature=14.772 | | Etotal =747.100 grad(E)=1.500 E(BOND)=197.837 E(ANGL)=145.289 | | E(DIHE)=10.720 E(IMPR)=10.182 E(VDW )=73.665 E(ELEC)=338.630 | | E(HARM)=252.647 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=3.837 | | 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 1266118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27647.665 E(kin)=5750.825 temperature=211.037 | | Etotal =-33398.490 grad(E)=19.903 E(BOND)=2308.889 E(ANGL)=1381.917 | | E(DIHE)=845.252 E(IMPR)=131.425 E(VDW )=3323.440 E(ELEC)=-42587.566 | | E(HARM)=1159.330 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=28.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27469.422 E(kin)=5500.227 temperature=201.841 | | Etotal =-32969.649 grad(E)=21.392 E(BOND)=2506.653 E(ANGL)=1502.276 | | E(DIHE)=854.205 E(IMPR)=136.136 E(VDW )=3310.680 E(ELEC)=-42519.693 | | E(HARM)=1198.775 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=31.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.046 E(kin)=127.190 temperature=4.667 | | Etotal =163.015 grad(E)=0.790 E(BOND)=135.464 E(ANGL)=67.654 | | E(DIHE)=3.865 E(IMPR)=4.793 E(VDW )=20.627 E(ELEC)=118.773 | | E(HARM)=16.782 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=1.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27757.494 E(kin)=5313.123 temperature=194.974 | | Etotal =-33070.617 grad(E)=21.104 E(BOND)=2484.336 E(ANGL)=1475.122 | | E(DIHE)=857.202 E(IMPR)=132.047 E(VDW )=3284.883 E(ELEC)=-42516.724 | | E(HARM)=1173.178 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=29.806 | | 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 200 steps ----------------------- | E(kin)+E(total)=880.987 E(kin)=370.454 temperature=13.594 | | Etotal =654.722 grad(E)=1.368 E(BOND)=184.684 E(ANGL)=131.231 | | E(DIHE)=9.640 E(IMPR)=9.437 E(VDW )=66.318 E(ELEC)=299.219 | | E(HARM)=219.458 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=3.460 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.55221 -0.15295 -10.15649 velocity [A/ps] : -0.01804 -0.00619 -0.00272 ang. mom. [amu A/ps] : 102218.98076 29879.06663 23181.14113 kin. ener. [Kcal/mol] : 0.20266 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55221 -0.15295 -10.15649 velocity [A/ps] : -0.01073 0.00389 -0.02282 ang. mom. [amu A/ps] :-208087.08900 76993.49929-209544.78347 kin. ener. [Kcal/mol] : 0.35551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55221 -0.15295 -10.15649 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)=-26403.486 E(kin)=8154.334 temperature=299.238 | | Etotal =-34557.820 grad(E)=19.453 E(BOND)=2308.889 E(ANGL)=1381.917 | | E(DIHE)=845.252 E(IMPR)=131.425 E(VDW )=3323.440 E(ELEC)=-42587.566 | | E(HARM)=0.000 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=28.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1265886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21277.317 E(kin)=7716.272 temperature=283.162 | | Etotal =-28993.589 grad(E)=27.754 E(BOND)=3616.120 E(ANGL)=2218.152 | | E(DIHE)=864.512 E(IMPR)=156.447 E(VDW )=3142.322 E(ELEC)=-40998.035 | | E(HARM)=1951.893 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=42.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23427.186 E(kin)=7329.668 temperature=268.975 | | Etotal =-30756.854 grad(E)=25.135 E(BOND)=3121.543 E(ANGL)=1957.493 | | E(DIHE)=856.983 E(IMPR)=144.294 E(VDW )=3347.353 E(ELEC)=-41829.431 | | E(HARM)=1594.422 E(CDIH)=12.681 E(NCS )=0.000 E(NOE )=37.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1670.141 E(kin)=404.758 temperature=14.853 | | Etotal =1452.314 grad(E)=1.728 E(BOND)=244.270 E(ANGL)=207.936 | | E(DIHE)=4.506 E(IMPR)=8.605 E(VDW )=161.159 E(ELEC)=608.848 | | E(HARM)=642.818 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=3.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1265388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1264608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1264242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21741.533 E(kin)=8262.976 temperature=303.225 | | Etotal =-30004.509 grad(E)=27.294 E(BOND)=3345.039 E(ANGL)=2268.548 | | E(DIHE)=861.800 E(IMPR)=154.893 E(VDW )=3470.737 E(ELEC)=-41868.864 | | E(HARM)=1721.595 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=34.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21353.442 E(kin)=8267.980 temperature=303.408 | | Etotal =-29621.421 grad(E)=26.891 E(BOND)=3398.151 E(ANGL)=2156.102 | | E(DIHE)=863.561 E(IMPR)=157.272 E(VDW )=3304.002 E(ELEC)=-41345.562 | | E(HARM)=1795.161 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=38.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.946 E(kin)=220.391 temperature=8.088 | | Etotal =339.022 grad(E)=0.991 E(BOND)=175.646 E(ANGL)=118.812 | | E(DIHE)=1.520 E(IMPR)=3.576 E(VDW )=99.164 E(ELEC)=297.393 | | E(HARM)=54.705 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=3.670 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22390.314 E(kin)=7798.824 temperature=286.192 | | Etotal =-30189.138 grad(E)=26.013 E(BOND)=3259.847 E(ANGL)=2056.797 | | E(DIHE)=860.272 E(IMPR)=150.783 E(VDW )=3325.678 E(ELEC)=-41587.497 | | E(HARM)=1694.792 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1579.164 E(kin)=571.234 temperature=20.962 | | Etotal =1197.655 grad(E)=1.660 E(BOND)=253.748 E(ANGL)=196.312 | | E(DIHE)=4.703 E(IMPR)=9.248 E(VDW )=135.546 E(ELEC)=536.751 | | E(HARM)=467.095 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=3.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1264528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21563.783 E(kin)=8007.153 temperature=293.837 | | Etotal =-29570.936 grad(E)=26.871 E(BOND)=3428.769 E(ANGL)=2168.816 | | E(DIHE)=871.500 E(IMPR)=160.823 E(VDW )=3407.347 E(ELEC)=-41515.584 | | E(HARM)=1861.402 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=33.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21746.685 E(kin)=8136.417 temperature=298.580 | | Etotal =-29883.102 grad(E)=26.539 E(BOND)=3359.953 E(ANGL)=2120.920 | | E(DIHE)=865.237 E(IMPR)=154.527 E(VDW )=3372.333 E(ELEC)=-41605.344 | | E(HARM)=1800.993 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=35.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.541 E(kin)=169.773 temperature=6.230 | | Etotal =206.778 grad(E)=0.869 E(BOND)=157.199 E(ANGL)=101.679 | | E(DIHE)=3.121 E(IMPR)=3.502 E(VDW )=38.372 E(ELEC)=109.027 | | E(HARM)=51.908 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22175.771 E(kin)=7911.355 temperature=290.321 | | Etotal =-30087.126 grad(E)=26.189 E(BOND)=3293.216 E(ANGL)=2078.171 | | E(DIHE)=861.927 E(IMPR)=152.031 E(VDW )=3341.229 E(ELEC)=-41593.446 | | E(HARM)=1730.192 E(CDIH)=12.351 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 150 steps ----------------------- | E(kin)+E(total)=1325.653 E(kin)=502.467 temperature=18.439 | | Etotal =995.649 grad(E)=1.466 E(BOND)=231.061 E(ANGL)=173.355 | | E(DIHE)=4.845 E(IMPR)=8.014 E(VDW )=114.991 E(ELEC)=442.833 | | E(HARM)=385.819 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1266277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21865.247 E(kin)=8583.222 temperature=314.977 | | Etotal =-30448.468 grad(E)=25.034 E(BOND)=3125.757 E(ANGL)=1970.951 | | E(DIHE)=870.403 E(IMPR)=157.119 E(VDW )=3344.857 E(ELEC)=-41689.792 | | E(HARM)=1722.838 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=30.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21638.669 E(kin)=8239.333 temperature=302.357 | | Etotal =-29878.002 grad(E)=26.600 E(BOND)=3361.130 E(ANGL)=2111.338 | | E(DIHE)=870.492 E(IMPR)=159.053 E(VDW )=3399.416 E(ELEC)=-41631.675 | | E(HARM)=1802.455 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=36.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.642 E(kin)=155.973 temperature=5.724 | | Etotal =211.126 grad(E)=0.824 E(BOND)=156.858 E(ANGL)=85.099 | | E(DIHE)=3.216 E(IMPR)=5.371 E(VDW )=21.632 E(ELEC)=140.929 | | E(HARM)=29.834 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22041.495 E(kin)=7993.349 temperature=293.330 | | Etotal =-30034.845 grad(E)=26.292 E(BOND)=3310.194 E(ANGL)=2086.463 | | E(DIHE)=864.068 E(IMPR)=153.787 E(VDW )=3355.776 E(ELEC)=-41603.003 | | E(HARM)=1748.258 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=37.034 | | 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 200 steps ----------------------- | E(kin)+E(total)=1172.723 E(kin)=464.334 temperature=17.040 | | Etotal =873.402 grad(E)=1.347 E(BOND)=216.928 E(ANGL)=156.703 | | E(DIHE)=5.826 E(IMPR)=8.039 E(VDW )=103.291 E(ELEC)=390.276 | | E(HARM)=335.922 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=4.358 | | 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] : 4.55038 -0.15180 -10.15692 velocity [A/ps] : -0.01371 -0.00713 0.01585 ang. mom. [amu A/ps] : 275498.75100 -1368.81986 318910.71189 kin. ener. [Kcal/mol] : 0.26768 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.55038 -0.15180 -10.15692 velocity [A/ps] : 0.01015 -0.01542 0.00979 ang. mom. [amu A/ps] : 63769.80566 -41646.73842 273628.31761 kin. ener. [Kcal/mol] : 0.23851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.55038 -0.15180 -10.15692 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)=-21321.805 E(kin)=10849.501 temperature=398.142 | | Etotal =-32171.306 grad(E)=24.569 E(BOND)=3125.757 E(ANGL)=1970.951 | | E(DIHE)=870.403 E(IMPR)=157.119 E(VDW )=3344.857 E(ELEC)=-41689.792 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=30.662 | | 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 1264901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1264019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15272.687 E(kin)=10525.192 temperature=386.241 | | Etotal =-25797.879 grad(E)=31.784 E(BOND)=4558.988 E(ANGL)=2828.979 | | E(DIHE)=899.038 E(IMPR)=197.554 E(VDW )=3033.821 E(ELEC)=-40028.743 | | E(HARM)=2655.764 E(CDIH)=21.728 E(NCS )=0.000 E(NOE )=34.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17887.471 E(kin)=9902.930 temperature=363.406 | | Etotal =-27790.401 grad(E)=29.378 E(BOND)=3904.211 E(ANGL)=2543.703 | | E(DIHE)=883.567 E(IMPR)=174.443 E(VDW )=3275.360 E(ELEC)=-40799.697 | | E(HARM)=2171.170 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=41.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2025.980 E(kin)=460.818 temperature=16.911 | | Etotal =1809.838 grad(E)=1.646 E(BOND)=279.848 E(ANGL)=248.655 | | E(DIHE)=8.436 E(IMPR)=19.346 E(VDW )=184.040 E(ELEC)=656.075 | | E(HARM)=909.782 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=4.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1263375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15875.184 E(kin)=10983.912 temperature=403.074 | | Etotal =-26859.096 grad(E)=31.518 E(BOND)=4276.354 E(ANGL)=2861.997 | | E(DIHE)=889.967 E(IMPR)=174.024 E(VDW )=3455.077 E(ELEC)=-40895.840 | | E(HARM)=2317.861 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=42.106 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15405.629 E(kin)=11013.020 temperature=404.142 | | Etotal =-26418.649 grad(E)=31.220 E(BOND)=4267.133 E(ANGL)=2786.976 | | E(DIHE)=897.530 E(IMPR)=186.200 E(VDW )=3242.939 E(ELEC)=-40221.031 | | E(HARM)=2364.645 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=40.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.057 E(kin)=174.636 temperature=6.409 | | Etotal =340.936 grad(E)=0.677 E(BOND)=191.059 E(ANGL)=96.078 | | E(DIHE)=3.590 E(IMPR)=6.671 E(VDW )=123.791 E(ELEC)=350.534 | | E(HARM)=87.148 E(CDIH)=3.796 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16646.550 E(kin)=10457.975 temperature=383.774 | | Etotal =-27104.525 grad(E)=30.299 E(BOND)=4085.672 E(ANGL)=2665.339 | | E(DIHE)=890.548 E(IMPR)=180.322 E(VDW )=3259.150 E(ELEC)=-40510.364 | | E(HARM)=2267.907 E(CDIH)=15.854 E(NCS )=0.000 E(NOE )=41.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1902.766 E(kin)=655.363 temperature=24.050 | | Etotal =1471.836 grad(E)=1.560 E(BOND)=300.562 E(ANGL)=224.334 | | E(DIHE)=9.527 E(IMPR)=15.619 E(VDW )=157.671 E(ELEC)=600.306 | | E(HARM)=653.458 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1264374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15815.310 E(kin)=10704.797 temperature=392.832 | | Etotal =-26520.107 grad(E)=31.421 E(BOND)=4198.252 E(ANGL)=2869.031 | | E(DIHE)=886.046 E(IMPR)=176.184 E(VDW )=3347.436 E(ELEC)=-40466.867 | | E(HARM)=2407.376 E(CDIH)=22.030 E(NCS )=0.000 E(NOE )=40.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15907.727 E(kin)=10881.556 temperature=399.318 | | Etotal =-26789.283 grad(E)=30.852 E(BOND)=4187.136 E(ANGL)=2738.560 | | E(DIHE)=883.871 E(IMPR)=172.799 E(VDW )=3403.288 E(ELEC)=-40605.103 | | E(HARM)=2370.977 E(CDIH)=17.958 E(NCS )=0.000 E(NOE )=41.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.914 E(kin)=146.538 temperature=5.377 | | Etotal =158.008 grad(E)=0.661 E(BOND)=173.167 E(ANGL)=91.586 | | E(DIHE)=3.327 E(IMPR)=5.711 E(VDW )=28.434 E(ELEC)=129.897 | | E(HARM)=23.137 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=5.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16400.276 E(kin)=10599.169 temperature=388.955 | | Etotal =-26999.444 grad(E)=30.484 E(BOND)=4119.493 E(ANGL)=2689.746 | | E(DIHE)=888.322 E(IMPR)=177.814 E(VDW )=3307.196 E(ELEC)=-40541.943 | | E(HARM)=2302.264 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=41.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1592.403 E(kin)=577.376 temperature=21.188 | | Etotal =1214.334 grad(E)=1.355 E(BOND)=269.274 E(ANGL)=193.747 | | E(DIHE)=8.609 E(IMPR)=13.641 E(VDW )=146.492 E(ELEC)=497.859 | | E(HARM)=535.920 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=4.403 | | 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 1264833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1264349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16001.711 E(kin)=11320.727 temperature=415.434 | | Etotal =-27322.437 grad(E)=29.574 E(BOND)=3914.290 E(ANGL)=2662.990 | | E(DIHE)=879.706 E(IMPR)=172.711 E(VDW )=3381.445 E(ELEC)=-40613.219 | | E(HARM)=2221.352 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=38.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15842.899 E(kin)=10943.972 temperature=401.608 | | Etotal =-26786.871 grad(E)=30.846 E(BOND)=4186.225 E(ANGL)=2755.065 | | E(DIHE)=879.760 E(IMPR)=180.407 E(VDW )=3309.536 E(ELEC)=-40535.087 | | E(HARM)=2378.185 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=40.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.372 E(kin)=130.258 temperature=4.780 | | Etotal =157.528 grad(E)=0.550 E(BOND)=190.394 E(ANGL)=83.860 | | E(DIHE)=3.152 E(IMPR)=3.407 E(VDW )=31.674 E(ELEC)=137.208 | | E(HARM)=55.585 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16260.932 E(kin)=10685.369 temperature=392.119 | | Etotal =-26946.301 grad(E)=30.574 E(BOND)=4136.176 E(ANGL)=2706.076 | | E(DIHE)=886.182 E(IMPR)=178.462 E(VDW )=3307.781 E(ELEC)=-40540.229 | | E(HARM)=2321.244 E(CDIH)=17.164 E(NCS )=0.000 E(NOE )=40.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1400.295 E(kin)=525.886 temperature=19.298 | | Etotal =1058.599 grad(E)=1.215 E(BOND)=253.532 E(ANGL)=175.247 | | E(DIHE)=8.474 E(IMPR)=11.988 E(VDW )=127.854 E(ELEC)=436.593 | | E(HARM)=466.113 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=4.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54798 -0.14807 -10.15416 velocity [A/ps] : -0.03436 0.00924 -0.01513 ang. mom. [amu A/ps] : 20487.07826 28033.44923-163363.64173 kin. ener. [Kcal/mol] : 0.81682 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54798 -0.14807 -10.15416 velocity [A/ps] : -0.01109 -0.00041 -0.00711 ang. mom. [amu A/ps] : 25929.07148-266850.03506 432456.91593 kin. ener. [Kcal/mol] : 0.09490 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54798 -0.14807 -10.15416 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)=-15829.257 E(kin)=13714.532 temperature=503.279 | | Etotal =-29543.789 grad(E)=29.045 E(BOND)=3914.290 E(ANGL)=2662.990 | | E(DIHE)=879.706 E(IMPR)=172.711 E(VDW )=3381.445 E(ELEC)=-40613.219 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=38.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1263186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9366.840 E(kin)=13290.286 temperature=487.711 | | Etotal =-22657.126 grad(E)=35.296 E(BOND)=5252.393 E(ANGL)=3440.951 | | E(DIHE)=899.896 E(IMPR)=198.587 E(VDW )=2960.716 E(ELEC)=-38818.223 | | E(HARM)=3330.187 E(CDIH)=25.460 E(NCS )=0.000 E(NOE )=52.907 | | 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)=-12256.726 E(kin)=12556.522 temperature=460.784 | | Etotal =-24813.248 grad(E)=33.421 E(BOND)=4727.525 E(ANGL)=3176.787 | | E(DIHE)=889.910 E(IMPR)=185.374 E(VDW )=3302.545 E(ELEC)=-39735.662 | | E(HARM)=2572.913 E(CDIH)=19.599 E(NCS )=0.000 E(NOE )=47.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2182.050 E(kin)=490.860 temperature=18.013 | | Etotal =2000.446 grad(E)=1.601 E(BOND)=307.663 E(ANGL)=238.859 | | E(DIHE)=6.953 E(IMPR)=8.845 E(VDW )=229.020 E(ELEC)=645.265 | | E(HARM)=1101.383 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=6.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1261230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9755.455 E(kin)=13674.259 temperature=501.801 | | Etotal =-23429.714 grad(E)=35.685 E(BOND)=5092.677 E(ANGL)=3526.362 | | E(DIHE)=912.194 E(IMPR)=202.770 E(VDW )=3408.330 E(ELEC)=-39468.662 | | E(HARM)=2826.785 E(CDIH)=24.357 E(NCS )=0.000 E(NOE )=45.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9380.463 E(kin)=13703.170 temperature=502.862 | | Etotal =-23083.632 grad(E)=35.362 E(BOND)=5122.783 E(ANGL)=3490.741 | | E(DIHE)=907.072 E(IMPR)=207.376 E(VDW )=3145.951 E(ELEC)=-38942.237 | | E(HARM)=2912.630 E(CDIH)=20.455 E(NCS )=0.000 E(NOE )=51.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.817 E(kin)=193.442 temperature=7.099 | | Etotal =310.076 grad(E)=0.651 E(BOND)=167.530 E(ANGL)=121.705 | | E(DIHE)=5.760 E(IMPR)=8.900 E(VDW )=138.872 E(ELEC)=261.062 | | E(HARM)=161.134 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=9.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10818.594 E(kin)=13129.846 temperature=481.823 | | Etotal =-23948.440 grad(E)=34.392 E(BOND)=4925.154 E(ANGL)=3333.764 | | E(DIHE)=898.491 E(IMPR)=196.375 E(VDW )=3224.248 E(ELEC)=-39338.950 | | E(HARM)=2742.772 E(CDIH)=20.027 E(NCS )=0.000 E(NOE )=49.679 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2113.826 E(kin)=684.019 temperature=25.101 | | Etotal =1672.381 grad(E)=1.561 E(BOND)=316.889 E(ANGL)=246.119 | | E(DIHE)=10.696 E(IMPR)=14.133 E(VDW )=204.935 E(ELEC)=632.172 | | E(HARM)=805.206 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=8.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9823.564 E(kin)=13518.416 temperature=496.082 | | Etotal =-23341.980 grad(E)=35.247 E(BOND)=5005.172 E(ANGL)=3386.437 | | E(DIHE)=918.729 E(IMPR)=208.717 E(VDW )=3311.949 E(ELEC)=-39127.146 | | E(HARM)=2882.599 E(CDIH)=18.800 E(NCS )=0.000 E(NOE )=52.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9897.080 E(kin)=13629.819 temperature=500.170 | | Etotal =-23526.899 grad(E)=35.007 E(BOND)=5048.236 E(ANGL)=3366.750 | | E(DIHE)=912.557 E(IMPR)=198.740 E(VDW )=3355.679 E(ELEC)=-39346.973 | | E(HARM)=2868.346 E(CDIH)=21.178 E(NCS )=0.000 E(NOE )=48.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.151 E(kin)=158.887 temperature=5.831 | | Etotal =160.064 grad(E)=0.609 E(BOND)=140.437 E(ANGL)=101.641 | | E(DIHE)=4.491 E(IMPR)=8.654 E(VDW )=41.212 E(ELEC)=91.495 | | E(HARM)=34.805 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10511.423 E(kin)=13296.504 temperature=487.939 | | Etotal =-23807.926 grad(E)=34.597 E(BOND)=4966.181 E(ANGL)=3344.759 | | E(DIHE)=903.180 E(IMPR)=197.163 E(VDW )=3268.059 E(ELEC)=-39341.624 | | E(HARM)=2784.630 E(CDIH)=20.411 E(NCS )=0.000 E(NOE )=49.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1780.057 E(kin)=613.095 temperature=22.499 | | Etotal =1382.968 grad(E)=1.353 E(BOND)=277.284 E(ANGL)=209.925 | | E(DIHE)=11.267 E(IMPR)=12.624 E(VDW )=180.010 E(ELEC)=518.876 | | E(HARM)=660.413 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=7.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1263456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9928.636 E(kin)=14133.875 temperature=518.668 | | Etotal =-24062.511 grad(E)=33.903 E(BOND)=4823.524 E(ANGL)=3216.859 | | E(DIHE)=898.322 E(IMPR)=190.700 E(VDW )=3294.961 E(ELEC)=-39264.141 | | E(HARM)=2699.854 E(CDIH)=24.762 E(NCS )=0.000 E(NOE )=52.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9751.345 E(kin)=13656.074 temperature=501.134 | | Etotal =-23407.419 grad(E)=35.069 E(BOND)=5052.400 E(ANGL)=3408.641 | | E(DIHE)=905.342 E(IMPR)=207.434 E(VDW )=3307.396 E(ELEC)=-39262.752 | | E(HARM)=2900.030 E(CDIH)=20.616 E(NCS )=0.000 E(NOE )=53.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.306 E(kin)=163.038 temperature=5.983 | | Etotal =192.426 grad(E)=0.615 E(BOND)=158.281 E(ANGL)=107.814 | | E(DIHE)=7.824 E(IMPR)=6.816 E(VDW )=19.565 E(ELEC)=112.748 | | E(HARM)=64.084 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10321.403 E(kin)=13386.396 temperature=491.238 | | Etotal =-23707.799 grad(E)=34.715 E(BOND)=4987.736 E(ANGL)=3360.730 | | E(DIHE)=903.720 E(IMPR)=199.731 E(VDW )=3277.893 E(ELEC)=-39321.906 | | E(HARM)=2813.480 E(CDIH)=20.462 E(NCS )=0.000 E(NOE )=50.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1576.634 E(kin)=559.287 temperature=20.524 | | Etotal =1213.995 grad(E)=1.229 E(BOND)=255.581 E(ANGL)=191.631 | | E(DIHE)=10.554 E(IMPR)=12.285 E(VDW )=157.126 E(ELEC)=454.168 | | E(HARM)=575.007 E(CDIH)=5.057 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.01864 0.00540 0.00849 ang. mom. [amu A/ps] : 79918.11029 46755.09178-191528.83050 kin. ener. [Kcal/mol] : 0.24518 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.02506 -0.00970 -0.02104 ang. mom. [amu A/ps] : -91387.10048 388507.30374-229291.83578 kin. ener. [Kcal/mol] : 0.63606 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1262813 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)=-11497.590 E(kin)=13468.131 temperature=494.237 | | Etotal =-24965.721 grad(E)=33.453 E(BOND)=4823.524 E(ANGL)=3216.859 | | E(DIHE)=2694.967 E(IMPR)=190.700 E(VDW )=3294.961 E(ELEC)=-39264.141 | | E(HARM)=0.000 E(CDIH)=24.762 E(NCS )=0.000 E(NOE )=52.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1257786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9341.594 E(kin)=13449.379 temperature=493.549 | | Etotal =-22790.972 grad(E)=34.542 E(BOND)=4894.148 E(ANGL)=3633.357 | | E(DIHE)=2481.371 E(IMPR)=259.923 E(VDW )=2621.727 E(ELEC)=-36769.526 | | E(HARM)=0.000 E(CDIH)=23.273 E(NCS )=0.000 E(NOE )=64.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10358.931 E(kin)=13357.040 temperature=490.160 | | Etotal =-23715.971 grad(E)=34.025 E(BOND)=4946.271 E(ANGL)=3461.483 | | E(DIHE)=2541.927 E(IMPR)=225.782 E(VDW )=3247.763 E(ELEC)=-38224.792 | | E(HARM)=0.000 E(CDIH)=25.146 E(NCS )=0.000 E(NOE )=60.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=708.137 E(kin)=154.676 temperature=5.676 | | Etotal =696.772 grad(E)=0.457 E(BOND)=136.116 E(ANGL)=122.578 | | E(DIHE)=49.879 E(IMPR)=15.973 E(VDW )=290.372 E(ELEC)=787.681 | | E(HARM)=0.000 E(CDIH)=4.289 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 | ------------------------------------------------------------------------------- NBONDS: found 1255401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7923.646 E(kin)=13693.121 temperature=502.493 | | Etotal =-21616.767 grad(E)=35.216 E(BOND)=5050.239 E(ANGL)=3771.436 | | E(DIHE)=2534.520 E(IMPR)=269.508 E(VDW )=1530.477 E(ELEC)=-34856.760 | | E(HARM)=0.000 E(CDIH)=26.018 E(NCS )=0.000 E(NOE )=57.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8512.988 E(kin)=13460.973 temperature=493.974 | | Etotal =-21973.961 grad(E)=35.073 E(BOND)=5091.364 E(ANGL)=3748.448 | | E(DIHE)=2517.557 E(IMPR)=262.891 E(VDW )=2042.689 E(ELEC)=-35720.837 | | E(HARM)=0.000 E(CDIH)=24.864 E(NCS )=0.000 E(NOE )=59.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=451.066 E(kin)=135.302 temperature=4.965 | | Etotal =420.672 grad(E)=0.340 E(BOND)=125.886 E(ANGL)=79.041 | | E(DIHE)=14.345 E(IMPR)=7.022 E(VDW )=279.739 E(ELEC)=558.260 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9435.960 E(kin)=13409.007 temperature=492.067 | | Etotal =-22844.966 grad(E)=34.549 E(BOND)=5018.818 E(ANGL)=3604.965 | | E(DIHE)=2529.742 E(IMPR)=244.337 E(VDW )=2645.226 E(ELEC)=-36972.814 | | E(HARM)=0.000 E(CDIH)=25.005 E(NCS )=0.000 E(NOE )=59.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1097.422 E(kin)=154.325 temperature=5.663 | | Etotal =1043.972 grad(E)=0.661 E(BOND)=149.835 E(ANGL)=176.702 | | E(DIHE)=38.669 E(IMPR)=22.282 E(VDW )=666.585 E(ELEC)=1426.007 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=4.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7376.135 E(kin)=13629.217 temperature=500.148 | | Etotal =-21005.352 grad(E)=35.625 E(BOND)=5029.584 E(ANGL)=4072.328 | | E(DIHE)=2574.778 E(IMPR)=291.047 E(VDW )=1163.602 E(ELEC)=-34215.211 | | E(HARM)=0.000 E(CDIH)=30.736 E(NCS )=0.000 E(NOE )=47.784 | | 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)=-7667.747 E(kin)=13556.470 temperature=497.479 | | Etotal =-21224.217 grad(E)=35.531 E(BOND)=5142.915 E(ANGL)=3887.271 | | E(DIHE)=2553.755 E(IMPR)=281.785 E(VDW )=1321.970 E(ELEC)=-34494.318 | | E(HARM)=0.000 E(CDIH)=25.245 E(NCS )=0.000 E(NOE )=57.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.871 E(kin)=100.346 temperature=3.682 | | Etotal =199.395 grad(E)=0.200 E(BOND)=110.498 E(ANGL)=84.675 | | E(DIHE)=13.610 E(IMPR)=11.037 E(VDW )=99.702 E(ELEC)=209.666 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=13.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8846.555 E(kin)=13458.161 temperature=493.871 | | Etotal =-22304.716 grad(E)=34.876 E(BOND)=5060.183 E(ANGL)=3699.067 | | E(DIHE)=2537.746 E(IMPR)=256.819 E(VDW )=2204.141 E(ELEC)=-36146.649 | | E(HARM)=0.000 E(CDIH)=25.085 E(NCS )=0.000 E(NOE )=58.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1228.005 E(kin)=155.133 temperature=5.693 | | Etotal =1150.468 grad(E)=0.720 E(BOND)=149.864 E(ANGL)=202.277 | | E(DIHE)=34.449 E(IMPR)=26.139 E(VDW )=829.849 E(ELEC)=1653.909 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=8.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1220265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7142.633 E(kin)=13535.167 temperature=496.697 | | Etotal =-20677.800 grad(E)=35.787 E(BOND)=5227.000 E(ANGL)=4009.513 | | E(DIHE)=2533.745 E(IMPR)=281.806 E(VDW )=1292.802 E(ELEC)=-34114.511 | | E(HARM)=0.000 E(CDIH)=26.949 E(NCS )=0.000 E(NOE )=64.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7253.366 E(kin)=13596.075 temperature=498.932 | | Etotal =-20849.440 grad(E)=35.774 E(BOND)=5188.195 E(ANGL)=3974.931 | | E(DIHE)=2541.398 E(IMPR)=288.901 E(VDW )=1206.923 E(ELEC)=-34135.417 | | E(HARM)=0.000 E(CDIH)=29.145 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.811 E(kin)=118.281 temperature=4.341 | | Etotal =121.403 grad(E)=0.235 E(BOND)=115.923 E(ANGL)=43.421 | | E(DIHE)=18.314 E(IMPR)=5.769 E(VDW )=29.947 E(ELEC)=81.186 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8448.258 E(kin)=13492.639 temperature=495.136 | | Etotal =-21940.897 grad(E)=35.101 E(BOND)=5092.186 E(ANGL)=3768.033 | | E(DIHE)=2538.659 E(IMPR)=264.840 E(VDW )=1954.836 E(ELEC)=-35643.841 | | E(HARM)=0.000 E(CDIH)=26.100 E(NCS )=0.000 E(NOE )=58.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1267.973 E(kin)=158.472 temperature=5.815 | | Etotal =1180.449 grad(E)=0.744 E(BOND)=152.566 E(ANGL)=213.137 | | E(DIHE)=31.248 E(IMPR)=26.716 E(VDW )=838.552 E(ELEC)=1676.800 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=8.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1206087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6999.499 E(kin)=13697.942 temperature=502.670 | | Etotal =-20697.441 grad(E)=35.448 E(BOND)=5254.637 E(ANGL)=3911.283 | | E(DIHE)=2509.770 E(IMPR)=281.323 E(VDW )=1267.329 E(ELEC)=-34016.555 | | E(HARM)=0.000 E(CDIH)=25.404 E(NCS )=0.000 E(NOE )=69.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7080.160 E(kin)=13608.202 temperature=499.377 | | Etotal =-20688.362 grad(E)=35.857 E(BOND)=5208.980 E(ANGL)=3963.664 | | E(DIHE)=2516.675 E(IMPR)=289.608 E(VDW )=1225.692 E(ELEC)=-33977.381 | | E(HARM)=0.000 E(CDIH)=26.756 E(NCS )=0.000 E(NOE )=57.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.990 E(kin)=98.795 temperature=3.625 | | Etotal =102.118 grad(E)=0.238 E(BOND)=96.678 E(ANGL)=49.566 | | E(DIHE)=11.032 E(IMPR)=3.163 E(VDW )=55.213 E(ELEC)=96.119 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=4.914 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-8174.638 E(kin)=13515.752 temperature=495.985 | | Etotal =-21690.390 grad(E)=35.252 E(BOND)=5115.545 E(ANGL)=3807.159 | | E(DIHE)=2534.262 E(IMPR)=269.793 E(VDW )=1809.007 E(ELEC)=-35310.549 | | E(HARM)=0.000 E(CDIH)=26.231 E(NCS )=0.000 E(NOE )=58.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1259.356 E(kin)=155.498 temperature=5.706 | | Etotal =1169.560 grad(E)=0.739 E(BOND)=150.576 E(ANGL)=207.260 | | E(DIHE)=29.712 E(IMPR)=25.906 E(VDW )=805.115 E(ELEC)=1641.800 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=7.837 | | 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 1191710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6984.936 E(kin)=13599.465 temperature=499.057 | | Etotal =-20584.401 grad(E)=35.812 E(BOND)=5251.484 E(ANGL)=3984.691 | | E(DIHE)=2488.994 E(IMPR)=306.997 E(VDW )=1123.583 E(ELEC)=-33852.363 | | E(HARM)=0.000 E(CDIH)=24.367 E(NCS )=0.000 E(NOE )=87.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6927.234 E(kin)=13623.743 temperature=499.947 | | Etotal =-20550.977 grad(E)=35.911 E(BOND)=5221.144 E(ANGL)=3949.058 | | E(DIHE)=2515.838 E(IMPR)=295.395 E(VDW )=1234.556 E(ELEC)=-33861.748 | | E(HARM)=0.000 E(CDIH)=32.733 E(NCS )=0.000 E(NOE )=62.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.800 E(kin)=98.248 temperature=3.605 | | Etotal =99.070 grad(E)=0.280 E(BOND)=74.446 E(ANGL)=59.920 | | E(DIHE)=13.385 E(IMPR)=10.336 E(VDW )=56.720 E(ELEC)=72.854 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=8.761 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-7966.738 E(kin)=13533.750 temperature=496.645 | | Etotal =-21500.488 grad(E)=35.362 E(BOND)=5133.145 E(ANGL)=3830.809 | | E(DIHE)=2531.192 E(IMPR)=274.060 E(VDW )=1713.266 E(ELEC)=-35069.082 | | E(HARM)=0.000 E(CDIH)=27.315 E(NCS )=0.000 E(NOE )=58.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1240.172 E(kin)=152.899 temperature=5.611 | | Etotal =1149.714 grad(E)=0.727 E(BOND)=146.173 E(ANGL)=197.970 | | E(DIHE)=28.507 E(IMPR)=25.848 E(VDW )=765.861 E(ELEC)=1593.321 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=8.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6684.700 E(kin)=13532.802 temperature=496.610 | | Etotal =-20217.502 grad(E)=36.180 E(BOND)=5367.776 E(ANGL)=4028.472 | | E(DIHE)=2524.408 E(IMPR)=302.090 E(VDW )=1215.895 E(ELEC)=-33740.485 | | E(HARM)=0.000 E(CDIH)=36.539 E(NCS )=0.000 E(NOE )=47.804 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6855.396 E(kin)=13587.359 temperature=498.612 | | Etotal =-20442.755 grad(E)=35.931 E(BOND)=5217.890 E(ANGL)=3990.565 | | E(DIHE)=2520.570 E(IMPR)=298.201 E(VDW )=1144.614 E(ELEC)=-33709.002 | | E(HARM)=0.000 E(CDIH)=27.367 E(NCS )=0.000 E(NOE )=67.041 | | 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)=78.803 E(kin)=73.825 temperature=2.709 | | Etotal =118.187 grad(E)=0.285 E(BOND)=92.564 E(ANGL)=56.289 | | E(DIHE)=15.417 E(IMPR)=7.454 E(VDW )=67.474 E(ELEC)=95.225 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=14.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-7807.974 E(kin)=13541.409 temperature=496.926 | | Etotal =-21349.383 grad(E)=35.443 E(BOND)=5145.251 E(ANGL)=3853.631 | | E(DIHE)=2529.674 E(IMPR)=277.509 E(VDW )=1632.030 E(ELEC)=-34874.785 | | E(HARM)=0.000 E(CDIH)=27.322 E(NCS )=0.000 E(NOE )=59.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1212.613 E(kin)=145.496 temperature=5.339 | | Etotal =1127.829 grad(E)=0.710 E(BOND)=142.890 E(ANGL)=192.798 | | E(DIHE)=27.283 E(IMPR)=25.534 E(VDW )=736.884 E(ELEC)=1550.422 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=9.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1178723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6664.443 E(kin)=13743.015 temperature=504.324 | | Etotal =-20407.458 grad(E)=35.950 E(BOND)=5350.327 E(ANGL)=3984.464 | | E(DIHE)=2541.230 E(IMPR)=290.697 E(VDW )=1228.680 E(ELEC)=-33887.153 | | E(HARM)=0.000 E(CDIH)=17.759 E(NCS )=0.000 E(NOE )=66.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6686.397 E(kin)=13628.708 temperature=500.130 | | Etotal =-20315.105 grad(E)=36.042 E(BOND)=5238.837 E(ANGL)=4011.288 | | E(DIHE)=2543.287 E(IMPR)=295.630 E(VDW )=1202.961 E(ELEC)=-33700.128 | | E(HARM)=0.000 E(CDIH)=30.102 E(NCS )=0.000 E(NOE )=62.918 | | 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)=42.829 E(kin)=79.069 temperature=2.902 | | Etotal =83.722 grad(E)=0.182 E(BOND)=121.039 E(ANGL)=40.490 | | E(DIHE)=12.654 E(IMPR)=3.969 E(VDW )=28.745 E(ELEC)=91.964 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-7667.777 E(kin)=13552.321 temperature=497.326 | | Etotal =-21220.099 grad(E)=35.518 E(BOND)=5156.950 E(ANGL)=3873.338 | | E(DIHE)=2531.376 E(IMPR)=279.774 E(VDW )=1578.396 E(ELEC)=-34727.953 | | E(HARM)=0.000 E(CDIH)=27.670 E(NCS )=0.000 E(NOE )=60.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1193.500 E(kin)=141.908 temperature=5.208 | | Etotal =1109.449 grad(E)=0.696 E(BOND)=143.717 E(ANGL)=188.277 | | E(DIHE)=26.298 E(IMPR)=24.665 E(VDW )=703.820 E(ELEC)=1501.768 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=9.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6536.895 E(kin)=13561.073 temperature=497.648 | | Etotal =-20097.967 grad(E)=36.131 E(BOND)=5413.371 E(ANGL)=4053.561 | | E(DIHE)=2539.044 E(IMPR)=283.185 E(VDW )=1348.075 E(ELEC)=-33821.674 | | E(HARM)=0.000 E(CDIH)=33.908 E(NCS )=0.000 E(NOE )=52.561 | | 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)=-6729.017 E(kin)=13604.958 temperature=499.258 | | Etotal =-20333.975 grad(E)=36.000 E(BOND)=5229.194 E(ANGL)=3954.614 | | E(DIHE)=2546.851 E(IMPR)=292.450 E(VDW )=1271.724 E(ELEC)=-33719.665 | | E(HARM)=0.000 E(CDIH)=28.456 E(NCS )=0.000 E(NOE )=62.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.803 E(kin)=92.390 temperature=3.390 | | Etotal =137.155 grad(E)=0.196 E(BOND)=121.713 E(ANGL)=51.427 | | E(DIHE)=8.039 E(IMPR)=6.611 E(VDW )=55.189 E(ELEC)=97.789 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=8.136 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-7563.471 E(kin)=13558.170 temperature=497.541 | | Etotal =-21121.640 grad(E)=35.572 E(BOND)=5164.977 E(ANGL)=3882.369 | | E(DIHE)=2533.095 E(IMPR)=281.182 E(VDW )=1544.321 E(ELEC)=-34615.921 | | E(HARM)=0.000 E(CDIH)=27.757 E(NCS )=0.000 E(NOE )=60.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1163.611 E(kin)=138.284 temperature=5.075 | | Etotal =1083.400 grad(E)=0.677 E(BOND)=143.252 E(ANGL)=180.155 | | E(DIHE)=25.408 E(IMPR)=23.696 E(VDW )=670.782 E(ELEC)=1451.272 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=9.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6715.952 E(kin)=13603.854 temperature=499.218 | | Etotal =-20319.807 grad(E)=35.947 E(BOND)=5300.250 E(ANGL)=3918.457 | | E(DIHE)=2495.304 E(IMPR)=310.334 E(VDW )=1291.932 E(ELEC)=-33752.329 | | E(HARM)=0.000 E(CDIH)=31.584 E(NCS )=0.000 E(NOE )=84.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6577.029 E(kin)=13649.000 temperature=500.874 | | Etotal =-20226.029 grad(E)=36.043 E(BOND)=5228.648 E(ANGL)=3943.213 | | E(DIHE)=2530.922 E(IMPR)=300.454 E(VDW )=1284.960 E(ELEC)=-33601.720 | | E(HARM)=0.000 E(CDIH)=25.060 E(NCS )=0.000 E(NOE )=62.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.911 E(kin)=45.255 temperature=1.661 | | Etotal =83.469 grad(E)=0.139 E(BOND)=95.861 E(ANGL)=36.508 | | E(DIHE)=22.470 E(IMPR)=10.613 E(VDW )=58.762 E(ELEC)=86.885 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=14.618 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7464.827 E(kin)=13567.253 temperature=497.874 | | Etotal =-21032.079 grad(E)=35.619 E(BOND)=5171.344 E(ANGL)=3888.453 | | E(DIHE)=2532.878 E(IMPR)=283.110 E(VDW )=1518.385 E(ELEC)=-34514.501 | | E(HARM)=0.000 E(CDIH)=27.487 E(NCS )=0.000 E(NOE )=60.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1143.028 E(kin)=134.750 temperature=4.945 | | Etotal =1062.670 grad(E)=0.659 E(BOND)=140.545 E(ANGL)=172.269 | | E(DIHE)=25.138 E(IMPR)=23.453 E(VDW )=641.368 E(ELEC)=1410.284 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=9.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1171181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6472.162 E(kin)=13552.247 temperature=497.324 | | Etotal =-20024.410 grad(E)=36.019 E(BOND)=5300.363 E(ANGL)=4041.663 | | E(DIHE)=2527.657 E(IMPR)=310.947 E(VDW )=1282.966 E(ELEC)=-33582.922 | | E(HARM)=0.000 E(CDIH)=27.399 E(NCS )=0.000 E(NOE )=67.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6626.143 E(kin)=13593.914 temperature=498.853 | | Etotal =-20220.057 grad(E)=35.955 E(BOND)=5215.352 E(ANGL)=3946.209 | | E(DIHE)=2506.994 E(IMPR)=311.384 E(VDW )=1296.797 E(ELEC)=-33589.005 | | E(HARM)=0.000 E(CDIH)=24.888 E(NCS )=0.000 E(NOE )=67.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.991 E(kin)=71.294 temperature=2.616 | | Etotal =104.855 grad(E)=0.116 E(BOND)=76.186 E(ANGL)=50.880 | | E(DIHE)=12.252 E(IMPR)=10.483 E(VDW )=36.498 E(ELEC)=84.949 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=10.443 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-7388.583 E(kin)=13569.676 temperature=497.963 | | Etotal =-20958.259 grad(E)=35.649 E(BOND)=5175.345 E(ANGL)=3893.704 | | E(DIHE)=2530.525 E(IMPR)=285.680 E(VDW )=1498.241 E(ELEC)=-34430.365 | | E(HARM)=0.000 E(CDIH)=27.251 E(NCS )=0.000 E(NOE )=61.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=1116.380 E(kin)=130.490 temperature=4.789 | | Etotal =1040.240 grad(E)=0.637 E(BOND)=136.546 E(ANGL)=165.800 | | E(DIHE)=25.367 E(IMPR)=24.002 E(VDW )=614.928 E(ELEC)=1370.961 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=10.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6564.256 E(kin)=13639.063 temperature=500.510 | | Etotal =-20203.319 grad(E)=35.917 E(BOND)=5155.100 E(ANGL)=3967.177 | | E(DIHE)=2518.139 E(IMPR)=295.531 E(VDW )=1169.322 E(ELEC)=-33397.608 | | E(HARM)=0.000 E(CDIH)=24.392 E(NCS )=0.000 E(NOE )=64.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6506.201 E(kin)=13638.300 temperature=500.482 | | Etotal =-20144.501 grad(E)=35.969 E(BOND)=5207.375 E(ANGL)=3971.843 | | E(DIHE)=2521.799 E(IMPR)=300.619 E(VDW )=1221.592 E(ELEC)=-33452.994 | | E(HARM)=0.000 E(CDIH)=24.096 E(NCS )=0.000 E(NOE )=61.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.332 E(kin)=64.411 temperature=2.364 | | Etotal =76.526 grad(E)=0.126 E(BOND)=81.552 E(ANGL)=52.836 | | E(DIHE)=7.199 E(IMPR)=5.740 E(VDW )=31.090 E(ELEC)=65.660 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-7315.051 E(kin)=13575.395 temperature=498.173 | | Etotal =-20890.446 grad(E)=35.676 E(BOND)=5178.014 E(ANGL)=3900.216 | | E(DIHE)=2529.798 E(IMPR)=286.925 E(VDW )=1475.187 E(ELEC)=-34348.917 | | E(HARM)=0.000 E(CDIH)=26.988 E(NCS )=0.000 E(NOE )=61.344 | | 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 600 steps ----------------------- | E(kin)+E(total)=1096.418 E(kin)=127.727 temperature=4.687 | | Etotal =1021.273 grad(E)=0.617 E(BOND)=133.131 E(ANGL)=160.929 | | E(DIHE)=24.495 E(IMPR)=23.407 E(VDW )=593.761 E(ELEC)=1340.238 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=9.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-6675.720 E(kin)=13676.565 temperature=501.886 | | Etotal =-20352.285 grad(E)=35.822 E(BOND)=5079.564 E(ANGL)=3926.632 | | E(DIHE)=2471.433 E(IMPR)=284.912 E(VDW )=1199.491 E(ELEC)=-33386.278 | | E(HARM)=0.000 E(CDIH)=21.781 E(NCS )=0.000 E(NOE )=50.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6606.415 E(kin)=13642.324 temperature=500.629 | | Etotal =-20248.739 grad(E)=35.807 E(BOND)=5172.962 E(ANGL)=3943.502 | | E(DIHE)=2513.329 E(IMPR)=292.695 E(VDW )=1166.501 E(ELEC)=-33422.104 | | E(HARM)=0.000 E(CDIH)=26.163 E(NCS )=0.000 E(NOE )=58.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.206 E(kin)=60.703 temperature=2.228 | | Etotal =72.785 grad(E)=0.168 E(BOND)=86.422 E(ANGL)=50.243 | | E(DIHE)=17.586 E(IMPR)=8.466 E(VDW )=44.305 E(ELEC)=69.694 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-7260.540 E(kin)=13580.543 temperature=498.362 | | Etotal =-20841.084 grad(E)=35.686 E(BOND)=5177.625 E(ANGL)=3903.545 | | E(DIHE)=2528.531 E(IMPR)=287.369 E(VDW )=1451.442 E(ELEC)=-34277.624 | | E(HARM)=0.000 E(CDIH)=26.925 E(NCS )=0.000 E(NOE )=61.104 | | 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 650 steps ----------------------- | E(kin)+E(total)=1070.242 E(kin)=125.143 temperature=4.592 | | Etotal =996.200 grad(E)=0.596 E(BOND)=130.141 E(ANGL)=155.670 | | E(DIHE)=24.432 E(IMPR)=22.663 E(VDW )=576.498 E(ELEC)=1311.271 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=9.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1171165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-6464.862 E(kin)=13586.609 temperature=498.585 | | Etotal =-20051.471 grad(E)=35.994 E(BOND)=5120.913 E(ANGL)=3985.715 | | E(DIHE)=2490.750 E(IMPR)=297.950 E(VDW )=1303.337 E(ELEC)=-33352.451 | | E(HARM)=0.000 E(CDIH)=27.545 E(NCS )=0.000 E(NOE )=74.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6605.769 E(kin)=13596.821 temperature=498.959 | | Etotal =-20202.590 grad(E)=35.758 E(BOND)=5169.033 E(ANGL)=3940.563 | | E(DIHE)=2482.631 E(IMPR)=296.275 E(VDW )=1263.097 E(ELEC)=-33444.807 | | E(HARM)=0.000 E(CDIH)=27.793 E(NCS )=0.000 E(NOE )=62.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.631 E(kin)=74.506 temperature=2.734 | | Etotal =92.482 grad(E)=0.234 E(BOND)=100.998 E(ANGL)=48.354 | | E(DIHE)=12.844 E(IMPR)=6.689 E(VDW )=33.488 E(ELEC)=80.661 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=10.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-7213.771 E(kin)=13581.706 temperature=498.405 | | Etotal =-20795.477 grad(E)=35.691 E(BOND)=5177.011 E(ANGL)=3906.189 | | E(DIHE)=2525.252 E(IMPR)=288.005 E(VDW )=1437.989 E(ELEC)=-34218.137 | | E(HARM)=0.000 E(CDIH)=26.987 E(NCS )=0.000 E(NOE )=61.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=1045.094 E(kin)=122.295 temperature=4.488 | | Etotal =974.258 grad(E)=0.578 E(BOND)=128.298 E(ANGL)=150.864 | | E(DIHE)=26.567 E(IMPR)=22.031 E(VDW )=557.713 E(ELEC)=1281.828 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=9.673 | | 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 1172123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-6445.316 E(kin)=13617.258 temperature=499.709 | | Etotal =-20062.573 grad(E)=35.715 E(BOND)=5120.460 E(ANGL)=3952.201 | | E(DIHE)=2510.551 E(IMPR)=309.851 E(VDW )=1189.045 E(ELEC)=-33253.951 | | E(HARM)=0.000 E(CDIH)=25.452 E(NCS )=0.000 E(NOE )=83.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6476.324 E(kin)=13622.538 temperature=499.903 | | Etotal =-20098.862 grad(E)=35.810 E(BOND)=5175.090 E(ANGL)=3947.024 | | E(DIHE)=2500.387 E(IMPR)=298.003 E(VDW )=1267.819 E(ELEC)=-33373.716 | | E(HARM)=0.000 E(CDIH)=26.448 E(NCS )=0.000 E(NOE )=60.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.967 E(kin)=65.325 temperature=2.397 | | Etotal =70.686 grad(E)=0.195 E(BOND)=73.082 E(ANGL)=42.470 | | E(DIHE)=12.255 E(IMPR)=4.453 E(VDW )=44.335 E(ELEC)=109.035 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=10.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-7164.608 E(kin)=13584.428 temperature=498.505 | | Etotal =-20749.036 grad(E)=35.699 E(BOND)=5176.883 E(ANGL)=3908.912 | | E(DIHE)=2523.595 E(IMPR)=288.671 E(VDW )=1426.644 E(ELEC)=-34161.842 | | E(HARM)=0.000 E(CDIH)=26.951 E(NCS )=0.000 E(NOE )=61.150 | | 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 750 steps ----------------------- | E(kin)+E(total)=1026.313 E(kin)=119.780 temperature=4.396 | | Etotal =957.302 grad(E)=0.561 E(BOND)=125.377 E(ANGL)=146.515 | | E(DIHE)=26.594 E(IMPR)=21.461 E(VDW )=540.592 E(ELEC)=1256.465 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=9.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-6505.149 E(kin)=13557.763 temperature=497.526 | | Etotal =-20062.912 grad(E)=35.847 E(BOND)=5168.595 E(ANGL)=3966.536 | | E(DIHE)=2508.897 E(IMPR)=302.389 E(VDW )=1190.602 E(ELEC)=-33287.304 | | E(HARM)=0.000 E(CDIH)=29.570 E(NCS )=0.000 E(NOE )=57.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6469.726 E(kin)=13631.610 temperature=500.236 | | Etotal =-20101.335 grad(E)=35.793 E(BOND)=5164.928 E(ANGL)=3930.291 | | E(DIHE)=2503.405 E(IMPR)=298.554 E(VDW )=1221.445 E(ELEC)=-33314.396 | | E(HARM)=0.000 E(CDIH)=33.726 E(NCS )=0.000 E(NOE )=60.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.287 E(kin)=47.864 temperature=1.756 | | Etotal =53.949 grad(E)=0.113 E(BOND)=77.628 E(ANGL)=48.159 | | E(DIHE)=7.827 E(IMPR)=10.003 E(VDW )=29.965 E(ELEC)=75.003 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=11.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-7121.178 E(kin)=13587.377 temperature=498.613 | | Etotal =-20708.555 grad(E)=35.705 E(BOND)=5176.136 E(ANGL)=3910.248 | | E(DIHE)=2522.333 E(IMPR)=289.289 E(VDW )=1413.819 E(ELEC)=-34108.877 | | E(HARM)=0.000 E(CDIH)=27.374 E(NCS )=0.000 E(NOE )=61.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=1007.890 E(kin)=117.150 temperature=4.299 | | Etotal =940.167 grad(E)=0.544 E(BOND)=122.971 E(ANGL)=142.467 | | E(DIHE)=26.282 E(IMPR)=21.065 E(VDW )=525.831 E(ELEC)=1233.883 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=9.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-6406.108 E(kin)=13737.893 temperature=504.136 | | Etotal =-20144.000 grad(E)=35.572 E(BOND)=5051.187 E(ANGL)=3927.011 | | E(DIHE)=2519.321 E(IMPR)=301.699 E(VDW )=1209.484 E(ELEC)=-33225.912 | | E(HARM)=0.000 E(CDIH)=24.467 E(NCS )=0.000 E(NOE )=48.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6416.343 E(kin)=13617.300 temperature=499.711 | | Etotal =-20033.644 grad(E)=35.803 E(BOND)=5153.747 E(ANGL)=3973.749 | | E(DIHE)=2519.656 E(IMPR)=305.162 E(VDW )=1240.621 E(ELEC)=-33315.832 | | E(HARM)=0.000 E(CDIH)=26.411 E(NCS )=0.000 E(NOE )=62.841 | | 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)=42.119 E(kin)=58.962 temperature=2.164 | | Etotal =63.533 grad(E)=0.131 E(BOND)=94.913 E(ANGL)=44.668 | | E(DIHE)=6.899 E(IMPR)=12.747 E(VDW )=36.514 E(ELEC)=85.794 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=7.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-7079.717 E(kin)=13589.137 temperature=498.678 | | Etotal =-20668.854 grad(E)=35.711 E(BOND)=5174.819 E(ANGL)=3913.983 | | E(DIHE)=2522.175 E(IMPR)=290.223 E(VDW )=1403.631 E(ELEC)=-34062.227 | | E(HARM)=0.000 E(CDIH)=27.318 E(NCS )=0.000 E(NOE )=61.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=991.815 E(kin)=114.765 temperature=4.212 | | Etotal =925.945 grad(E)=0.530 E(BOND)=121.614 E(ANGL)=139.440 | | E(DIHE)=25.560 E(IMPR)=21.004 E(VDW )=511.833 E(ELEC)=1211.677 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=9.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-6366.996 E(kin)=13554.522 temperature=497.407 | | Etotal =-19921.518 grad(E)=36.100 E(BOND)=5134.484 E(ANGL)=3985.835 | | E(DIHE)=2537.018 E(IMPR)=302.285 E(VDW )=1284.794 E(ELEC)=-33260.871 | | E(HARM)=0.000 E(CDIH)=26.118 E(NCS )=0.000 E(NOE )=68.819 | | 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)=-6377.208 E(kin)=13617.452 temperature=499.717 | | Etotal =-19994.660 grad(E)=35.826 E(BOND)=5166.175 E(ANGL)=3948.266 | | E(DIHE)=2526.770 E(IMPR)=299.204 E(VDW )=1252.684 E(ELEC)=-33275.084 | | E(HARM)=0.000 E(CDIH)=24.605 E(NCS )=0.000 E(NOE )=62.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.172 E(kin)=79.115 temperature=2.903 | | Etotal =77.036 grad(E)=0.203 E(BOND)=89.402 E(ANGL)=40.948 | | E(DIHE)=9.290 E(IMPR)=7.947 E(VDW )=26.710 E(ELEC)=63.842 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-7040.689 E(kin)=13590.710 temperature=498.735 | | Etotal =-20631.399 grad(E)=35.717 E(BOND)=5174.339 E(ANGL)=3915.888 | | E(DIHE)=2522.431 E(IMPR)=290.722 E(VDW )=1395.245 E(ELEC)=-34018.497 | | E(HARM)=0.000 E(CDIH)=27.167 E(NCS )=0.000 E(NOE )=61.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=977.232 E(kin)=113.266 temperature=4.156 | | Etotal =913.193 grad(E)=0.518 E(BOND)=120.068 E(ANGL)=136.081 | | E(DIHE)=24.958 E(IMPR)=20.601 E(VDW )=498.652 E(ELEC)=1191.358 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=9.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6331.923 E(kin)=13717.326 temperature=503.382 | | Etotal =-20049.249 grad(E)=35.805 E(BOND)=5086.263 E(ANGL)=3939.881 | | E(DIHE)=2525.220 E(IMPR)=293.557 E(VDW )=1087.716 E(ELEC)=-33075.399 | | E(HARM)=0.000 E(CDIH)=33.320 E(NCS )=0.000 E(NOE )=60.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6404.714 E(kin)=13624.836 temperature=499.988 | | Etotal =-20029.551 grad(E)=35.808 E(BOND)=5151.286 E(ANGL)=3983.582 | | E(DIHE)=2514.983 E(IMPR)=290.472 E(VDW )=1164.284 E(ELEC)=-33220.142 | | E(HARM)=0.000 E(CDIH)=25.218 E(NCS )=0.000 E(NOE )=60.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.466 E(kin)=81.957 temperature=3.008 | | Etotal =89.233 grad(E)=0.215 E(BOND)=92.103 E(ANGL)=54.919 | | E(DIHE)=16.778 E(IMPR)=11.781 E(VDW )=44.129 E(ELEC)=83.273 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-7007.216 E(kin)=13592.506 temperature=498.801 | | Etotal =-20599.723 grad(E)=35.722 E(BOND)=5173.126 E(ANGL)=3919.451 | | E(DIHE)=2522.039 E(IMPR)=290.709 E(VDW )=1383.089 E(ELEC)=-33976.478 | | E(HARM)=0.000 E(CDIH)=27.064 E(NCS )=0.000 E(NOE )=61.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=961.769 E(kin)=112.096 temperature=4.114 | | Etotal =899.172 grad(E)=0.507 E(BOND)=118.872 E(ANGL)=133.906 | | E(DIHE)=24.652 E(IMPR)=20.233 E(VDW )=488.190 E(ELEC)=1173.361 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6438.520 E(kin)=13746.648 temperature=504.458 | | Etotal =-20185.169 grad(E)=35.355 E(BOND)=5020.580 E(ANGL)=3864.321 | | E(DIHE)=2512.758 E(IMPR)=279.377 E(VDW )=1269.001 E(ELEC)=-33220.758 | | E(HARM)=0.000 E(CDIH)=29.021 E(NCS )=0.000 E(NOE )=60.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6423.653 E(kin)=13636.972 temperature=500.433 | | Etotal =-20060.625 grad(E)=35.787 E(BOND)=5135.198 E(ANGL)=3924.993 | | E(DIHE)=2506.484 E(IMPR)=289.103 E(VDW )=1152.224 E(ELEC)=-33154.014 | | E(HARM)=0.000 E(CDIH)=25.152 E(NCS )=0.000 E(NOE )=60.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.501 E(kin)=70.241 temperature=2.578 | | Etotal =77.710 grad(E)=0.322 E(BOND)=64.469 E(ANGL)=67.643 | | E(DIHE)=12.515 E(IMPR)=5.471 E(VDW )=80.890 E(ELEC)=79.904 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=13.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-6978.038 E(kin)=13594.730 temperature=498.883 | | Etotal =-20572.768 grad(E)=35.725 E(BOND)=5171.229 E(ANGL)=3919.728 | | E(DIHE)=2521.261 E(IMPR)=290.628 E(VDW )=1371.546 E(ELEC)=-33935.355 | | E(HARM)=0.000 E(CDIH)=26.969 E(NCS )=0.000 E(NOE )=61.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=946.045 E(kin)=110.805 temperature=4.066 | | Etotal =884.416 grad(E)=0.499 E(BOND)=117.048 E(ANGL)=131.394 | | E(DIHE)=24.426 E(IMPR)=19.761 E(VDW )=478.823 E(ELEC)=1157.751 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=9.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6561.912 E(kin)=13594.265 temperature=498.866 | | Etotal =-20156.177 grad(E)=35.541 E(BOND)=5112.137 E(ANGL)=3795.324 | | E(DIHE)=2481.470 E(IMPR)=293.091 E(VDW )=1242.515 E(ELEC)=-33152.926 | | E(HARM)=0.000 E(CDIH)=14.898 E(NCS )=0.000 E(NOE )=57.314 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6415.591 E(kin)=13638.046 temperature=500.472 | | Etotal =-20053.637 grad(E)=35.772 E(BOND)=5146.250 E(ANGL)=3891.496 | | E(DIHE)=2495.064 E(IMPR)=286.629 E(VDW )=1224.611 E(ELEC)=-33183.385 | | E(HARM)=0.000 E(CDIH)=24.022 E(NCS )=0.000 E(NOE )=61.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.327 E(kin)=90.813 temperature=3.333 | | Etotal =117.353 grad(E)=0.353 E(BOND)=74.119 E(ANGL)=85.014 | | E(DIHE)=9.455 E(IMPR)=7.739 E(VDW )=46.696 E(ELEC)=97.872 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-6951.255 E(kin)=13596.792 temperature=498.958 | | Etotal =-20548.047 grad(E)=35.727 E(BOND)=5170.040 E(ANGL)=3918.384 | | E(DIHE)=2520.013 E(IMPR)=290.438 E(VDW )=1364.549 E(ELEC)=-33899.547 | | E(HARM)=0.000 E(CDIH)=26.828 E(NCS )=0.000 E(NOE )=61.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=931.085 E(kin)=110.322 temperature=4.048 | | Etotal =870.530 grad(E)=0.493 E(BOND)=115.489 E(ANGL)=129.702 | | E(DIHE)=24.568 E(IMPR)=19.378 E(VDW )=468.441 E(ELEC)=1141.342 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=9.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1175496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6541.745 E(kin)=13662.102 temperature=501.355 | | Etotal =-20203.847 grad(E)=35.256 E(BOND)=5063.164 E(ANGL)=3827.092 | | E(DIHE)=2499.778 E(IMPR)=278.471 E(VDW )=1220.656 E(ELEC)=-33171.427 | | E(HARM)=0.000 E(CDIH)=21.347 E(NCS )=0.000 E(NOE )=57.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6451.651 E(kin)=13621.957 temperature=499.882 | | Etotal =-20073.609 grad(E)=35.737 E(BOND)=5123.549 E(ANGL)=3931.101 | | E(DIHE)=2498.044 E(IMPR)=300.764 E(VDW )=1193.984 E(ELEC)=-33204.106 | | E(HARM)=0.000 E(CDIH)=23.828 E(NCS )=0.000 E(NOE )=59.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.753 E(kin)=82.573 temperature=3.030 | | Etotal =88.571 grad(E)=0.313 E(BOND)=69.661 E(ANGL)=59.759 | | E(DIHE)=10.361 E(IMPR)=10.288 E(VDW )=22.403 E(ELEC)=49.235 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-6928.546 E(kin)=13597.936 temperature=499.000 | | Etotal =-20526.482 grad(E)=35.728 E(BOND)=5167.927 E(ANGL)=3918.962 | | E(DIHE)=2519.015 E(IMPR)=290.907 E(VDW )=1356.796 E(ELEC)=-33867.936 | | E(HARM)=0.000 E(CDIH)=26.692 E(NCS )=0.000 E(NOE )=61.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=915.661 E(kin)=109.339 temperature=4.012 | | Etotal =856.446 grad(E)=0.487 E(BOND)=114.218 E(ANGL)=127.386 | | E(DIHE)=24.536 E(IMPR)=19.180 E(VDW )=459.073 E(ELEC)=1124.519 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=9.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6412.921 E(kin)=13608.769 temperature=499.398 | | Etotal =-20021.691 grad(E)=35.839 E(BOND)=5127.062 E(ANGL)=3901.740 | | E(DIHE)=2516.723 E(IMPR)=286.170 E(VDW )=1262.166 E(ELEC)=-33216.152 | | E(HARM)=0.000 E(CDIH)=33.929 E(NCS )=0.000 E(NOE )=66.671 | | 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)=-6365.490 E(kin)=13611.502 temperature=499.498 | | Etotal =-19976.992 grad(E)=35.800 E(BOND)=5131.798 E(ANGL)=3931.874 | | E(DIHE)=2516.565 E(IMPR)=284.839 E(VDW )=1220.721 E(ELEC)=-33154.057 | | E(HARM)=0.000 E(CDIH)=28.394 E(NCS )=0.000 E(NOE )=62.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.396 E(kin)=79.399 temperature=2.914 | | Etotal =93.333 grad(E)=0.348 E(BOND)=78.287 E(ANGL)=67.085 | | E(DIHE)=8.779 E(IMPR)=8.107 E(VDW )=26.294 E(ELEC)=69.755 | | E(HARM)=0.000 E(CDIH)=4.739 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 1150 steps ----------------------------- | E(kin)+E(total)=-6904.065 E(kin)=13598.526 temperature=499.022 | | Etotal =-20502.591 grad(E)=35.731 E(BOND)=5166.356 E(ANGL)=3919.523 | | E(DIHE)=2518.908 E(IMPR)=290.643 E(VDW )=1350.880 E(ELEC)=-33836.898 | | E(HARM)=0.000 E(CDIH)=26.766 E(NCS )=0.000 E(NOE )=61.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=902.995 E(kin)=108.245 temperature=3.972 | | Etotal =845.307 grad(E)=0.482 E(BOND)=113.134 E(ANGL)=125.397 | | E(DIHE)=24.071 E(IMPR)=18.875 E(VDW )=449.872 E(ELEC)=1109.490 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=9.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6353.765 E(kin)=13465.272 temperature=494.132 | | Etotal =-19819.037 grad(E)=36.177 E(BOND)=5233.585 E(ANGL)=3982.448 | | E(DIHE)=2498.955 E(IMPR)=291.005 E(VDW )=1300.916 E(ELEC)=-33202.497 | | E(HARM)=0.000 E(CDIH)=23.963 E(NCS )=0.000 E(NOE )=52.588 | | 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)=-6416.492 E(kin)=13615.379 temperature=499.641 | | Etotal =-20031.871 grad(E)=35.736 E(BOND)=5125.581 E(ANGL)=3903.723 | | E(DIHE)=2498.988 E(IMPR)=287.115 E(VDW )=1255.845 E(ELEC)=-33189.394 | | E(HARM)=0.000 E(CDIH)=26.266 E(NCS )=0.000 E(NOE )=60.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.183 E(kin)=85.202 temperature=3.127 | | Etotal =92.239 grad(E)=0.314 E(BOND)=58.842 E(ANGL)=61.620 | | E(DIHE)=18.043 E(IMPR)=6.610 E(VDW )=30.650 E(ELEC)=41.434 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6883.749 E(kin)=13599.228 temperature=499.048 | | Etotal =-20482.978 grad(E)=35.731 E(BOND)=5164.657 E(ANGL)=3918.865 | | E(DIHE)=2518.078 E(IMPR)=290.496 E(VDW )=1346.920 E(ELEC)=-33809.919 | | E(HARM)=0.000 E(CDIH)=26.745 E(NCS )=0.000 E(NOE )=61.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=889.355 E(kin)=107.437 temperature=3.943 | | Etotal =833.050 grad(E)=0.476 E(BOND)=111.699 E(ANGL)=123.440 | | E(DIHE)=24.180 E(IMPR)=18.540 E(VDW )=440.854 E(ELEC)=1093.843 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=9.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6289.435 E(kin)=13627.363 temperature=500.080 | | Etotal =-19916.798 grad(E)=36.064 E(BOND)=5074.827 E(ANGL)=3953.000 | | E(DIHE)=2551.986 E(IMPR)=303.252 E(VDW )=1262.604 E(ELEC)=-33139.572 | | E(HARM)=0.000 E(CDIH)=23.310 E(NCS )=0.000 E(NOE )=53.794 | | 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)=-6330.956 E(kin)=13621.610 temperature=499.869 | | Etotal =-19952.566 grad(E)=35.779 E(BOND)=5127.101 E(ANGL)=3934.981 | | E(DIHE)=2512.412 E(IMPR)=296.565 E(VDW )=1262.379 E(ELEC)=-33167.148 | | E(HARM)=0.000 E(CDIH)=25.525 E(NCS )=0.000 E(NOE )=55.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.153 E(kin)=82.190 temperature=3.016 | | Etotal =86.410 grad(E)=0.353 E(BOND)=74.414 E(ANGL)=60.347 | | E(DIHE)=17.528 E(IMPR)=5.794 E(VDW )=39.776 E(ELEC)=50.750 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6861.638 E(kin)=13600.124 temperature=499.081 | | Etotal =-20461.761 grad(E)=35.733 E(BOND)=5163.155 E(ANGL)=3919.509 | | E(DIHE)=2517.852 E(IMPR)=290.739 E(VDW )=1343.538 E(ELEC)=-33784.208 | | E(HARM)=0.000 E(CDIH)=26.696 E(NCS )=0.000 E(NOE )=60.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=878.103 E(kin)=106.632 temperature=3.913 | | Etotal =822.992 grad(E)=0.472 E(BOND)=110.695 E(ANGL)=121.587 | | E(DIHE)=23.975 E(IMPR)=18.241 E(VDW )=432.337 E(ELEC)=1079.166 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=9.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-6392.603 E(kin)=13651.623 temperature=500.971 | | Etotal =-20044.226 grad(E)=35.926 E(BOND)=5111.515 E(ANGL)=3875.561 | | E(DIHE)=2487.753 E(IMPR)=300.200 E(VDW )=1099.164 E(ELEC)=-33006.141 | | E(HARM)=0.000 E(CDIH)=29.416 E(NCS )=0.000 E(NOE )=58.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6344.148 E(kin)=13640.382 temperature=500.558 | | Etotal =-19984.531 grad(E)=35.749 E(BOND)=5121.743 E(ANGL)=3918.472 | | E(DIHE)=2505.124 E(IMPR)=294.906 E(VDW )=1192.980 E(ELEC)=-33097.251 | | E(HARM)=0.000 E(CDIH)=24.794 E(NCS )=0.000 E(NOE )=54.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.607 E(kin)=87.059 temperature=3.195 | | Etotal =94.814 grad(E)=0.273 E(BOND)=88.610 E(ANGL)=71.598 | | E(DIHE)=18.197 E(IMPR)=8.405 E(VDW )=53.402 E(ELEC)=63.527 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=7.559 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-6841.734 E(kin)=13601.672 temperature=499.138 | | Etotal =-20443.406 grad(E)=35.734 E(BOND)=5161.562 E(ANGL)=3919.469 | | E(DIHE)=2517.362 E(IMPR)=290.899 E(VDW )=1337.748 E(ELEC)=-33757.786 | | E(HARM)=0.000 E(CDIH)=26.623 E(NCS )=0.000 E(NOE )=60.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=866.823 E(kin)=106.229 temperature=3.898 | | Etotal =812.425 grad(E)=0.466 E(BOND)=110.215 E(ANGL)=120.050 | | E(DIHE)=23.905 E(IMPR)=17.981 E(VDW )=425.058 E(ELEC)=1066.497 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=9.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-6301.730 E(kin)=13548.870 temperature=497.200 | | Etotal =-19850.600 grad(E)=35.733 E(BOND)=5076.625 E(ANGL)=4033.111 | | E(DIHE)=2495.051 E(IMPR)=301.532 E(VDW )=1202.797 E(ELEC)=-33044.787 | | E(HARM)=0.000 E(CDIH)=18.855 E(NCS )=0.000 E(NOE )=66.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6392.436 E(kin)=13609.451 temperature=499.423 | | Etotal =-20001.887 grad(E)=35.718 E(BOND)=5115.578 E(ANGL)=3933.524 | | E(DIHE)=2489.112 E(IMPR)=290.829 E(VDW )=1174.170 E(ELEC)=-33097.332 | | E(HARM)=0.000 E(CDIH)=27.495 E(NCS )=0.000 E(NOE )=64.737 | | 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)=53.912 E(kin)=98.361 temperature=3.610 | | Etotal =113.696 grad(E)=0.288 E(BOND)=82.640 E(ANGL)=56.927 | | E(DIHE)=5.840 E(IMPR)=4.531 E(VDW )=61.926 E(ELEC)=62.210 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=7.297 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-6825.094 E(kin)=13601.960 temperature=499.148 | | Etotal =-20427.054 grad(E)=35.733 E(BOND)=5159.859 E(ANGL)=3919.990 | | E(DIHE)=2516.316 E(IMPR)=290.897 E(VDW )=1331.689 E(ELEC)=-33733.325 | | E(HARM)=0.000 E(CDIH)=26.655 E(NCS )=0.000 E(NOE )=60.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=854.904 E(kin)=105.958 temperature=3.888 | | Etotal =801.885 grad(E)=0.460 E(BOND)=109.662 E(ANGL)=118.344 | | E(DIHE)=24.083 E(IMPR)=17.666 E(VDW )=418.425 E(ELEC)=1054.035 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=9.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-6379.684 E(kin)=13496.651 temperature=495.284 | | Etotal =-19876.335 grad(E)=35.862 E(BOND)=5118.475 E(ANGL)=3960.053 | | E(DIHE)=2495.000 E(IMPR)=299.451 E(VDW )=1127.913 E(ELEC)=-32966.883 | | E(HARM)=0.000 E(CDIH)=29.255 E(NCS )=0.000 E(NOE )=60.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6334.211 E(kin)=13635.098 temperature=500.364 | | Etotal =-19969.309 grad(E)=35.736 E(BOND)=5104.443 E(ANGL)=3944.807 | | E(DIHE)=2491.825 E(IMPR)=305.905 E(VDW )=1145.201 E(ELEC)=-33045.162 | | E(HARM)=0.000 E(CDIH)=27.401 E(NCS )=0.000 E(NOE )=56.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.446 E(kin)=76.546 temperature=2.809 | | Etotal =87.669 grad(E)=0.178 E(BOND)=79.101 E(ANGL)=53.798 | | E(DIHE)=10.063 E(IMPR)=12.478 E(VDW )=38.061 E(ELEC)=52.289 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=7.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-6807.562 E(kin)=13603.144 temperature=499.192 | | Etotal =-20410.706 grad(E)=35.733 E(BOND)=5157.880 E(ANGL)=3920.876 | | E(DIHE)=2515.441 E(IMPR)=291.433 E(VDW )=1325.029 E(ELEC)=-33708.748 | | E(HARM)=0.000 E(CDIH)=26.682 E(NCS )=0.000 E(NOE )=60.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=844.490 E(kin)=105.229 temperature=3.862 | | Etotal =792.177 grad(E)=0.453 E(BOND)=109.204 E(ANGL)=116.747 | | E(DIHE)=24.157 E(IMPR)=17.727 E(VDW )=412.402 E(ELEC)=1042.937 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=9.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-6274.804 E(kin)=13696.051 temperature=502.601 | | Etotal =-19970.855 grad(E)=35.798 E(BOND)=5121.855 E(ANGL)=3848.992 | | E(DIHE)=2514.700 E(IMPR)=298.468 E(VDW )=1143.837 E(ELEC)=-32993.541 | | E(HARM)=0.000 E(CDIH)=24.439 E(NCS )=0.000 E(NOE )=70.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6304.542 E(kin)=13617.251 temperature=499.709 | | Etotal =-19921.794 grad(E)=35.724 E(BOND)=5119.376 E(ANGL)=3882.791 | | E(DIHE)=2508.400 E(IMPR)=292.770 E(VDW )=1132.539 E(ELEC)=-32951.943 | | E(HARM)=0.000 E(CDIH)=25.941 E(NCS )=0.000 E(NOE )=68.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.024 E(kin)=59.137 temperature=2.170 | | Etotal =55.482 grad(E)=0.123 E(BOND)=49.693 E(ANGL)=50.901 | | E(DIHE)=16.133 E(IMPR)=7.201 E(VDW )=28.250 E(ELEC)=45.019 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=3.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6790.217 E(kin)=13603.630 temperature=499.209 | | Etotal =-20393.847 grad(E)=35.733 E(BOND)=5156.552 E(ANGL)=3919.563 | | E(DIHE)=2515.198 E(IMPR)=291.479 E(VDW )=1318.391 E(ELEC)=-33682.651 | | E(HARM)=0.000 E(CDIH)=26.657 E(NCS )=0.000 E(NOE )=60.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=834.876 E(kin)=104.012 temperature=3.817 | | Etotal =783.562 grad(E)=0.446 E(BOND)=107.930 E(ANGL)=115.314 | | E(DIHE)=23.960 E(IMPR)=17.472 E(VDW )=406.783 E(ELEC)=1034.094 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=9.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-6308.880 E(kin)=13587.609 temperature=498.621 | | Etotal =-19896.488 grad(E)=35.754 E(BOND)=5110.939 E(ANGL)=3943.591 | | E(DIHE)=2488.388 E(IMPR)=300.458 E(VDW )=1239.647 E(ELEC)=-33069.027 | | E(HARM)=0.000 E(CDIH)=27.789 E(NCS )=0.000 E(NOE )=61.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6355.521 E(kin)=13626.927 temperature=500.064 | | Etotal =-19982.448 grad(E)=35.699 E(BOND)=5103.000 E(ANGL)=3912.297 | | E(DIHE)=2502.899 E(IMPR)=298.238 E(VDW )=1215.085 E(ELEC)=-33095.286 | | E(HARM)=0.000 E(CDIH)=26.695 E(NCS )=0.000 E(NOE )=54.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.992 E(kin)=53.587 temperature=1.966 | | Etotal =55.414 grad(E)=0.145 E(BOND)=65.673 E(ANGL)=50.425 | | E(DIHE)=14.178 E(IMPR)=9.880 E(VDW )=26.894 E(ELEC)=55.674 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=6.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-6775.727 E(kin)=13604.407 temperature=499.238 | | Etotal =-20380.133 grad(E)=35.732 E(BOND)=5154.767 E(ANGL)=3919.321 | | E(DIHE)=2514.788 E(IMPR)=291.704 E(VDW )=1314.948 E(ELEC)=-33663.072 | | E(HARM)=0.000 E(CDIH)=26.658 E(NCS )=0.000 E(NOE )=60.753 | | 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 1500 steps ----------------------- | E(kin)+E(total)=824.559 E(kin)=102.816 temperature=3.773 | | Etotal =773.990 grad(E)=0.439 E(BOND)=107.223 E(ANGL)=113.757 | | E(DIHE)=23.801 E(IMPR)=17.315 E(VDW )=400.405 E(ELEC)=1022.215 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=9.068 | | 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 1175421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-6263.192 E(kin)=13573.710 temperature=498.111 | | Etotal =-19836.902 grad(E)=35.729 E(BOND)=5186.680 E(ANGL)=3936.757 | | E(DIHE)=2479.149 E(IMPR)=282.216 E(VDW )=1220.026 E(ELEC)=-33037.417 | | E(HARM)=0.000 E(CDIH)=32.948 E(NCS )=0.000 E(NOE )=62.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6295.626 E(kin)=13618.996 temperature=499.773 | | Etotal =-19914.622 grad(E)=35.693 E(BOND)=5112.536 E(ANGL)=3887.599 | | E(DIHE)=2485.904 E(IMPR)=297.000 E(VDW )=1257.543 E(ELEC)=-33036.149 | | E(HARM)=0.000 E(CDIH)=25.970 E(NCS )=0.000 E(NOE )=54.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.351 E(kin)=57.611 temperature=2.114 | | Etotal =62.031 grad(E)=0.201 E(BOND)=51.295 E(ANGL)=47.340 | | E(DIHE)=7.631 E(IMPR)=9.397 E(VDW )=61.372 E(ELEC)=44.552 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-6760.240 E(kin)=13604.877 temperature=499.255 | | Etotal =-20365.117 grad(E)=35.730 E(BOND)=5153.405 E(ANGL)=3918.298 | | E(DIHE)=2513.857 E(IMPR)=291.875 E(VDW )=1313.096 E(ELEC)=-33642.849 | | E(HARM)=0.000 E(CDIH)=26.636 E(NCS )=0.000 E(NOE )=60.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=815.586 E(kin)=101.705 temperature=3.732 | | Etotal =765.914 grad(E)=0.434 E(BOND)=106.143 E(ANGL)=112.369 | | E(DIHE)=24.003 E(IMPR)=17.143 E(VDW )=394.179 E(ELEC)=1011.707 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=9.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-6354.552 E(kin)=13737.239 temperature=504.112 | | Etotal =-20091.791 grad(E)=35.413 E(BOND)=5094.537 E(ANGL)=3779.613 | | E(DIHE)=2488.801 E(IMPR)=287.883 E(VDW )=1163.997 E(ELEC)=-32999.937 | | E(HARM)=0.000 E(CDIH)=26.067 E(NCS )=0.000 E(NOE )=67.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6304.239 E(kin)=13639.974 temperature=500.543 | | Etotal =-19944.213 grad(E)=35.667 E(BOND)=5089.685 E(ANGL)=3855.558 | | E(DIHE)=2494.371 E(IMPR)=288.059 E(VDW )=1216.927 E(ELEC)=-32978.329 | | E(HARM)=0.000 E(CDIH)=27.649 E(NCS )=0.000 E(NOE )=61.868 | | 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)=29.326 E(kin)=87.724 temperature=3.219 | | Etotal =89.204 grad(E)=0.263 E(BOND)=78.504 E(ANGL)=72.701 | | E(DIHE)=7.212 E(IMPR)=7.501 E(VDW )=48.026 E(ELEC)=67.993 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=8.135 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-6745.990 E(kin)=13605.974 temperature=499.295 | | Etotal =-20351.964 grad(E)=35.729 E(BOND)=5151.413 E(ANGL)=3916.337 | | E(DIHE)=2513.248 E(IMPR)=291.756 E(VDW )=1310.091 E(ELEC)=-33622.083 | | E(HARM)=0.000 E(CDIH)=26.667 E(NCS )=0.000 E(NOE )=60.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=806.669 E(kin)=101.481 temperature=3.724 | | Etotal =757.565 grad(E)=0.430 E(BOND)=105.971 E(ANGL)=111.878 | | E(DIHE)=23.901 E(IMPR)=16.938 E(VDW )=388.425 E(ELEC)=1002.536 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=8.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-6380.408 E(kin)=13575.850 temperature=498.190 | | Etotal =-19956.258 grad(E)=35.717 E(BOND)=5160.930 E(ANGL)=3901.851 | | E(DIHE)=2497.459 E(IMPR)=273.338 E(VDW )=1225.143 E(ELEC)=-33097.532 | | E(HARM)=0.000 E(CDIH)=23.236 E(NCS )=0.000 E(NOE )=59.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6356.944 E(kin)=13624.357 temperature=499.970 | | Etotal =-19981.301 grad(E)=35.639 E(BOND)=5093.252 E(ANGL)=3852.726 | | E(DIHE)=2494.994 E(IMPR)=285.118 E(VDW )=1188.504 E(ELEC)=-32988.215 | | E(HARM)=0.000 E(CDIH)=27.076 E(NCS )=0.000 E(NOE )=65.245 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.963 E(kin)=63.321 temperature=2.324 | | Etotal =65.931 grad(E)=0.156 E(BOND)=70.565 E(ANGL)=43.640 | | E(DIHE)=11.116 E(IMPR)=4.090 E(VDW )=29.861 E(ELEC)=34.788 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-6734.200 E(kin)=13606.531 temperature=499.316 | | Etotal =-20340.731 grad(E)=35.726 E(BOND)=5149.651 E(ANGL)=3914.409 | | E(DIHE)=2512.695 E(IMPR)=291.555 E(VDW )=1306.406 E(ELEC)=-33602.875 | | E(HARM)=0.000 E(CDIH)=26.680 E(NCS )=0.000 E(NOE )=60.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=797.165 E(kin)=100.587 temperature=3.691 | | Etotal =748.787 grad(E)=0.424 E(BOND)=105.546 E(ANGL)=110.968 | | E(DIHE)=23.822 E(IMPR)=16.733 E(VDW )=383.097 E(ELEC)=993.209 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=8.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1175231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-6402.659 E(kin)=13640.670 temperature=500.569 | | Etotal =-20043.329 grad(E)=35.479 E(BOND)=5078.585 E(ANGL)=3878.952 | | E(DIHE)=2476.372 E(IMPR)=287.357 E(VDW )=1113.930 E(ELEC)=-32944.412 | | E(HARM)=0.000 E(CDIH)=19.461 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6406.594 E(kin)=13629.895 temperature=500.173 | | Etotal =-20036.489 grad(E)=35.619 E(BOND)=5085.836 E(ANGL)=3855.370 | | E(DIHE)=2498.826 E(IMPR)=284.097 E(VDW )=1185.751 E(ELEC)=-33025.882 | | E(HARM)=0.000 E(CDIH)=26.142 E(NCS )=0.000 E(NOE )=53.370 | | 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)=30.027 E(kin)=60.156 temperature=2.208 | | Etotal =60.740 grad(E)=0.141 E(BOND)=54.554 E(ANGL)=56.370 | | E(DIHE)=13.671 E(IMPR)=6.677 E(VDW )=61.506 E(ELEC)=111.850 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-6724.565 E(kin)=13607.218 temperature=499.341 | | Etotal =-20331.783 grad(E)=35.723 E(BOND)=5147.774 E(ANGL)=3912.673 | | E(DIHE)=2512.287 E(IMPR)=291.335 E(VDW )=1302.858 E(ELEC)=-33585.904 | | E(HARM)=0.000 E(CDIH)=26.664 E(NCS )=0.000 E(NOE )=60.531 | | 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 1700 steps ----------------------- | E(kin)+E(total)=787.319 E(kin)=99.711 temperature=3.659 | | Etotal =739.556 grad(E)=0.419 E(BOND)=104.957 E(ANGL)=110.203 | | E(DIHE)=23.702 E(IMPR)=16.573 E(VDW )=378.118 E(ELEC)=983.525 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=8.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-6312.934 E(kin)=13521.156 temperature=496.183 | | Etotal =-19834.090 grad(E)=35.844 E(BOND)=5074.952 E(ANGL)=3987.318 | | E(DIHE)=2508.333 E(IMPR)=305.107 E(VDW )=1291.213 E(ELEC)=-33102.726 | | E(HARM)=0.000 E(CDIH)=33.864 E(NCS )=0.000 E(NOE )=67.849 | | 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)=-6386.558 E(kin)=13611.900 temperature=499.513 | | Etotal =-19998.458 grad(E)=35.647 E(BOND)=5070.732 E(ANGL)=3865.522 | | E(DIHE)=2485.562 E(IMPR)=293.184 E(VDW )=1134.152 E(ELEC)=-32936.489 | | E(HARM)=0.000 E(CDIH)=26.153 E(NCS )=0.000 E(NOE )=62.727 | | 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)=22.349 E(kin)=65.482 temperature=2.403 | | Etotal =71.139 grad(E)=0.152 E(BOND)=60.862 E(ANGL)=46.251 | | E(DIHE)=9.626 E(IMPR)=7.688 E(VDW )=63.824 E(ELEC)=77.378 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=8.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-6714.907 E(kin)=13607.352 temperature=499.346 | | Etotal =-20322.259 grad(E)=35.720 E(BOND)=5145.573 E(ANGL)=3911.326 | | E(DIHE)=2511.523 E(IMPR)=291.388 E(VDW )=1298.037 E(ELEC)=-33567.349 | | E(HARM)=0.000 E(CDIH)=26.649 E(NCS )=0.000 E(NOE )=60.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=778.040 E(kin)=98.900 temperature=3.629 | | Etotal =731.125 grad(E)=0.414 E(BOND)=104.746 E(ANGL)=109.181 | | E(DIHE)=23.837 E(IMPR)=16.389 E(VDW )=373.891 E(ELEC)=975.480 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=8.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-6325.345 E(kin)=13534.008 temperature=496.654 | | Etotal =-19859.353 grad(E)=35.971 E(BOND)=5131.875 E(ANGL)=3873.142 | | E(DIHE)=2525.973 E(IMPR)=302.928 E(VDW )=1174.701 E(ELEC)=-32961.116 | | E(HARM)=0.000 E(CDIH)=30.526 E(NCS )=0.000 E(NOE )=62.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6316.617 E(kin)=13628.065 temperature=500.106 | | Etotal =-19944.682 grad(E)=35.693 E(BOND)=5072.395 E(ANGL)=3867.218 | | E(DIHE)=2505.451 E(IMPR)=298.017 E(VDW )=1190.355 E(ELEC)=-32960.052 | | E(HARM)=0.000 E(CDIH)=24.925 E(NCS )=0.000 E(NOE )=57.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.076 E(kin)=54.585 temperature=2.003 | | Etotal =59.185 grad(E)=0.161 E(BOND)=56.644 E(ANGL)=39.009 | | E(DIHE)=12.414 E(IMPR)=7.596 E(VDW )=50.544 E(ELEC)=61.859 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=6.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-6703.844 E(kin)=13607.927 temperature=499.367 | | Etotal =-20311.771 grad(E)=35.720 E(BOND)=5143.540 E(ANGL)=3910.100 | | E(DIHE)=2511.354 E(IMPR)=291.572 E(VDW )=1295.046 E(ELEC)=-33550.480 | | E(HARM)=0.000 E(CDIH)=26.601 E(NCS )=0.000 E(NOE )=60.494 | | 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 1800 steps ----------------------- | E(kin)+E(total)=769.962 E(kin)=98.000 temperature=3.596 | | Etotal =723.632 grad(E)=0.409 E(BOND)=104.407 E(ANGL)=108.094 | | E(DIHE)=23.616 E(IMPR)=16.246 E(VDW )=369.183 E(ELEC)=967.055 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=8.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1174539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-6498.132 E(kin)=13541.993 temperature=496.947 | | Etotal =-20040.125 grad(E)=35.627 E(BOND)=5082.803 E(ANGL)=3888.344 | | E(DIHE)=2464.985 E(IMPR)=306.153 E(VDW )=1091.241 E(ELEC)=-32948.623 | | E(HARM)=0.000 E(CDIH)=22.455 E(NCS )=0.000 E(NOE )=52.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6433.909 E(kin)=13645.742 temperature=500.755 | | Etotal =-20079.651 grad(E)=35.596 E(BOND)=5074.388 E(ANGL)=3832.795 | | E(DIHE)=2487.698 E(IMPR)=300.893 E(VDW )=1148.047 E(ELEC)=-33010.099 | | E(HARM)=0.000 E(CDIH)=24.975 E(NCS )=0.000 E(NOE )=61.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.081 E(kin)=57.240 temperature=2.101 | | Etotal =66.331 grad(E)=0.127 E(BOND)=65.951 E(ANGL)=44.748 | | E(DIHE)=21.181 E(IMPR)=5.504 E(VDW )=37.964 E(ELEC)=59.403 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=8.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6696.548 E(kin)=13608.949 temperature=499.405 | | Etotal =-20305.498 grad(E)=35.716 E(BOND)=5141.671 E(ANGL)=3908.011 | | E(DIHE)=2510.715 E(IMPR)=291.824 E(VDW )=1291.073 E(ELEC)=-33535.875 | | E(HARM)=0.000 E(CDIH)=26.557 E(NCS )=0.000 E(NOE )=60.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=760.802 E(kin)=97.316 temperature=3.571 | | Etotal =714.861 grad(E)=0.404 E(BOND)=104.161 E(ANGL)=107.609 | | E(DIHE)=23.864 E(IMPR)=16.121 E(VDW )=364.992 E(ELEC)=957.963 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=8.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-6261.334 E(kin)=13585.999 temperature=498.562 | | Etotal =-19847.333 grad(E)=35.894 E(BOND)=5071.719 E(ANGL)=3914.606 | | E(DIHE)=2470.385 E(IMPR)=308.847 E(VDW )=1093.492 E(ELEC)=-32798.190 | | E(HARM)=0.000 E(CDIH)=39.647 E(NCS )=0.000 E(NOE )=52.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6403.889 E(kin)=13598.189 temperature=499.010 | | Etotal =-20002.078 grad(E)=35.596 E(BOND)=5061.712 E(ANGL)=3876.456 | | E(DIHE)=2477.227 E(IMPR)=316.499 E(VDW )=1107.794 E(ELEC)=-32933.654 | | E(HARM)=0.000 E(CDIH)=27.335 E(NCS )=0.000 E(NOE )=64.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.150 E(kin)=55.219 temperature=2.026 | | Etotal =82.080 grad(E)=0.187 E(BOND)=62.184 E(ANGL)=43.774 | | E(DIHE)=5.239 E(IMPR)=4.238 E(VDW )=33.567 E(ELEC)=51.809 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=7.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-6688.847 E(kin)=13608.666 temperature=499.394 | | Etotal =-20297.513 grad(E)=35.713 E(BOND)=5139.567 E(ANGL)=3907.181 | | E(DIHE)=2509.834 E(IMPR)=292.474 E(VDW )=1286.250 E(ELEC)=-33520.027 | | E(HARM)=0.000 E(CDIH)=26.578 E(NCS )=0.000 E(NOE )=60.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=752.231 E(kin)=96.460 temperature=3.540 | | Etotal =707.188 grad(E)=0.401 E(BOND)=104.065 E(ANGL)=106.541 | | E(DIHE)=24.165 E(IMPR)=16.405 E(VDW )=361.392 E(ELEC)=950.214 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=8.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-6263.244 E(kin)=13646.873 temperature=500.796 | | Etotal =-19910.117 grad(E)=35.746 E(BOND)=4942.905 E(ANGL)=3943.154 | | E(DIHE)=2478.521 E(IMPR)=298.141 E(VDW )=982.574 E(ELEC)=-32622.975 | | E(HARM)=0.000 E(CDIH)=12.752 E(NCS )=0.000 E(NOE )=54.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6277.797 E(kin)=13626.368 temperature=500.044 | | Etotal =-19904.164 grad(E)=35.626 E(BOND)=5071.098 E(ANGL)=3862.437 | | E(DIHE)=2477.167 E(IMPR)=305.496 E(VDW )=1046.633 E(ELEC)=-32752.514 | | E(HARM)=0.000 E(CDIH)=25.541 E(NCS )=0.000 E(NOE )=59.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.931 E(kin)=49.536 temperature=1.818 | | Etotal =55.499 grad(E)=0.191 E(BOND)=70.391 E(ANGL)=45.437 | | E(DIHE)=8.550 E(IMPR)=5.412 E(VDW )=45.016 E(ELEC)=77.163 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-6678.307 E(kin)=13609.120 temperature=499.411 | | Etotal =-20287.427 grad(E)=35.711 E(BOND)=5137.811 E(ANGL)=3906.033 | | E(DIHE)=2508.996 E(IMPR)=292.808 E(VDW )=1280.106 E(ELEC)=-33500.347 | | E(HARM)=0.000 E(CDIH)=26.551 E(NCS )=0.000 E(NOE )=60.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=745.375 E(kin)=95.586 temperature=3.508 | | Etotal =700.882 grad(E)=0.397 E(BOND)=103.904 E(ANGL)=105.654 | | E(DIHE)=24.444 E(IMPR)=16.347 E(VDW )=358.806 E(ELEC)=945.846 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=8.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1174618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-6187.202 E(kin)=13600.595 temperature=499.098 | | Etotal =-19787.797 grad(E)=35.882 E(BOND)=5018.147 E(ANGL)=3925.441 | | E(DIHE)=2460.655 E(IMPR)=291.492 E(VDW )=1125.223 E(ELEC)=-32698.668 | | E(HARM)=0.000 E(CDIH)=32.925 E(NCS )=0.000 E(NOE )=56.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6240.744 E(kin)=13615.420 temperature=499.642 | | Etotal =-19856.164 grad(E)=35.683 E(BOND)=5073.392 E(ANGL)=3834.202 | | E(DIHE)=2461.774 E(IMPR)=296.337 E(VDW )=1079.755 E(ELEC)=-32691.071 | | E(HARM)=0.000 E(CDIH)=27.649 E(NCS )=0.000 E(NOE )=61.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.864 E(kin)=46.454 temperature=1.705 | | Etotal =56.486 grad(E)=0.146 E(BOND)=65.255 E(ANGL)=50.816 | | E(DIHE)=7.981 E(IMPR)=5.040 E(VDW )=55.111 E(ELEC)=50.835 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=12.371 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-6667.368 E(kin)=13609.278 temperature=499.417 | | Etotal =-20276.645 grad(E)=35.710 E(BOND)=5136.201 E(ANGL)=3904.238 | | E(DIHE)=2507.816 E(IMPR)=292.896 E(VDW )=1275.097 E(ELEC)=-33480.116 | | E(HARM)=0.000 E(CDIH)=26.579 E(NCS )=0.000 E(NOE )=60.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=739.181 E(kin)=94.674 temperature=3.474 | | Etotal =695.391 grad(E)=0.393 E(BOND)=103.604 E(ANGL)=105.234 | | E(DIHE)=25.269 E(IMPR)=16.170 E(VDW )=355.777 E(ELEC)=942.490 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=8.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.02344 -0.02812 -0.00713 ang. mom. [amu A/ps] : -73602.40949 13915.65529 -77537.13260 kin. ener. [Kcal/mol] : 0.76000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1174579 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)=-2295.676 E(kin)=13629.199 temperature=500.148 | | Etotal =-15924.874 grad(E)=44.748 E(BOND)=7035.566 E(ANGL)=4013.912 | | E(DIHE)=4101.092 E(IMPR)=408.088 E(VDW )=1125.223 E(ELEC)=-32698.668 | | E(HARM)=0.000 E(CDIH)=32.925 E(NCS )=0.000 E(NOE )=56.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1174339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4563.759 E(kin)=13720.251 temperature=503.489 | | Etotal =-18284.010 grad(E)=38.855 E(BOND)=5030.546 E(ANGL)=3811.038 | | E(DIHE)=3953.066 E(IMPR)=359.063 E(VDW )=1014.154 E(ELEC)=-32536.896 | | E(HARM)=0.000 E(CDIH)=20.173 E(NCS )=0.000 E(NOE )=64.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4120.723 E(kin)=13887.167 temperature=509.614 | | Etotal =-18007.891 grad(E)=39.410 E(BOND)=5249.819 E(ANGL)=3778.611 | | E(DIHE)=3980.181 E(IMPR)=364.741 E(VDW )=1103.674 E(ELEC)=-32582.755 | | E(HARM)=0.000 E(CDIH)=30.760 E(NCS )=0.000 E(NOE )=67.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=536.769 E(kin)=420.761 temperature=15.441 | | Etotal =313.588 grad(E)=1.094 E(BOND)=250.484 E(ANGL)=117.009 | | E(DIHE)=34.716 E(IMPR)=14.309 E(VDW )=37.276 E(ELEC)=71.303 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=4.125 | | 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 1172255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4432.883 E(kin)=13611.514 temperature=499.499 | | Etotal =-18044.397 grad(E)=39.099 E(BOND)=4967.672 E(ANGL)=3846.515 | | E(DIHE)=3955.093 E(IMPR)=362.833 E(VDW )=1117.839 E(ELEC)=-32384.062 | | E(HARM)=0.000 E(CDIH)=28.273 E(NCS )=0.000 E(NOE )=61.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4532.697 E(kin)=13608.218 temperature=499.378 | | Etotal =-18140.916 grad(E)=39.120 E(BOND)=5160.136 E(ANGL)=3776.375 | | E(DIHE)=3956.140 E(IMPR)=369.009 E(VDW )=1081.705 E(ELEC)=-32582.384 | | E(HARM)=0.000 E(CDIH)=32.479 E(NCS )=0.000 E(NOE )=65.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.146 E(kin)=147.823 temperature=5.425 | | Etotal =152.571 grad(E)=0.447 E(BOND)=125.954 E(ANGL)=58.736 | | E(DIHE)=9.743 E(IMPR)=5.286 E(VDW )=34.530 E(ELEC)=75.774 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4326.710 E(kin)=13747.693 temperature=504.496 | | Etotal =-18074.403 grad(E)=39.265 E(BOND)=5204.977 E(ANGL)=3777.493 | | E(DIHE)=3968.160 E(IMPR)=366.875 E(VDW )=1092.690 E(ELEC)=-32582.569 | | E(HARM)=0.000 E(CDIH)=31.619 E(NCS )=0.000 E(NOE )=66.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=433.186 E(kin)=344.817 temperature=12.654 | | Etotal =255.405 grad(E)=0.848 E(BOND)=203.259 E(ANGL)=92.584 | | E(DIHE)=28.188 E(IMPR)=10.995 E(VDW )=37.571 E(ELEC)=73.573 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4421.682 E(kin)=13904.752 temperature=510.260 | | Etotal =-18326.434 grad(E)=38.448 E(BOND)=4904.660 E(ANGL)=3648.805 | | E(DIHE)=3973.177 E(IMPR)=351.868 E(VDW )=1047.947 E(ELEC)=-32345.829 | | E(HARM)=0.000 E(CDIH)=24.197 E(NCS )=0.000 E(NOE )=68.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4428.908 E(kin)=13631.266 temperature=500.224 | | Etotal =-18060.174 grad(E)=39.067 E(BOND)=5146.332 E(ANGL)=3768.160 | | E(DIHE)=3929.974 E(IMPR)=359.718 E(VDW )=1039.888 E(ELEC)=-32406.552 | | E(HARM)=0.000 E(CDIH)=25.935 E(NCS )=0.000 E(NOE )=76.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.366 E(kin)=124.671 temperature=4.575 | | Etotal =125.959 grad(E)=0.353 E(BOND)=107.575 E(ANGL)=69.385 | | E(DIHE)=19.092 E(IMPR)=8.982 E(VDW )=20.463 E(ELEC)=75.653 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=6.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4360.776 E(kin)=13708.884 temperature=503.072 | | Etotal =-18069.660 grad(E)=39.199 E(BOND)=5185.429 E(ANGL)=3774.382 | | E(DIHE)=3955.432 E(IMPR)=364.490 E(VDW )=1075.089 E(ELEC)=-32523.897 | | E(HARM)=0.000 E(CDIH)=29.724 E(NCS )=0.000 E(NOE )=69.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=357.683 E(kin)=295.735 temperature=10.853 | | Etotal =220.956 grad(E)=0.728 E(BOND)=179.345 E(ANGL)=85.666 | | E(DIHE)=31.229 E(IMPR)=10.903 E(VDW )=41.233 E(ELEC)=111.361 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4415.389 E(kin)=13622.837 temperature=499.914 | | Etotal =-18038.226 grad(E)=39.084 E(BOND)=5137.629 E(ANGL)=3733.355 | | E(DIHE)=3920.645 E(IMPR)=383.804 E(VDW )=1110.227 E(ELEC)=-32410.253 | | E(HARM)=0.000 E(CDIH)=25.765 E(NCS )=0.000 E(NOE )=60.603 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4442.211 E(kin)=13620.257 temperature=499.820 | | Etotal =-18062.468 grad(E)=38.975 E(BOND)=5128.046 E(ANGL)=3755.592 | | E(DIHE)=3937.857 E(IMPR)=370.420 E(VDW )=1092.968 E(ELEC)=-32440.230 | | E(HARM)=0.000 E(CDIH)=29.042 E(NCS )=0.000 E(NOE )=63.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.619 E(kin)=96.487 temperature=3.541 | | Etotal =91.351 grad(E)=0.169 E(BOND)=82.310 E(ANGL)=52.045 | | E(DIHE)=15.261 E(IMPR)=14.315 E(VDW )=37.385 E(ELEC)=71.712 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=3.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4381.135 E(kin)=13686.727 temperature=502.259 | | Etotal =-18067.862 grad(E)=39.143 E(BOND)=5171.083 E(ANGL)=3769.685 | | E(DIHE)=3951.038 E(IMPR)=365.972 E(VDW )=1079.559 E(ELEC)=-32502.980 | | E(HARM)=0.000 E(CDIH)=29.554 E(NCS )=0.000 E(NOE )=68.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=312.048 E(kin)=263.428 temperature=9.667 | | Etotal =196.754 grad(E)=0.643 E(BOND)=162.587 E(ANGL)=79.040 | | E(DIHE)=29.113 E(IMPR)=12.123 E(VDW )=41.042 E(ELEC)=109.083 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=6.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.03893 -0.01255 -0.02880 ang. mom. [amu A/ps] : 532142.84352-447635.81097-485701.50753 kin. ener. [Kcal/mol] : 1.36718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-4988.851 E(kin)=12907.150 temperature=473.651 | | Etotal =-17896.000 grad(E)=38.466 E(BOND)=5033.778 E(ANGL)=3825.910 | | E(DIHE)=3920.645 E(IMPR)=537.325 E(VDW )=1110.227 E(ELEC)=-32410.253 | | E(HARM)=0.000 E(CDIH)=25.765 E(NCS )=0.000 E(NOE )=60.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1167900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5712.221 E(kin)=13054.057 temperature=479.042 | | Etotal =-18766.278 grad(E)=36.343 E(BOND)=4517.678 E(ANGL)=3591.971 | | E(DIHE)=3939.646 E(IMPR)=413.062 E(VDW )=1000.997 E(ELEC)=-32349.623 | | E(HARM)=0.000 E(CDIH)=29.487 E(NCS )=0.000 E(NOE )=90.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5594.715 E(kin)=13029.223 temperature=478.130 | | Etotal =-18623.938 grad(E)=36.447 E(BOND)=4615.697 E(ANGL)=3574.304 | | E(DIHE)=3934.131 E(IMPR)=449.610 E(VDW )=1093.776 E(ELEC)=-32384.766 | | E(HARM)=0.000 E(CDIH)=25.871 E(NCS )=0.000 E(NOE )=67.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.877 E(kin)=164.277 temperature=6.028 | | Etotal =118.801 grad(E)=0.456 E(BOND)=108.444 E(ANGL)=57.715 | | E(DIHE)=12.193 E(IMPR)=24.850 E(VDW )=73.775 E(ELEC)=52.087 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=9.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1168433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5808.602 E(kin)=12959.631 temperature=475.577 | | Etotal =-18768.233 grad(E)=35.978 E(BOND)=4487.430 E(ANGL)=3564.680 | | E(DIHE)=3951.205 E(IMPR)=416.763 E(VDW )=1062.119 E(ELEC)=-32345.061 | | E(HARM)=0.000 E(CDIH)=26.309 E(NCS )=0.000 E(NOE )=68.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5864.998 E(kin)=12952.195 temperature=475.304 | | Etotal =-18817.193 grad(E)=36.246 E(BOND)=4568.738 E(ANGL)=3523.626 | | E(DIHE)=3940.652 E(IMPR)=413.196 E(VDW )=1117.206 E(ELEC)=-32480.619 | | E(HARM)=0.000 E(CDIH)=23.846 E(NCS )=0.000 E(NOE )=76.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.792 E(kin)=80.036 temperature=2.937 | | Etotal =81.274 grad(E)=0.201 E(BOND)=60.774 E(ANGL)=38.520 | | E(DIHE)=13.562 E(IMPR)=10.260 E(VDW )=84.153 E(ELEC)=71.877 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=8.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5729.856 E(kin)=12990.709 temperature=476.717 | | Etotal =-18720.565 grad(E)=36.347 E(BOND)=4592.217 E(ANGL)=3548.965 | | E(DIHE)=3937.392 E(IMPR)=431.403 E(VDW )=1105.491 E(ELEC)=-32432.692 | | E(HARM)=0.000 E(CDIH)=24.858 E(NCS )=0.000 E(NOE )=71.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.690 E(kin)=134.832 temperature=4.948 | | Etotal =140.344 grad(E)=0.367 E(BOND)=90.984 E(ANGL)=55.222 | | E(DIHE)=13.302 E(IMPR)=26.322 E(VDW )=79.997 E(ELEC)=78.972 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=9.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1168402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5754.377 E(kin)=13073.665 temperature=479.761 | | Etotal =-18828.042 grad(E)=36.488 E(BOND)=4565.863 E(ANGL)=3518.711 | | E(DIHE)=3970.337 E(IMPR)=397.171 E(VDW )=985.979 E(ELEC)=-32364.631 | | E(HARM)=0.000 E(CDIH)=38.676 E(NCS )=0.000 E(NOE )=59.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5736.905 E(kin)=12943.098 temperature=474.970 | | Etotal =-18680.003 grad(E)=36.399 E(BOND)=4596.647 E(ANGL)=3542.928 | | E(DIHE)=3958.755 E(IMPR)=406.278 E(VDW )=1083.719 E(ELEC)=-32361.470 | | E(HARM)=0.000 E(CDIH)=23.933 E(NCS )=0.000 E(NOE )=69.207 | | 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)=53.499 E(kin)=85.269 temperature=3.129 | | Etotal =93.222 grad(E)=0.210 E(BOND)=64.641 E(ANGL)=50.522 | | E(DIHE)=19.898 E(IMPR)=6.127 E(VDW )=55.985 E(ELEC)=37.172 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=6.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5732.206 E(kin)=12974.839 temperature=476.135 | | Etotal =-18707.045 grad(E)=36.364 E(BOND)=4593.694 E(ANGL)=3546.952 | | E(DIHE)=3944.513 E(IMPR)=423.028 E(VDW )=1098.234 E(ELEC)=-32408.952 | | E(HARM)=0.000 E(CDIH)=24.550 E(NCS )=0.000 E(NOE )=70.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.766 E(kin)=122.667 temperature=4.501 | | Etotal =128.036 grad(E)=0.324 E(BOND)=83.162 E(ANGL)=53.776 | | E(DIHE)=18.744 E(IMPR)=24.793 E(VDW )=73.597 E(ELEC)=75.800 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=8.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1168517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5846.987 E(kin)=12917.420 temperature=474.028 | | Etotal =-18764.406 grad(E)=36.703 E(BOND)=4580.245 E(ANGL)=3568.736 | | E(DIHE)=3980.249 E(IMPR)=420.245 E(VDW )=997.296 E(ELEC)=-32379.331 | | E(HARM)=0.000 E(CDIH)=17.942 E(NCS )=0.000 E(NOE )=50.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5799.916 E(kin)=12952.104 temperature=475.300 | | Etotal =-18752.020 grad(E)=36.321 E(BOND)=4575.756 E(ANGL)=3538.098 | | E(DIHE)=3967.494 E(IMPR)=413.044 E(VDW )=1028.552 E(ELEC)=-32368.298 | | E(HARM)=0.000 E(CDIH)=24.613 E(NCS )=0.000 E(NOE )=68.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.536 E(kin)=77.150 temperature=2.831 | | Etotal =92.661 grad(E)=0.220 E(BOND)=49.846 E(ANGL)=54.507 | | E(DIHE)=5.824 E(IMPR)=10.230 E(VDW )=34.875 E(ELEC)=55.968 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5749.134 E(kin)=12969.155 temperature=475.926 | | Etotal =-18718.289 grad(E)=36.353 E(BOND)=4589.209 E(ANGL)=3544.739 | | E(DIHE)=3950.258 E(IMPR)=420.532 E(VDW )=1080.813 E(ELEC)=-32398.788 | | E(HARM)=0.000 E(CDIH)=24.566 E(NCS )=0.000 E(NOE )=70.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.184 E(kin)=113.447 temperature=4.163 | | Etotal =121.741 grad(E)=0.302 E(BOND)=76.606 E(ANGL)=54.096 | | E(DIHE)=19.262 E(IMPR)=22.492 E(VDW )=72.642 E(ELEC)=73.499 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=9.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.01815 -0.00688 0.04454 ang. mom. [amu A/ps] : -76874.36087-329333.14701 290017.94810 kin. ener. [Kcal/mol] : 1.28927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-6425.873 E(kin)=12164.496 temperature=446.398 | | Etotal =-18590.369 grad(E)=36.245 E(BOND)=4497.020 E(ANGL)=3657.901 | | E(DIHE)=3980.249 E(IMPR)=588.343 E(VDW )=997.296 E(ELEC)=-32379.331 | | E(HARM)=0.000 E(CDIH)=17.942 E(NCS )=0.000 E(NOE )=50.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7066.789 E(kin)=12193.854 temperature=447.475 | | Etotal =-19260.643 grad(E)=34.965 E(BOND)=4282.388 E(ANGL)=3332.856 | | E(DIHE)=3930.016 E(IMPR)=459.840 E(VDW )=1111.014 E(ELEC)=-32453.630 | | E(HARM)=0.000 E(CDIH)=25.255 E(NCS )=0.000 E(NOE )=51.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6921.256 E(kin)=12338.866 temperature=452.797 | | Etotal =-19260.122 grad(E)=34.576 E(BOND)=4223.022 E(ANGL)=3349.513 | | E(DIHE)=3945.008 E(IMPR)=488.234 E(VDW )=1042.112 E(ELEC)=-32395.638 | | E(HARM)=0.000 E(CDIH)=26.495 E(NCS )=0.000 E(NOE )=61.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.243 E(kin)=123.457 temperature=4.530 | | Etotal =120.943 grad(E)=0.443 E(BOND)=65.511 E(ANGL)=73.676 | | E(DIHE)=28.690 E(IMPR)=28.134 E(VDW )=54.956 E(ELEC)=31.273 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=6.645 | | 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 1166849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7062.252 E(kin)=12340.437 temperature=452.854 | | Etotal =-19402.689 grad(E)=34.415 E(BOND)=4159.362 E(ANGL)=3255.122 | | E(DIHE)=3945.371 E(IMPR)=465.369 E(VDW )=1102.045 E(ELEC)=-32420.953 | | E(HARM)=0.000 E(CDIH)=18.756 E(NCS )=0.000 E(NOE )=72.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7084.202 E(kin)=12263.913 temperature=450.046 | | Etotal =-19348.115 grad(E)=34.439 E(BOND)=4199.939 E(ANGL)=3316.293 | | E(DIHE)=3935.719 E(IMPR)=463.064 E(VDW )=1095.459 E(ELEC)=-32444.354 | | E(HARM)=0.000 E(CDIH)=23.044 E(NCS )=0.000 E(NOE )=62.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.521 E(kin)=59.693 temperature=2.191 | | Etotal =67.747 grad(E)=0.305 E(BOND)=40.572 E(ANGL)=45.079 | | E(DIHE)=12.227 E(IMPR)=10.027 E(VDW )=60.049 E(ELEC)=83.123 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7002.729 E(kin)=12301.390 temperature=451.421 | | Etotal =-19304.119 grad(E)=34.507 E(BOND)=4211.480 E(ANGL)=3332.903 | | E(DIHE)=3940.363 E(IMPR)=475.649 E(VDW )=1068.785 E(ELEC)=-32419.996 | | E(HARM)=0.000 E(CDIH)=24.770 E(NCS )=0.000 E(NOE )=61.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.099 E(kin)=103.956 temperature=3.815 | | Etotal =107.444 grad(E)=0.387 E(BOND)=55.697 E(ANGL)=63.293 | | E(DIHE)=22.536 E(IMPR)=24.585 E(VDW )=63.439 E(ELEC)=67.357 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7045.338 E(kin)=12281.462 temperature=450.690 | | Etotal =-19326.800 grad(E)=34.464 E(BOND)=4219.100 E(ANGL)=3257.755 | | E(DIHE)=3937.173 E(IMPR)=442.753 E(VDW )=1011.194 E(ELEC)=-32297.005 | | E(HARM)=0.000 E(CDIH)=24.014 E(NCS )=0.000 E(NOE )=78.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7027.404 E(kin)=12259.677 temperature=449.891 | | Etotal =-19287.082 grad(E)=34.461 E(BOND)=4208.603 E(ANGL)=3321.280 | | E(DIHE)=3948.957 E(IMPR)=463.844 E(VDW )=1111.518 E(ELEC)=-32433.650 | | E(HARM)=0.000 E(CDIH)=21.712 E(NCS )=0.000 E(NOE )=70.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.234 E(kin)=52.613 temperature=1.931 | | Etotal =56.692 grad(E)=0.153 E(BOND)=44.859 E(ANGL)=40.614 | | E(DIHE)=13.497 E(IMPR)=17.778 E(VDW )=68.941 E(ELEC)=75.300 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=2.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7010.954 E(kin)=12287.486 temperature=450.911 | | Etotal =-19298.440 grad(E)=34.492 E(BOND)=4210.521 E(ANGL)=3329.029 | | E(DIHE)=3943.228 E(IMPR)=471.714 E(VDW )=1083.030 E(ELEC)=-32424.547 | | E(HARM)=0.000 E(CDIH)=23.750 E(NCS )=0.000 E(NOE )=64.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.070 E(kin)=92.271 temperature=3.386 | | Etotal =93.978 grad(E)=0.329 E(BOND)=52.352 E(ANGL)=57.013 | | E(DIHE)=20.389 E(IMPR)=23.222 E(VDW )=68.360 E(ELEC)=70.400 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=6.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7063.729 E(kin)=12334.575 temperature=452.639 | | Etotal =-19398.304 grad(E)=34.260 E(BOND)=4244.801 E(ANGL)=3270.245 | | E(DIHE)=3929.728 E(IMPR)=447.353 E(VDW )=1037.219 E(ELEC)=-32405.089 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=57.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7040.410 E(kin)=12265.877 temperature=450.118 | | Etotal =-19306.287 grad(E)=34.422 E(BOND)=4194.287 E(ANGL)=3310.573 | | E(DIHE)=3938.823 E(IMPR)=456.067 E(VDW )=1019.740 E(ELEC)=-32317.556 | | E(HARM)=0.000 E(CDIH)=23.143 E(NCS )=0.000 E(NOE )=68.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.697 E(kin)=41.558 temperature=1.525 | | Etotal =43.716 grad(E)=0.134 E(BOND)=31.098 E(ANGL)=35.810 | | E(DIHE)=12.455 E(IMPR)=7.314 E(VDW )=20.834 E(ELEC)=51.687 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=10.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7018.318 E(kin)=12282.083 temperature=450.713 | | Etotal =-19300.401 grad(E)=34.474 E(BOND)=4206.463 E(ANGL)=3324.415 | | E(DIHE)=3942.127 E(IMPR)=467.802 E(VDW )=1067.207 E(ELEC)=-32397.799 | | E(HARM)=0.000 E(CDIH)=23.599 E(NCS )=0.000 E(NOE )=65.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.163 E(kin)=83.095 temperature=3.049 | | Etotal =84.340 grad(E)=0.294 E(BOND)=48.443 E(ANGL)=53.126 | | E(DIHE)=18.821 E(IMPR)=21.534 E(VDW )=66.063 E(ELEC)=80.816 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=8.297 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.01883 -0.01841 0.01865 ang. mom. [amu A/ps] :-259786.12064-439615.53125-100066.93246 kin. ener. [Kcal/mol] : 0.56891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-7679.953 E(kin)=11525.758 temperature=422.958 | | Etotal =-19205.711 grad(E)=33.921 E(BOND)=4172.926 E(ANGL)=3355.772 | | E(DIHE)=3929.728 E(IMPR)=626.294 E(VDW )=1037.219 E(ELEC)=-32405.089 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=57.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8329.446 E(kin)=11549.867 temperature=423.843 | | Etotal =-19879.313 grad(E)=33.045 E(BOND)=3986.651 E(ANGL)=3076.240 | | E(DIHE)=3924.218 E(IMPR)=500.143 E(VDW )=997.813 E(ELEC)=-32449.987 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=69.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8093.197 E(kin)=11660.510 temperature=427.903 | | Etotal =-19753.707 grad(E)=33.045 E(BOND)=3971.789 E(ANGL)=3147.359 | | E(DIHE)=3935.512 E(IMPR)=521.664 E(VDW )=1043.405 E(ELEC)=-32463.108 | | E(HARM)=0.000 E(CDIH)=22.567 E(NCS )=0.000 E(NOE )=67.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.941 E(kin)=82.878 temperature=3.041 | | Etotal =172.506 grad(E)=0.316 E(BOND)=63.243 E(ANGL)=67.395 | | E(DIHE)=6.955 E(IMPR)=31.365 E(VDW )=14.150 E(ELEC)=65.278 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=10.552 | | 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 1164336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8414.522 E(kin)=11528.238 temperature=423.049 | | Etotal =-19942.761 grad(E)=32.782 E(BOND)=3974.328 E(ANGL)=3123.131 | | E(DIHE)=3941.690 E(IMPR)=486.396 E(VDW )=1140.155 E(ELEC)=-32686.163 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=61.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8336.660 E(kin)=11590.251 temperature=425.325 | | Etotal =-19926.911 grad(E)=32.864 E(BOND)=3944.090 E(ANGL)=3137.188 | | E(DIHE)=3928.457 E(IMPR)=494.180 E(VDW )=1078.960 E(ELEC)=-32596.129 | | E(HARM)=0.000 E(CDIH)=21.741 E(NCS )=0.000 E(NOE )=64.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.914 E(kin)=74.421 temperature=2.731 | | Etotal =92.024 grad(E)=0.281 E(BOND)=57.794 E(ANGL)=47.773 | | E(DIHE)=9.677 E(IMPR)=23.533 E(VDW )=44.791 E(ELEC)=82.738 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8214.929 E(kin)=11625.380 temperature=426.614 | | Etotal =-19840.309 grad(E)=32.954 E(BOND)=3957.940 E(ANGL)=3142.273 | | E(DIHE)=3931.985 E(IMPR)=507.922 E(VDW )=1061.182 E(ELEC)=-32529.618 | | E(HARM)=0.000 E(CDIH)=22.154 E(NCS )=0.000 E(NOE )=65.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.188 E(kin)=86.242 temperature=3.165 | | Etotal =163.136 grad(E)=0.312 E(BOND)=62.143 E(ANGL)=58.635 | | E(DIHE)=9.135 E(IMPR)=30.946 E(VDW )=37.673 E(ELEC)=99.885 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=8.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1163901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8500.834 E(kin)=11635.237 temperature=426.976 | | Etotal =-20136.071 grad(E)=32.333 E(BOND)=3901.252 E(ANGL)=3010.281 | | E(DIHE)=3924.496 E(IMPR)=465.481 E(VDW )=1136.541 E(ELEC)=-32662.897 | | E(HARM)=0.000 E(CDIH)=33.130 E(NCS )=0.000 E(NOE )=55.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8489.227 E(kin)=11592.928 temperature=425.423 | | Etotal =-20082.154 grad(E)=32.782 E(BOND)=3928.366 E(ANGL)=3076.088 | | E(DIHE)=3930.115 E(IMPR)=469.972 E(VDW )=1119.033 E(ELEC)=-32697.598 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=70.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.347 E(kin)=72.267 temperature=2.652 | | Etotal =91.137 grad(E)=0.306 E(BOND)=55.553 E(ANGL)=57.423 | | E(DIHE)=8.040 E(IMPR)=15.599 E(VDW )=54.488 E(ELEC)=76.951 | | E(HARM)=0.000 E(CDIH)=4.941 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8306.361 E(kin)=11614.563 temperature=426.217 | | Etotal =-19920.924 grad(E)=32.897 E(BOND)=3948.082 E(ANGL)=3120.212 | | E(DIHE)=3931.361 E(IMPR)=495.272 E(VDW )=1080.466 E(ELEC)=-32585.612 | | E(HARM)=0.000 E(CDIH)=21.914 E(NCS )=0.000 E(NOE )=67.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.336 E(kin)=83.267 temperature=3.056 | | Etotal =183.053 grad(E)=0.320 E(BOND)=61.624 E(ANGL)=66.065 | | E(DIHE)=8.830 E(IMPR)=32.243 E(VDW )=51.764 E(ELEC)=122.048 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=8.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8490.848 E(kin)=11552.712 temperature=423.947 | | Etotal =-20043.560 grad(E)=32.652 E(BOND)=3979.385 E(ANGL)=3103.616 | | E(DIHE)=3915.476 E(IMPR)=485.303 E(VDW )=1012.821 E(ELEC)=-32632.543 | | E(HARM)=0.000 E(CDIH)=24.006 E(NCS )=0.000 E(NOE )=68.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8461.251 E(kin)=11579.579 temperature=424.933 | | Etotal =-20040.830 grad(E)=32.806 E(BOND)=3926.302 E(ANGL)=3094.234 | | E(DIHE)=3929.646 E(IMPR)=497.508 E(VDW )=1047.786 E(ELEC)=-32625.967 | | E(HARM)=0.000 E(CDIH)=23.456 E(NCS )=0.000 E(NOE )=66.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.259 E(kin)=68.276 temperature=2.506 | | Etotal =79.696 grad(E)=0.256 E(BOND)=52.055 E(ANGL)=43.006 | | E(DIHE)=15.000 E(IMPR)=16.077 E(VDW )=56.034 E(ELEC)=45.684 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=11.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8345.084 E(kin)=11605.817 temperature=425.896 | | Etotal =-19950.900 grad(E)=32.874 E(BOND)=3942.637 E(ANGL)=3113.717 | | E(DIHE)=3930.933 E(IMPR)=495.831 E(VDW )=1072.296 E(ELEC)=-32595.701 | | E(HARM)=0.000 E(CDIH)=22.300 E(NCS )=0.000 E(NOE )=67.087 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.713 E(kin)=81.209 temperature=2.980 | | Etotal =171.508 grad(E)=0.308 E(BOND)=60.121 E(ANGL)=62.148 | | E(DIHE)=10.736 E(IMPR)=29.073 E(VDW )=54.725 E(ELEC)=109.539 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=9.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.01118 0.03927 -0.01814 ang. mom. [amu A/ps] : 49189.69116-473124.89295 11791.29096 kin. ener. [Kcal/mol] : 1.09060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-8988.747 E(kin)=10841.977 temperature=397.866 | | Etotal =-19830.724 grad(E)=32.396 E(BOND)=3913.832 E(ANGL)=3187.885 | | E(DIHE)=3915.476 E(IMPR)=679.424 E(VDW )=1012.821 E(ELEC)=-32632.543 | | E(HARM)=0.000 E(CDIH)=24.006 E(NCS )=0.000 E(NOE )=68.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1163999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9635.164 E(kin)=10932.583 temperature=401.191 | | Etotal =-20567.747 grad(E)=31.375 E(BOND)=3786.044 E(ANGL)=2928.180 | | E(DIHE)=3915.190 E(IMPR)=491.378 E(VDW )=1074.985 E(ELEC)=-32854.921 | | E(HARM)=0.000 E(CDIH)=31.245 E(NCS )=0.000 E(NOE )=60.153 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9379.719 E(kin)=10979.923 temperature=402.928 | | Etotal =-20359.642 grad(E)=31.556 E(BOND)=3773.515 E(ANGL)=2983.473 | | E(DIHE)=3912.903 E(IMPR)=544.959 E(VDW )=1088.913 E(ELEC)=-32753.535 | | E(HARM)=0.000 E(CDIH)=23.807 E(NCS )=0.000 E(NOE )=66.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.753 E(kin)=71.566 temperature=2.626 | | Etotal =155.644 grad(E)=0.222 E(BOND)=53.588 E(ANGL)=56.535 | | E(DIHE)=9.469 E(IMPR)=48.353 E(VDW )=44.408 E(ELEC)=67.804 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=6.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9580.069 E(kin)=10910.319 temperature=400.374 | | Etotal =-20490.387 grad(E)=31.359 E(BOND)=3811.992 E(ANGL)=2897.190 | | E(DIHE)=3954.108 E(IMPR)=496.533 E(VDW )=1116.982 E(ELEC)=-32871.280 | | E(HARM)=0.000 E(CDIH)=26.874 E(NCS )=0.000 E(NOE )=77.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9607.075 E(kin)=10892.790 temperature=399.730 | | Etotal =-20499.865 grad(E)=31.371 E(BOND)=3742.294 E(ANGL)=2939.630 | | E(DIHE)=3929.736 E(IMPR)=499.307 E(VDW )=1132.310 E(ELEC)=-32838.468 | | E(HARM)=0.000 E(CDIH)=25.863 E(NCS )=0.000 E(NOE )=69.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.652 E(kin)=50.912 temperature=1.868 | | Etotal =53.179 grad(E)=0.175 E(BOND)=62.165 E(ANGL)=46.282 | | E(DIHE)=7.861 E(IMPR)=8.693 E(VDW )=52.023 E(ELEC)=74.852 | | E(HARM)=0.000 E(CDIH)=5.425 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9493.397 E(kin)=10936.356 temperature=401.329 | | Etotal =-20429.754 grad(E)=31.464 E(BOND)=3757.905 E(ANGL)=2961.552 | | E(DIHE)=3921.320 E(IMPR)=522.133 E(VDW )=1110.611 E(ELEC)=-32796.002 | | E(HARM)=0.000 E(CDIH)=24.835 E(NCS )=0.000 E(NOE )=67.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.440 E(kin)=75.861 temperature=2.784 | | Etotal =135.802 grad(E)=0.220 E(BOND)=60.098 E(ANGL)=56.122 | | E(DIHE)=12.107 E(IMPR)=41.567 E(VDW )=53.010 E(ELEC)=83.087 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=6.747 | | 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 1162659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9798.593 E(kin)=10913.641 temperature=400.495 | | Etotal =-20712.234 grad(E)=31.194 E(BOND)=3707.022 E(ANGL)=2907.604 | | E(DIHE)=3922.523 E(IMPR)=527.777 E(VDW )=1149.294 E(ELEC)=-33022.947 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=76.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9724.442 E(kin)=10926.833 temperature=400.980 | | Etotal =-20651.276 grad(E)=31.285 E(BOND)=3729.611 E(ANGL)=2946.726 | | E(DIHE)=3933.761 E(IMPR)=512.715 E(VDW )=1151.260 E(ELEC)=-33018.834 | | E(HARM)=0.000 E(CDIH)=22.918 E(NCS )=0.000 E(NOE )=70.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.996 E(kin)=51.821 temperature=1.902 | | Etotal =65.649 grad(E)=0.170 E(BOND)=56.648 E(ANGL)=34.020 | | E(DIHE)=13.200 E(IMPR)=18.437 E(VDW )=49.760 E(ELEC)=91.165 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=10.773 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9570.412 E(kin)=10933.182 temperature=401.213 | | Etotal =-20503.594 grad(E)=31.404 E(BOND)=3748.474 E(ANGL)=2956.610 | | E(DIHE)=3925.467 E(IMPR)=518.994 E(VDW )=1124.161 E(ELEC)=-32870.279 | | E(HARM)=0.000 E(CDIH)=24.196 E(NCS )=0.000 E(NOE )=68.784 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.422 E(kin)=68.934 temperature=2.530 | | Etotal =156.959 grad(E)=0.221 E(BOND)=60.460 E(ANGL)=50.343 | | E(DIHE)=13.791 E(IMPR)=35.845 E(VDW )=55.371 E(ELEC)=135.672 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=8.404 | | 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 1163779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9933.239 E(kin)=10812.410 temperature=396.781 | | Etotal =-20745.648 grad(E)=31.372 E(BOND)=3769.376 E(ANGL)=2936.692 | | E(DIHE)=3920.888 E(IMPR)=515.107 E(VDW )=1268.129 E(ELEC)=-33233.202 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=62.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9872.405 E(kin)=10914.549 temperature=400.529 | | Etotal =-20786.954 grad(E)=31.204 E(BOND)=3723.280 E(ANGL)=2919.738 | | E(DIHE)=3925.711 E(IMPR)=512.893 E(VDW )=1199.993 E(ELEC)=-33159.197 | | E(HARM)=0.000 E(CDIH)=20.288 E(NCS )=0.000 E(NOE )=70.341 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.962 E(kin)=33.795 temperature=1.240 | | Etotal =50.908 grad(E)=0.122 E(BOND)=31.110 E(ANGL)=34.723 | | E(DIHE)=9.396 E(IMPR)=15.950 E(VDW )=30.732 E(ELEC)=62.836 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=8.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9645.910 E(kin)=10928.524 temperature=401.042 | | Etotal =-20574.434 grad(E)=31.354 E(BOND)=3742.175 E(ANGL)=2947.392 | | E(DIHE)=3925.528 E(IMPR)=517.468 E(VDW )=1143.119 E(ELEC)=-32942.509 | | E(HARM)=0.000 E(CDIH)=23.219 E(NCS )=0.000 E(NOE )=69.173 | | 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 200 steps ----------------------- | E(kin)+E(total)=204.986 E(kin)=62.566 temperature=2.296 | | Etotal =184.878 grad(E)=0.219 E(BOND)=55.700 E(ANGL)=49.569 | | E(DIHE)=12.835 E(IMPR)=32.160 E(VDW )=60.115 E(ELEC)=174.481 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=8.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.01346 0.06030 0.06236 ang. mom. [amu A/ps] :-376448.23324 -16816.10944 -64038.56824 kin. ener. [Kcal/mol] : 4.20892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-10363.027 E(kin)=10155.804 temperature=372.685 | | Etotal =-20518.831 grad(E)=31.233 E(BOND)=3710.007 E(ANGL)=3016.835 | | E(DIHE)=3920.888 E(IMPR)=721.150 E(VDW )=1268.129 E(ELEC)=-33233.202 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=62.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11193.349 E(kin)=10143.771 temperature=372.244 | | Etotal =-21337.121 grad(E)=30.456 E(BOND)=3648.689 E(ANGL)=2800.220 | | E(DIHE)=3952.376 E(IMPR)=506.625 E(VDW )=1102.812 E(ELEC)=-33443.809 | | E(HARM)=0.000 E(CDIH)=24.648 E(NCS )=0.000 E(NOE )=71.319 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10877.592 E(kin)=10320.292 temperature=378.721 | | Etotal =-21197.884 grad(E)=30.355 E(BOND)=3584.107 E(ANGL)=2793.099 | | E(DIHE)=3952.765 E(IMPR)=558.099 E(VDW )=1156.874 E(ELEC)=-33328.854 | | E(HARM)=0.000 E(CDIH)=22.034 E(NCS )=0.000 E(NOE )=63.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=252.705 E(kin)=70.775 temperature=2.597 | | Etotal =212.027 grad(E)=0.312 E(BOND)=53.109 E(ANGL)=63.660 | | E(DIHE)=12.357 E(IMPR)=43.838 E(VDW )=59.935 E(ELEC)=63.618 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11316.914 E(kin)=10199.026 temperature=374.271 | | Etotal =-21515.940 grad(E)=30.198 E(BOND)=3699.348 E(ANGL)=2690.550 | | E(DIHE)=3955.867 E(IMPR)=490.963 E(VDW )=1224.224 E(ELEC)=-33673.253 | | E(HARM)=0.000 E(CDIH)=30.922 E(NCS )=0.000 E(NOE )=65.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11224.248 E(kin)=10234.561 temperature=375.575 | | Etotal =-21458.809 grad(E)=30.154 E(BOND)=3552.694 E(ANGL)=2744.602 | | E(DIHE)=3955.519 E(IMPR)=510.538 E(VDW )=1210.447 E(ELEC)=-33523.686 | | E(HARM)=0.000 E(CDIH)=23.513 E(NCS )=0.000 E(NOE )=67.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.245 E(kin)=51.545 temperature=1.892 | | Etotal =79.651 grad(E)=0.308 E(BOND)=44.352 E(ANGL)=47.320 | | E(DIHE)=12.788 E(IMPR)=24.367 E(VDW )=42.733 E(ELEC)=83.562 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=3.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11050.920 E(kin)=10277.426 temperature=377.148 | | Etotal =-21328.346 grad(E)=30.254 E(BOND)=3568.401 E(ANGL)=2768.850 | | E(DIHE)=3954.142 E(IMPR)=534.319 E(VDW )=1183.661 E(ELEC)=-33426.270 | | E(HARM)=0.000 E(CDIH)=22.774 E(NCS )=0.000 E(NOE )=65.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.465 E(kin)=75.302 temperature=2.763 | | Etotal =206.568 grad(E)=0.326 E(BOND)=51.386 E(ANGL)=61.105 | | E(DIHE)=12.649 E(IMPR)=42.699 E(VDW )=58.538 E(ELEC)=122.494 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11512.425 E(kin)=10288.699 temperature=377.562 | | Etotal =-21801.124 grad(E)=29.635 E(BOND)=3560.464 E(ANGL)=2669.927 | | E(DIHE)=3907.361 E(IMPR)=482.965 E(VDW )=1398.028 E(ELEC)=-33910.330 | | E(HARM)=0.000 E(CDIH)=17.664 E(NCS )=0.000 E(NOE )=72.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11407.177 E(kin)=10243.109 temperature=375.889 | | Etotal =-21650.287 grad(E)=30.044 E(BOND)=3542.364 E(ANGL)=2725.692 | | E(DIHE)=3932.478 E(IMPR)=500.189 E(VDW )=1263.905 E(ELEC)=-33698.989 | | E(HARM)=0.000 E(CDIH)=21.586 E(NCS )=0.000 E(NOE )=62.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.625 E(kin)=51.705 temperature=1.897 | | Etotal =89.654 grad(E)=0.299 E(BOND)=45.972 E(ANGL)=42.421 | | E(DIHE)=14.489 E(IMPR)=22.058 E(VDW )=46.127 E(ELEC)=76.664 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=4.637 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11169.673 E(kin)=10265.987 temperature=376.729 | | Etotal =-21435.660 grad(E)=30.184 E(BOND)=3559.722 E(ANGL)=2754.464 | | E(DIHE)=3946.921 E(IMPR)=522.942 E(VDW )=1210.409 E(ELEC)=-33517.177 | | E(HARM)=0.000 E(CDIH)=22.378 E(NCS )=0.000 E(NOE )=64.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=268.285 E(kin)=70.236 temperature=2.577 | | Etotal =232.720 grad(E)=0.332 E(BOND)=51.141 E(ANGL)=59.186 | | E(DIHE)=16.762 E(IMPR)=40.454 E(VDW )=66.518 E(ELEC)=168.791 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=4.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11541.645 E(kin)=10179.981 temperature=373.572 | | Etotal =-21721.626 grad(E)=29.753 E(BOND)=3563.372 E(ANGL)=2646.733 | | E(DIHE)=3929.148 E(IMPR)=529.883 E(VDW )=1394.501 E(ELEC)=-33857.811 | | E(HARM)=0.000 E(CDIH)=15.674 E(NCS )=0.000 E(NOE )=56.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11570.803 E(kin)=10220.135 temperature=375.046 | | Etotal =-21790.938 grad(E)=29.893 E(BOND)=3528.145 E(ANGL)=2685.475 | | E(DIHE)=3923.156 E(IMPR)=500.020 E(VDW )=1417.633 E(ELEC)=-33936.134 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=70.159 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.000 E(kin)=50.728 temperature=1.862 | | Etotal =57.774 grad(E)=0.216 E(BOND)=39.964 E(ANGL)=35.108 | | E(DIHE)=12.366 E(IMPR)=17.660 E(VDW )=40.688 E(ELEC)=68.659 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=6.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11269.955 E(kin)=10254.524 temperature=376.308 | | Etotal =-21524.479 grad(E)=30.112 E(BOND)=3551.828 E(ANGL)=2737.217 | | E(DIHE)=3940.980 E(IMPR)=517.212 E(VDW )=1262.215 E(ELEC)=-33621.916 | | E(HARM)=0.000 E(CDIH)=21.935 E(NCS )=0.000 E(NOE )=66.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=290.588 E(kin)=68.829 temperature=2.526 | | Etotal =255.186 grad(E)=0.332 E(BOND)=50.476 E(ANGL)=61.869 | | E(DIHE)=18.837 E(IMPR)=37.468 E(VDW )=108.554 E(ELEC)=235.493 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=5.747 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.00928 0.01172 -0.03543 ang. mom. [amu A/ps] :-168611.20381 -11299.00252 160714.32112 kin. ener. [Kcal/mol] : 0.80769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-11773.857 E(kin)=9713.153 temperature=356.441 | | Etotal =-21487.009 grad(E)=29.705 E(BOND)=3508.898 E(ANGL)=2723.870 | | E(DIHE)=3929.148 E(IMPR)=741.836 E(VDW )=1394.501 E(ELEC)=-33857.811 | | E(HARM)=0.000 E(CDIH)=15.674 E(NCS )=0.000 E(NOE )=56.875 | | 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 1173860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12805.077 E(kin)=9600.046 temperature=352.291 | | Etotal =-22405.124 grad(E)=29.000 E(BOND)=3384.173 E(ANGL)=2577.105 | | E(DIHE)=3918.188 E(IMPR)=511.900 E(VDW )=1348.646 E(ELEC)=-34219.360 | | E(HARM)=0.000 E(CDIH)=17.863 E(NCS )=0.000 E(NOE )=56.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12398.762 E(kin)=9663.078 temperature=354.604 | | Etotal =-22061.840 grad(E)=29.267 E(BOND)=3400.050 E(ANGL)=2640.598 | | E(DIHE)=3926.999 E(IMPR)=536.175 E(VDW )=1394.983 E(ELEC)=-34046.736 | | E(HARM)=0.000 E(CDIH)=20.035 E(NCS )=0.000 E(NOE )=66.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=287.689 E(kin)=62.327 temperature=2.287 | | Etotal =243.283 grad(E)=0.268 E(BOND)=60.948 E(ANGL)=35.416 | | E(DIHE)=8.804 E(IMPR)=53.060 E(VDW )=19.801 E(ELEC)=135.564 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=7.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12883.541 E(kin)=9548.960 temperature=350.416 | | Etotal =-22432.502 grad(E)=28.876 E(BOND)=3452.900 E(ANGL)=2537.445 | | E(DIHE)=3931.158 E(IMPR)=493.720 E(VDW )=1422.310 E(ELEC)=-34344.607 | | E(HARM)=0.000 E(CDIH)=21.605 E(NCS )=0.000 E(NOE )=52.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12833.348 E(kin)=9544.395 temperature=350.249 | | Etotal =-22377.744 grad(E)=28.930 E(BOND)=3352.615 E(ANGL)=2578.315 | | E(DIHE)=3936.075 E(IMPR)=513.697 E(VDW )=1400.307 E(ELEC)=-34240.131 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=61.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.093 E(kin)=44.354 temperature=1.628 | | Etotal =51.556 grad(E)=0.141 E(BOND)=48.981 E(ANGL)=37.864 | | E(DIHE)=7.985 E(IMPR)=24.749 E(VDW )=38.818 E(ELEC)=56.032 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=6.365 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12616.055 E(kin)=9603.736 temperature=352.426 | | Etotal =-22219.792 grad(E)=29.099 E(BOND)=3376.332 E(ANGL)=2609.456 | | E(DIHE)=3931.537 E(IMPR)=524.936 E(VDW )=1397.645 E(ELEC)=-34143.434 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=63.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=298.271 E(kin)=80.295 temperature=2.947 | | Etotal =236.371 grad(E)=0.273 E(BOND)=60.162 E(ANGL)=48.102 | | E(DIHE)=9.551 E(IMPR)=42.898 E(VDW )=30.928 E(ELEC)=141.806 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13024.723 E(kin)=9591.951 temperature=351.994 | | Etotal =-22616.673 grad(E)=28.522 E(BOND)=3287.118 E(ANGL)=2507.383 | | E(DIHE)=3981.571 E(IMPR)=472.882 E(VDW )=1299.551 E(ELEC)=-34253.606 | | E(HARM)=0.000 E(CDIH)=26.766 E(NCS )=0.000 E(NOE )=61.663 | | 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)=-12969.916 E(kin)=9555.567 temperature=350.659 | | Etotal =-22525.483 grad(E)=28.819 E(BOND)=3331.042 E(ANGL)=2528.633 | | E(DIHE)=3960.054 E(IMPR)=495.113 E(VDW )=1386.007 E(ELEC)=-34313.942 | | E(HARM)=0.000 E(CDIH)=21.738 E(NCS )=0.000 E(NOE )=65.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.833 E(kin)=43.404 temperature=1.593 | | Etotal =60.131 grad(E)=0.121 E(BOND)=45.101 E(ANGL)=23.778 | | E(DIHE)=15.371 E(IMPR)=25.182 E(VDW )=57.617 E(ELEC)=65.741 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=10.101 | | 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)=-12734.009 E(kin)=9587.680 temperature=351.837 | | Etotal =-22321.689 grad(E)=29.006 E(BOND)=3361.235 E(ANGL)=2582.515 | | E(DIHE)=3941.042 E(IMPR)=514.995 E(VDW )=1393.766 E(ELEC)=-34200.270 | | E(HARM)=0.000 E(CDIH)=20.602 E(NCS )=0.000 E(NOE )=64.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=296.761 E(kin)=73.769 temperature=2.707 | | Etotal =243.349 grad(E)=0.268 E(BOND)=59.555 E(ANGL)=56.415 | | E(DIHE)=17.897 E(IMPR)=40.445 E(VDW )=42.123 E(ELEC)=145.970 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=8.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13131.075 E(kin)=9533.429 temperature=349.846 | | Etotal =-22664.503 grad(E)=28.785 E(BOND)=3390.171 E(ANGL)=2555.295 | | E(DIHE)=3946.602 E(IMPR)=511.570 E(VDW )=1359.248 E(ELEC)=-34500.486 | | E(HARM)=0.000 E(CDIH)=19.702 E(NCS )=0.000 E(NOE )=53.395 | | 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)=-13040.485 E(kin)=9550.604 temperature=350.476 | | Etotal =-22591.089 grad(E)=28.791 E(BOND)=3324.684 E(ANGL)=2568.805 | | E(DIHE)=3950.324 E(IMPR)=503.830 E(VDW )=1353.241 E(ELEC)=-34369.676 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=57.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.248 E(kin)=30.838 temperature=1.132 | | Etotal =54.852 grad(E)=0.119 E(BOND)=41.359 E(ANGL)=29.654 | | E(DIHE)=14.508 E(IMPR)=20.351 E(VDW )=41.265 E(ELEC)=85.882 | | E(HARM)=0.000 E(CDIH)=3.807 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12810.628 E(kin)=9578.411 temperature=351.497 | | Etotal =-22389.039 grad(E)=28.952 E(BOND)=3352.098 E(ANGL)=2579.088 | | E(DIHE)=3943.363 E(IMPR)=512.204 E(VDW )=1383.635 E(ELEC)=-34242.621 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=62.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=289.780 E(kin)=67.652 temperature=2.483 | | Etotal =242.434 grad(E)=0.257 E(BOND)=57.778 E(ANGL)=51.401 | | E(DIHE)=17.578 E(IMPR)=36.794 E(VDW )=45.436 E(ELEC)=152.333 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=8.046 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.03517 0.02618 0.03774 ang. mom. [amu A/ps] :-217419.37787-177908.36346-433311.34510 kin. ener. [Kcal/mol] : 1.82835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-13536.802 E(kin)=8896.084 temperature=326.458 | | Etotal =-22432.886 grad(E)=28.843 E(BOND)=3341.124 E(ANGL)=2631.332 | | E(DIHE)=3946.602 E(IMPR)=716.198 E(VDW )=1359.248 E(ELEC)=-34500.486 | | E(HARM)=0.000 E(CDIH)=19.702 E(NCS )=0.000 E(NOE )=53.395 | | 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 1176739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14366.344 E(kin)=8980.713 temperature=329.563 | | Etotal =-23347.057 grad(E)=27.602 E(BOND)=3145.874 E(ANGL)=2333.180 | | E(DIHE)=3960.503 E(IMPR)=500.073 E(VDW )=1404.111 E(ELEC)=-34775.621 | | E(HARM)=0.000 E(CDIH)=21.368 E(NCS )=0.000 E(NOE )=63.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14089.016 E(kin)=8958.627 temperature=328.753 | | Etotal =-23047.643 grad(E)=28.085 E(BOND)=3197.117 E(ANGL)=2457.246 | | E(DIHE)=3949.023 E(IMPR)=529.237 E(VDW )=1381.064 E(ELEC)=-34646.874 | | E(HARM)=0.000 E(CDIH)=22.156 E(NCS )=0.000 E(NOE )=63.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=254.630 E(kin)=74.982 temperature=2.752 | | Etotal =202.561 grad(E)=0.241 E(BOND)=48.010 E(ANGL)=65.390 | | E(DIHE)=13.218 E(IMPR)=49.742 E(VDW )=41.739 E(ELEC)=109.272 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14548.040 E(kin)=8911.143 temperature=327.010 | | Etotal =-23459.183 grad(E)=27.610 E(BOND)=3193.593 E(ANGL)=2312.536 | | E(DIHE)=3933.346 E(IMPR)=470.243 E(VDW )=1524.362 E(ELEC)=-34976.925 | | E(HARM)=0.000 E(CDIH)=17.303 E(NCS )=0.000 E(NOE )=66.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14467.616 E(kin)=8877.560 temperature=325.778 | | Etotal =-23345.176 grad(E)=27.786 E(BOND)=3157.673 E(ANGL)=2371.631 | | E(DIHE)=3944.347 E(IMPR)=493.430 E(VDW )=1493.350 E(ELEC)=-34887.054 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=59.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.286 E(kin)=35.043 temperature=1.286 | | Etotal =46.821 grad(E)=0.103 E(BOND)=26.405 E(ANGL)=33.806 | | E(DIHE)=15.225 E(IMPR)=20.368 E(VDW )=31.975 E(ELEC)=61.927 | | E(HARM)=0.000 E(CDIH)=2.960 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14278.316 E(kin)=8918.093 temperature=327.265 | | Etotal =-23196.409 grad(E)=27.936 E(BOND)=3177.395 E(ANGL)=2414.439 | | E(DIHE)=3946.685 E(IMPR)=511.333 E(VDW )=1437.207 E(ELEC)=-34766.964 | | E(HARM)=0.000 E(CDIH)=21.885 E(NCS )=0.000 E(NOE )=61.611 | | 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 100 steps ----------------------- | E(kin)+E(total)=262.375 E(kin)=71.191 temperature=2.612 | | Etotal =209.149 grad(E)=0.238 E(BOND)=43.475 E(ANGL)=67.393 | | E(DIHE)=14.447 E(IMPR)=42.013 E(VDW )=67.337 E(ELEC)=149.363 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=4.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1178919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14736.189 E(kin)=8861.760 temperature=325.198 | | Etotal =-23597.948 grad(E)=27.546 E(BOND)=3082.763 E(ANGL)=2344.374 | | E(DIHE)=3931.513 E(IMPR)=484.647 E(VDW )=1597.611 E(ELEC)=-35134.832 | | E(HARM)=0.000 E(CDIH)=24.488 E(NCS )=0.000 E(NOE )=71.487 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14664.792 E(kin)=8878.079 temperature=325.797 | | Etotal =-23542.871 grad(E)=27.655 E(BOND)=3146.599 E(ANGL)=2389.167 | | E(DIHE)=3925.359 E(IMPR)=472.650 E(VDW )=1562.234 E(ELEC)=-35127.028 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=70.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.080 E(kin)=31.344 temperature=1.150 | | Etotal =54.740 grad(E)=0.109 E(BOND)=39.901 E(ANGL)=34.733 | | E(DIHE)=8.028 E(IMPR)=12.647 E(VDW )=17.932 E(ELEC)=59.246 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=3.664 | | 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)=-14407.141 E(kin)=8904.755 temperature=326.776 | | Etotal =-23311.896 grad(E)=27.842 E(BOND)=3167.130 E(ANGL)=2406.015 | | E(DIHE)=3939.576 E(IMPR)=498.439 E(VDW )=1478.883 E(ELEC)=-34886.985 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=64.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=283.079 E(kin)=63.734 temperature=2.339 | | Etotal =238.402 grad(E)=0.243 E(BOND)=44.738 E(ANGL)=59.765 | | E(DIHE)=16.177 E(IMPR)=39.529 E(VDW )=81.264 E(ELEC)=211.786 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14684.271 E(kin)=8894.855 temperature=326.413 | | Etotal =-23579.127 grad(E)=27.508 E(BOND)=3099.890 E(ANGL)=2336.323 | | E(DIHE)=3964.536 E(IMPR)=473.297 E(VDW )=1573.868 E(ELEC)=-35118.058 | | E(HARM)=0.000 E(CDIH)=23.531 E(NCS )=0.000 E(NOE )=67.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14711.604 E(kin)=8851.431 temperature=324.819 | | Etotal =-23563.035 grad(E)=27.602 E(BOND)=3131.956 E(ANGL)=2360.066 | | E(DIHE)=3938.156 E(IMPR)=468.504 E(VDW )=1574.411 E(ELEC)=-35119.656 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=63.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.758 E(kin)=29.656 temperature=1.088 | | Etotal =37.312 grad(E)=0.127 E(BOND)=35.369 E(ANGL)=29.934 | | E(DIHE)=8.661 E(IMPR)=19.725 E(VDW )=8.916 E(ELEC)=27.080 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=3.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14483.257 E(kin)=8891.424 temperature=326.287 | | Etotal =-23374.681 grad(E)=27.782 E(BOND)=3158.336 E(ANGL)=2394.528 | | E(DIHE)=3939.221 E(IMPR)=490.955 E(VDW )=1502.765 E(ELEC)=-34945.153 | | E(HARM)=0.000 E(CDIH)=20.353 E(NCS )=0.000 E(NOE )=64.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=278.630 E(kin)=61.641 temperature=2.262 | | Etotal =234.095 grad(E)=0.243 E(BOND)=45.231 E(ANGL)=57.435 | | E(DIHE)=14.677 E(IMPR)=37.911 E(VDW )=81.754 E(ELEC)=209.699 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.01447 0.00295 -0.01295 ang. mom. [amu A/ps] : 295117.43324 -91585.88077 164385.26133 kin. ener. [Kcal/mol] : 0.21065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-15162.557 E(kin)=8205.150 temperature=301.103 | | Etotal =-23367.707 grad(E)=27.654 E(BOND)=3055.740 E(ANGL)=2407.136 | | E(DIHE)=3964.536 E(IMPR)=658.054 E(VDW )=1573.868 E(ELEC)=-35118.058 | | E(HARM)=0.000 E(CDIH)=23.531 E(NCS )=0.000 E(NOE )=67.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1185134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15990.257 E(kin)=8252.884 temperature=302.854 | | Etotal =-24243.141 grad(E)=26.707 E(BOND)=2973.120 E(ANGL)=2248.288 | | E(DIHE)=3932.437 E(IMPR)=439.340 E(VDW )=1621.537 E(ELEC)=-35541.052 | | E(HARM)=0.000 E(CDIH)=17.753 E(NCS )=0.000 E(NOE )=65.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15669.799 E(kin)=8276.853 temperature=303.734 | | Etotal =-23946.652 grad(E)=27.060 E(BOND)=3037.852 E(ANGL)=2291.433 | | E(DIHE)=3932.778 E(IMPR)=492.843 E(VDW )=1600.107 E(ELEC)=-35380.107 | | E(HARM)=0.000 E(CDIH)=18.630 E(NCS )=0.000 E(NOE )=59.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=280.759 E(kin)=67.811 temperature=2.488 | | Etotal =249.120 grad(E)=0.267 E(BOND)=45.413 E(ANGL)=54.461 | | E(DIHE)=7.115 E(IMPR)=41.233 E(VDW )=27.789 E(ELEC)=119.875 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16254.972 E(kin)=8139.540 temperature=298.695 | | Etotal =-24394.512 grad(E)=26.831 E(BOND)=3046.125 E(ANGL)=2249.339 | | E(DIHE)=3936.720 E(IMPR)=458.056 E(VDW )=1683.769 E(ELEC)=-35857.757 | | E(HARM)=0.000 E(CDIH)=26.319 E(NCS )=0.000 E(NOE )=62.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16117.764 E(kin)=8206.344 temperature=301.146 | | Etotal =-24324.108 grad(E)=26.710 E(BOND)=3001.838 E(ANGL)=2234.818 | | E(DIHE)=3941.532 E(IMPR)=458.528 E(VDW )=1669.463 E(ELEC)=-35719.624 | | E(HARM)=0.000 E(CDIH)=24.033 E(NCS )=0.000 E(NOE )=65.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.768 E(kin)=42.179 temperature=1.548 | | Etotal =92.863 grad(E)=0.127 E(BOND)=47.392 E(ANGL)=29.685 | | E(DIHE)=7.880 E(IMPR)=20.657 E(VDW )=29.505 E(ELEC)=99.529 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=4.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15893.782 E(kin)=8241.599 temperature=302.440 | | Etotal =-24135.380 grad(E)=26.885 E(BOND)=3019.845 E(ANGL)=2263.125 | | E(DIHE)=3937.155 E(IMPR)=475.686 E(VDW )=1634.785 E(ELEC)=-35549.865 | | E(HARM)=0.000 E(CDIH)=21.332 E(NCS )=0.000 E(NOE )=62.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=304.969 E(kin)=66.570 temperature=2.443 | | Etotal =266.384 grad(E)=0.272 E(BOND)=49.784 E(ANGL)=52.201 | | E(DIHE)=8.690 E(IMPR)=36.848 E(VDW )=44.989 E(ELEC)=202.376 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=5.864 | | 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 1184996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16296.769 E(kin)=8184.789 temperature=300.355 | | Etotal =-24481.558 grad(E)=26.470 E(BOND)=2958.659 E(ANGL)=2231.249 | | E(DIHE)=3933.885 E(IMPR)=450.702 E(VDW )=1681.720 E(ELEC)=-35814.302 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=56.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16305.918 E(kin)=8180.551 temperature=300.200 | | Etotal =-24486.469 grad(E)=26.562 E(BOND)=2987.366 E(ANGL)=2207.816 | | E(DIHE)=3936.822 E(IMPR)=451.518 E(VDW )=1697.037 E(ELEC)=-35850.529 | | E(HARM)=0.000 E(CDIH)=24.419 E(NCS )=0.000 E(NOE )=59.084 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.323 E(kin)=44.160 temperature=1.621 | | Etotal =41.748 grad(E)=0.136 E(BOND)=38.347 E(ANGL)=43.621 | | E(DIHE)=10.916 E(IMPR)=12.993 E(VDW )=13.596 E(ELEC)=31.427 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16031.160 E(kin)=8221.249 temperature=301.693 | | Etotal =-24252.410 grad(E)=26.777 E(BOND)=3009.019 E(ANGL)=2244.689 | | E(DIHE)=3937.044 E(IMPR)=467.630 E(VDW )=1655.536 E(ELEC)=-35650.086 | | E(HARM)=0.000 E(CDIH)=22.361 E(NCS )=0.000 E(NOE )=61.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=316.050 E(kin)=66.578 temperature=2.443 | | Etotal =274.371 grad(E)=0.281 E(BOND)=48.753 E(ANGL)=55.952 | | E(DIHE)=9.491 E(IMPR)=33.035 E(VDW )=47.667 E(ELEC)=218.453 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=6.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16368.120 E(kin)=8211.975 temperature=301.353 | | Etotal =-24580.095 grad(E)=26.554 E(BOND)=3002.494 E(ANGL)=2190.497 | | E(DIHE)=3933.434 E(IMPR)=445.684 E(VDW )=1798.819 E(ELEC)=-36027.813 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=55.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16333.000 E(kin)=8185.284 temperature=300.374 | | Etotal =-24518.284 grad(E)=26.517 E(BOND)=2981.768 E(ANGL)=2216.892 | | E(DIHE)=3943.114 E(IMPR)=451.501 E(VDW )=1664.212 E(ELEC)=-35858.357 | | E(HARM)=0.000 E(CDIH)=19.740 E(NCS )=0.000 E(NOE )=62.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.561 E(kin)=43.037 temperature=1.579 | | Etotal =52.295 grad(E)=0.103 E(BOND)=35.307 E(ANGL)=32.443 | | E(DIHE)=9.280 E(IMPR)=11.961 E(VDW )=60.061 E(ELEC)=77.722 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=5.227 | | 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)=-16106.620 E(kin)=8212.258 temperature=301.363 | | Etotal =-24318.878 grad(E)=26.712 E(BOND)=3002.206 E(ANGL)=2237.740 | | E(DIHE)=3938.561 E(IMPR)=463.597 E(VDW )=1657.705 E(ELEC)=-35702.154 | | E(HARM)=0.000 E(CDIH)=21.706 E(NCS )=0.000 E(NOE )=61.761 | | 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 200 steps ----------------------- | E(kin)+E(total)=303.804 E(kin)=63.483 temperature=2.330 | | Etotal =265.326 grad(E)=0.273 E(BOND)=47.260 E(ANGL)=52.498 | | E(DIHE)=9.798 E(IMPR)=30.050 E(VDW )=51.186 E(ELEC)=213.154 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=6.207 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.02084 -0.01028 0.02723 ang. mom. [amu A/ps] : 120333.39997 -927.48836 308698.17294 kin. ener. [Kcal/mol] : 0.70012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-16862.518 E(kin)=7554.631 temperature=277.231 | | Etotal =-24417.149 grad(E)=26.808 E(BOND)=2958.861 E(ANGL)=2258.074 | | E(DIHE)=3933.434 E(IMPR)=584.686 E(VDW )=1798.819 E(ELEC)=-36027.813 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=55.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1188424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17723.689 E(kin)=7503.079 temperature=275.339 | | Etotal =-25226.769 grad(E)=25.901 E(BOND)=2883.685 E(ANGL)=2087.486 | | E(DIHE)=3930.761 E(IMPR)=421.725 E(VDW )=1743.633 E(ELEC)=-36383.290 | | E(HARM)=0.000 E(CDIH)=24.557 E(NCS )=0.000 E(NOE )=64.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17353.331 E(kin)=7598.543 temperature=278.842 | | Etotal =-24951.874 grad(E)=26.087 E(BOND)=2932.409 E(ANGL)=2072.454 | | E(DIHE)=3945.172 E(IMPR)=434.605 E(VDW )=1716.788 E(ELEC)=-36141.614 | | E(HARM)=0.000 E(CDIH)=23.554 E(NCS )=0.000 E(NOE )=64.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=263.914 E(kin)=45.974 temperature=1.687 | | Etotal =240.671 grad(E)=0.288 E(BOND)=48.396 E(ANGL)=60.256 | | E(DIHE)=9.012 E(IMPR)=34.255 E(VDW )=41.413 E(ELEC)=117.100 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=6.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1189431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17878.457 E(kin)=7459.502 temperature=273.740 | | Etotal =-25337.960 grad(E)=25.849 E(BOND)=2905.639 E(ANGL)=2041.446 | | E(DIHE)=3951.289 E(IMPR)=411.967 E(VDW )=1849.945 E(ELEC)=-36577.796 | | E(HARM)=0.000 E(CDIH)=25.758 E(NCS )=0.000 E(NOE )=53.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17831.273 E(kin)=7511.854 temperature=275.661 | | Etotal =-25343.127 grad(E)=25.664 E(BOND)=2884.130 E(ANGL)=2006.384 | | E(DIHE)=3947.932 E(IMPR)=427.576 E(VDW )=1850.738 E(ELEC)=-36538.292 | | E(HARM)=0.000 E(CDIH)=22.890 E(NCS )=0.000 E(NOE )=55.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.193 E(kin)=46.296 temperature=1.699 | | Etotal =49.178 grad(E)=0.152 E(BOND)=33.557 E(ANGL)=28.788 | | E(DIHE)=7.059 E(IMPR)=16.676 E(VDW )=46.359 E(ELEC)=56.588 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17592.302 E(kin)=7555.199 temperature=277.251 | | Etotal =-25147.501 grad(E)=25.875 E(BOND)=2908.269 E(ANGL)=2039.419 | | E(DIHE)=3946.552 E(IMPR)=431.090 E(VDW )=1783.763 E(ELEC)=-36339.953 | | E(HARM)=0.000 E(CDIH)=23.222 E(NCS )=0.000 E(NOE )=60.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=304.599 E(kin)=63.302 temperature=2.323 | | Etotal =261.611 grad(E)=0.313 E(BOND)=48.133 E(ANGL)=57.629 | | E(DIHE)=8.211 E(IMPR)=27.168 E(VDW )=80.111 E(ELEC)=218.622 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=6.483 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1191391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18118.578 E(kin)=7543.722 temperature=276.830 | | Etotal =-25662.300 grad(E)=25.309 E(BOND)=2848.121 E(ANGL)=1985.230 | | E(DIHE)=3899.469 E(IMPR)=421.713 E(VDW )=1805.446 E(ELEC)=-36702.538 | | E(HARM)=0.000 E(CDIH)=21.908 E(NCS )=0.000 E(NOE )=58.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18008.998 E(kin)=7524.222 temperature=276.115 | | Etotal =-25533.220 grad(E)=25.501 E(BOND)=2861.206 E(ANGL)=1985.107 | | E(DIHE)=3922.655 E(IMPR)=422.254 E(VDW )=1855.905 E(ELEC)=-36662.044 | | E(HARM)=0.000 E(CDIH)=21.028 E(NCS )=0.000 E(NOE )=60.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.065 E(kin)=30.356 temperature=1.114 | | Etotal =71.480 grad(E)=0.174 E(BOND)=36.582 E(ANGL)=22.598 | | E(DIHE)=12.540 E(IMPR)=13.634 E(VDW )=18.287 E(ELEC)=41.465 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=3.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17731.201 E(kin)=7544.873 temperature=276.873 | | Etotal =-25276.074 grad(E)=25.751 E(BOND)=2892.582 E(ANGL)=2021.315 | | E(DIHE)=3938.587 E(IMPR)=428.145 E(VDW )=1807.810 E(ELEC)=-36447.317 | | E(HARM)=0.000 E(CDIH)=22.491 E(NCS )=0.000 E(NOE )=60.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=319.493 E(kin)=56.496 temperature=2.073 | | Etotal =283.535 grad(E)=0.326 E(BOND)=49.828 E(ANGL)=55.134 | | E(DIHE)=14.976 E(IMPR)=23.904 E(VDW )=74.475 E(ELEC)=235.565 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=5.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18018.467 E(kin)=7523.532 temperature=276.089 | | Etotal =-25541.999 grad(E)=25.530 E(BOND)=2843.578 E(ANGL)=1997.018 | | E(DIHE)=3936.306 E(IMPR)=416.287 E(VDW )=1975.629 E(ELEC)=-36796.213 | | E(HARM)=0.000 E(CDIH)=24.963 E(NCS )=0.000 E(NOE )=60.433 | | 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)=-18082.321 E(kin)=7482.048 temperature=274.567 | | Etotal =-25564.369 grad(E)=25.463 E(BOND)=2860.250 E(ANGL)=1991.573 | | E(DIHE)=3919.748 E(IMPR)=433.201 E(VDW )=1917.818 E(ELEC)=-36769.087 | | E(HARM)=0.000 E(CDIH)=20.362 E(NCS )=0.000 E(NOE )=61.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.910 E(kin)=37.122 temperature=1.362 | | Etotal =58.727 grad(E)=0.116 E(BOND)=33.109 E(ANGL)=31.283 | | E(DIHE)=13.755 E(IMPR)=14.185 E(VDW )=58.756 E(ELEC)=37.126 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=6.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17818.981 E(kin)=7529.167 temperature=276.296 | | Etotal =-25348.147 grad(E)=25.679 E(BOND)=2884.499 E(ANGL)=2013.880 | | E(DIHE)=3933.877 E(IMPR)=429.409 E(VDW )=1835.312 E(ELEC)=-36527.760 | | E(HARM)=0.000 E(CDIH)=21.958 E(NCS )=0.000 E(NOE )=60.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=316.618 E(kin)=58.979 temperature=2.164 | | Etotal =277.020 grad(E)=0.314 E(BOND)=48.293 E(ANGL)=51.868 | | E(DIHE)=16.794 E(IMPR)=21.992 E(VDW )=85.393 E(ELEC)=247.741 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.04303 -0.01799 0.00898 ang. mom. [amu A/ps] : 100371.55071 -22807.64840 594497.75030 kin. ener. [Kcal/mol] : 1.23235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-18619.719 E(kin)=6768.512 temperature=248.383 | | Etotal =-25388.231 grad(E)=25.898 E(BOND)=2802.283 E(ANGL)=2062.643 | | E(DIHE)=3936.306 E(IMPR)=545.725 E(VDW )=1975.629 E(ELEC)=-36796.213 | | E(HARM)=0.000 E(CDIH)=24.963 E(NCS )=0.000 E(NOE )=60.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19421.543 E(kin)=6874.175 temperature=252.260 | | Etotal =-26295.717 grad(E)=24.603 E(BOND)=2668.128 E(ANGL)=1863.166 | | E(DIHE)=3928.970 E(IMPR)=427.031 E(VDW )=1909.917 E(ELEC)=-37180.265 | | E(HARM)=0.000 E(CDIH)=23.357 E(NCS )=0.000 E(NOE )=63.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19108.899 E(kin)=6911.848 temperature=253.643 | | Etotal =-26020.747 grad(E)=24.983 E(BOND)=2731.619 E(ANGL)=1898.699 | | E(DIHE)=3933.058 E(IMPR)=425.899 E(VDW )=1876.228 E(ELEC)=-36974.610 | | E(HARM)=0.000 E(CDIH)=23.536 E(NCS )=0.000 E(NOE )=64.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=258.116 E(kin)=62.957 temperature=2.310 | | Etotal =224.882 grad(E)=0.254 E(BOND)=50.793 E(ANGL)=47.860 | | E(DIHE)=9.116 E(IMPR)=22.142 E(VDW )=43.004 E(ELEC)=118.841 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=3.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1197336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19541.035 E(kin)=6829.048 temperature=250.604 | | Etotal =-26370.083 grad(E)=24.468 E(BOND)=2763.656 E(ANGL)=1837.881 | | E(DIHE)=3950.840 E(IMPR)=400.017 E(VDW )=2068.994 E(ELEC)=-37471.505 | | E(HARM)=0.000 E(CDIH)=24.339 E(NCS )=0.000 E(NOE )=55.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19460.910 E(kin)=6826.076 temperature=250.495 | | Etotal =-26286.986 grad(E)=24.655 E(BOND)=2702.154 E(ANGL)=1868.742 | | E(DIHE)=3935.424 E(IMPR)=396.979 E(VDW )=2027.871 E(ELEC)=-37301.931 | | E(HARM)=0.000 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=63.207 | | 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)=36.675 E(kin)=41.242 temperature=1.513 | | Etotal =59.067 grad(E)=0.171 E(BOND)=44.311 E(ANGL)=26.565 | | E(DIHE)=11.420 E(IMPR)=19.340 E(VDW )=59.608 E(ELEC)=94.338 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19284.905 E(kin)=6868.962 temperature=252.069 | | Etotal =-26153.867 grad(E)=24.819 E(BOND)=2716.887 E(ANGL)=1883.720 | | E(DIHE)=3934.241 E(IMPR)=411.439 E(VDW )=1952.050 E(ELEC)=-37138.271 | | E(HARM)=0.000 E(CDIH)=22.052 E(NCS )=0.000 E(NOE )=64.015 | | 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 100 steps ----------------------- | E(kin)+E(total)=254.877 E(kin)=68.348 temperature=2.508 | | Etotal =211.545 grad(E)=0.272 E(BOND)=49.887 E(ANGL)=41.503 | | E(DIHE)=10.400 E(IMPR)=25.323 E(VDW )=91.924 E(ELEC)=195.694 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=3.692 | | 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 1199140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19649.769 E(kin)=6894.618 temperature=253.010 | | Etotal =-26544.387 grad(E)=24.169 E(BOND)=2685.372 E(ANGL)=1811.548 | | E(DIHE)=3923.263 E(IMPR)=379.272 E(VDW )=2121.075 E(ELEC)=-37554.394 | | E(HARM)=0.000 E(CDIH)=29.617 E(NCS )=0.000 E(NOE )=59.860 | | 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)=-19601.886 E(kin)=6826.839 temperature=250.523 | | Etotal =-26428.725 grad(E)=24.529 E(BOND)=2691.309 E(ANGL)=1865.411 | | E(DIHE)=3934.558 E(IMPR)=396.825 E(VDW )=2102.084 E(ELEC)=-37499.991 | | E(HARM)=0.000 E(CDIH)=23.731 E(NCS )=0.000 E(NOE )=57.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.817 E(kin)=42.417 temperature=1.557 | | Etotal =56.719 grad(E)=0.219 E(BOND)=42.832 E(ANGL)=30.412 | | E(DIHE)=6.903 E(IMPR)=12.943 E(VDW )=28.432 E(ELEC)=48.627 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=2.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19390.565 E(kin)=6854.921 temperature=251.554 | | Etotal =-26245.486 grad(E)=24.722 E(BOND)=2708.361 E(ANGL)=1877.617 | | E(DIHE)=3934.347 E(IMPR)=406.568 E(VDW )=2002.061 E(ELEC)=-37258.844 | | E(HARM)=0.000 E(CDIH)=22.611 E(NCS )=0.000 E(NOE )=61.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.225 E(kin)=64.096 temperature=2.352 | | Etotal =218.391 grad(E)=0.290 E(BOND)=49.154 E(ANGL)=39.129 | | E(DIHE)=9.381 E(IMPR)=23.039 E(VDW )=104.428 E(ELEC)=235.361 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=4.543 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1201786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19728.979 E(kin)=6824.634 temperature=250.442 | | Etotal =-26553.613 grad(E)=24.535 E(BOND)=2721.862 E(ANGL)=1880.984 | | E(DIHE)=3928.638 E(IMPR)=382.025 E(VDW )=2096.731 E(ELEC)=-37660.650 | | E(HARM)=0.000 E(CDIH)=24.379 E(NCS )=0.000 E(NOE )=72.419 | | 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)=-19685.635 E(kin)=6822.131 temperature=250.350 | | Etotal =-26507.766 grad(E)=24.477 E(BOND)=2688.338 E(ANGL)=1862.166 | | E(DIHE)=3931.970 E(IMPR)=399.821 E(VDW )=2102.994 E(ELEC)=-37587.711 | | E(HARM)=0.000 E(CDIH)=21.303 E(NCS )=0.000 E(NOE )=73.354 | | 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)=39.136 E(kin)=46.662 temperature=1.712 | | Etotal =59.671 grad(E)=0.184 E(BOND)=38.123 E(ANGL)=24.449 | | E(DIHE)=4.200 E(IMPR)=11.582 E(VDW )=27.394 E(ELEC)=53.121 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19464.333 E(kin)=6846.724 temperature=251.253 | | Etotal =-26311.056 grad(E)=24.661 E(BOND)=2703.355 E(ANGL)=1873.754 | | E(DIHE)=3933.753 E(IMPR)=404.881 E(VDW )=2027.294 E(ELEC)=-37341.061 | | E(HARM)=0.000 E(CDIH)=22.284 E(NCS )=0.000 E(NOE )=64.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=257.549 E(kin)=61.864 temperature=2.270 | | Etotal =222.620 grad(E)=0.288 E(BOND)=47.440 E(ANGL)=36.641 | | E(DIHE)=8.454 E(IMPR)=20.980 E(VDW )=101.374 E(ELEC)=250.061 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=6.728 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00963 -0.00240 -0.02104 ang. mom. [amu A/ps] :-256424.18572 -41541.33532-119432.81814 kin. ener. [Kcal/mol] : 0.29561 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-20236.003 E(kin)=6169.976 temperature=226.418 | | Etotal =-26405.979 grad(E)=25.049 E(BOND)=2685.741 E(ANGL)=1943.521 | | E(DIHE)=3928.638 E(IMPR)=503.243 E(VDW )=2096.731 E(ELEC)=-37660.650 | | E(HARM)=0.000 E(CDIH)=24.379 E(NCS )=0.000 E(NOE )=72.419 | | 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 1204408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21016.749 E(kin)=6100.941 temperature=223.885 | | Etotal =-27117.690 grad(E)=24.049 E(BOND)=2595.056 E(ANGL)=1729.658 | | E(DIHE)=3924.313 E(IMPR)=387.395 E(VDW )=2020.645 E(ELEC)=-37864.604 | | E(HARM)=0.000 E(CDIH)=25.029 E(NCS )=0.000 E(NOE )=64.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20732.870 E(kin)=6224.965 temperature=228.436 | | Etotal =-26957.835 grad(E)=24.046 E(BOND)=2572.137 E(ANGL)=1771.588 | | E(DIHE)=3937.979 E(IMPR)=388.540 E(VDW )=2017.088 E(ELEC)=-37734.654 | | E(HARM)=0.000 E(CDIH)=23.511 E(NCS )=0.000 E(NOE )=65.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.545 E(kin)=62.653 temperature=2.299 | | Etotal =188.344 grad(E)=0.290 E(BOND)=42.988 E(ANGL)=49.717 | | E(DIHE)=6.434 E(IMPR)=19.698 E(VDW )=31.871 E(ELEC)=82.286 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=5.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21123.886 E(kin)=6097.672 temperature=223.765 | | Etotal =-27221.558 grad(E)=23.721 E(BOND)=2556.157 E(ANGL)=1747.776 | | E(DIHE)=3930.111 E(IMPR)=361.460 E(VDW )=2158.942 E(ELEC)=-38051.081 | | E(HARM)=0.000 E(CDIH)=21.962 E(NCS )=0.000 E(NOE )=53.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21098.858 E(kin)=6143.425 temperature=225.444 | | Etotal =-27242.282 grad(E)=23.678 E(BOND)=2539.901 E(ANGL)=1732.696 | | E(DIHE)=3919.959 E(IMPR)=388.248 E(VDW )=2068.587 E(ELEC)=-37969.044 | | E(HARM)=0.000 E(CDIH)=20.886 E(NCS )=0.000 E(NOE )=56.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.938 E(kin)=37.392 temperature=1.372 | | Etotal =55.521 grad(E)=0.164 E(BOND)=33.257 E(ANGL)=26.040 | | E(DIHE)=7.491 E(IMPR)=13.909 E(VDW )=43.409 E(ELEC)=64.123 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=4.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20915.864 E(kin)=6184.195 temperature=226.940 | | Etotal =-27100.059 grad(E)=23.862 E(BOND)=2556.019 E(ANGL)=1752.142 | | E(DIHE)=3928.969 E(IMPR)=388.394 E(VDW )=2042.837 E(ELEC)=-37851.849 | | E(HARM)=0.000 E(CDIH)=22.199 E(NCS )=0.000 E(NOE )=61.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.813 E(kin)=65.757 temperature=2.413 | | Etotal =198.760 grad(E)=0.299 E(BOND)=41.675 E(ANGL)=44.194 | | E(DIHE)=11.399 E(IMPR)=17.052 E(VDW )=45.968 E(ELEC)=138.478 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1206480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21229.320 E(kin)=6174.424 temperature=226.581 | | Etotal =-27403.744 grad(E)=23.478 E(BOND)=2514.728 E(ANGL)=1690.439 | | E(DIHE)=3942.946 E(IMPR)=362.874 E(VDW )=2107.119 E(ELEC)=-38103.444 | | E(HARM)=0.000 E(CDIH)=18.255 E(NCS )=0.000 E(NOE )=63.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21171.746 E(kin)=6146.082 temperature=225.541 | | Etotal =-27317.828 grad(E)=23.610 E(BOND)=2525.136 E(ANGL)=1710.797 | | E(DIHE)=3938.181 E(IMPR)=374.198 E(VDW )=2142.545 E(ELEC)=-38094.351 | | E(HARM)=0.000 E(CDIH)=19.986 E(NCS )=0.000 E(NOE )=65.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.523 E(kin)=24.705 temperature=0.907 | | Etotal =54.671 grad(E)=0.090 E(BOND)=30.351 E(ANGL)=20.509 | | E(DIHE)=6.151 E(IMPR)=10.182 E(VDW )=22.937 E(ELEC)=44.551 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=4.610 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21001.158 E(kin)=6171.490 temperature=226.474 | | Etotal =-27172.649 grad(E)=23.778 E(BOND)=2545.725 E(ANGL)=1738.360 | | E(DIHE)=3932.040 E(IMPR)=383.662 E(VDW )=2076.073 E(ELEC)=-37932.683 | | E(HARM)=0.000 E(CDIH)=21.461 E(NCS )=0.000 E(NOE )=62.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=237.294 E(kin)=58.386 temperature=2.143 | | Etotal =194.607 grad(E)=0.276 E(BOND)=40.949 E(ANGL)=42.686 | | E(DIHE)=10.867 E(IMPR)=16.528 E(VDW )=61.590 E(ELEC)=162.831 | | E(HARM)=0.000 E(CDIH)=3.539 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 | ------------------------------------------------------------------------------- NBONDS: found 1210153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21249.958 E(kin)=6184.963 temperature=226.968 | | Etotal =-27434.921 grad(E)=23.496 E(BOND)=2511.460 E(ANGL)=1717.850 | | E(DIHE)=3930.337 E(IMPR)=380.860 E(VDW )=2102.848 E(ELEC)=-38146.134 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=49.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21236.913 E(kin)=6134.546 temperature=225.118 | | Etotal =-27371.459 grad(E)=23.552 E(BOND)=2513.763 E(ANGL)=1714.825 | | E(DIHE)=3933.393 E(IMPR)=392.126 E(VDW )=2120.137 E(ELEC)=-38130.497 | | E(HARM)=0.000 E(CDIH)=19.342 E(NCS )=0.000 E(NOE )=65.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.657 E(kin)=28.911 temperature=1.061 | | Etotal =29.773 grad(E)=0.081 E(BOND)=17.933 E(ANGL)=20.163 | | E(DIHE)=7.313 E(IMPR)=13.008 E(VDW )=15.975 E(ELEC)=31.704 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=7.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21060.097 E(kin)=6162.254 temperature=226.135 | | Etotal =-27222.351 grad(E)=23.721 E(BOND)=2537.734 E(ANGL)=1732.476 | | E(DIHE)=3932.378 E(IMPR)=385.778 E(VDW )=2087.089 E(ELEC)=-37982.137 | | E(HARM)=0.000 E(CDIH)=20.931 E(NCS )=0.000 E(NOE )=63.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=229.563 E(kin)=54.969 temperature=2.017 | | Etotal =189.833 grad(E)=0.262 E(BOND)=39.110 E(ANGL)=39.650 | | E(DIHE)=10.113 E(IMPR)=16.144 E(VDW )=57.209 E(ELEC)=165.752 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=6.774 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.00975 -0.01117 -0.03773 ang. mom. [amu A/ps] : 217071.45286 53776.85130 -55837.79246 kin. ener. [Kcal/mol] : 0.89752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-21975.330 E(kin)=5408.902 temperature=198.489 | | Etotal =-27384.231 grad(E)=23.606 E(BOND)=2477.447 E(ANGL)=1775.460 | | E(DIHE)=3930.337 E(IMPR)=407.954 E(VDW )=2102.848 E(ELEC)=-38146.134 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=49.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22567.871 E(kin)=5503.777 temperature=201.971 | | Etotal =-28071.648 grad(E)=22.372 E(BOND)=2407.883 E(ANGL)=1544.591 | | E(DIHE)=3939.868 E(IMPR)=349.762 E(VDW )=2161.467 E(ELEC)=-38563.372 | | E(HARM)=0.000 E(CDIH)=18.633 E(NCS )=0.000 E(NOE )=69.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22339.113 E(kin)=5523.275 temperature=202.686 | | Etotal =-27862.388 grad(E)=22.762 E(BOND)=2415.655 E(ANGL)=1621.859 | | E(DIHE)=3930.075 E(IMPR)=356.188 E(VDW )=2106.243 E(ELEC)=-38373.886 | | E(HARM)=0.000 E(CDIH)=21.090 E(NCS )=0.000 E(NOE )=60.389 | | 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)=194.161 E(kin)=49.883 temperature=1.831 | | Etotal =170.268 grad(E)=0.267 E(BOND)=40.378 E(ANGL)=43.526 | | E(DIHE)=7.111 E(IMPR)=12.513 E(VDW )=39.321 E(ELEC)=143.608 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=5.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1216262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22809.353 E(kin)=5453.876 temperature=200.140 | | Etotal =-28263.229 grad(E)=22.300 E(BOND)=2420.326 E(ANGL)=1562.401 | | E(DIHE)=3920.613 E(IMPR)=345.850 E(VDW )=2251.980 E(ELEC)=-38835.564 | | E(HARM)=0.000 E(CDIH)=15.207 E(NCS )=0.000 E(NOE )=55.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22684.033 E(kin)=5478.899 temperature=201.058 | | Etotal =-28162.932 grad(E)=22.423 E(BOND)=2385.902 E(ANGL)=1574.079 | | E(DIHE)=3927.113 E(IMPR)=342.518 E(VDW )=2235.052 E(ELEC)=-38712.049 | | E(HARM)=0.000 E(CDIH)=19.971 E(NCS )=0.000 E(NOE )=64.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.173 E(kin)=25.102 temperature=0.921 | | Etotal =71.283 grad(E)=0.145 E(BOND)=30.831 E(ANGL)=23.047 | | E(DIHE)=5.083 E(IMPR)=10.345 E(VDW )=52.571 E(ELEC)=98.056 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=5.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22511.573 E(kin)=5501.087 temperature=201.872 | | Etotal =-28012.660 grad(E)=22.592 E(BOND)=2400.779 E(ANGL)=1597.969 | | E(DIHE)=3928.594 E(IMPR)=349.353 E(VDW )=2170.648 E(ELEC)=-38542.968 | | E(HARM)=0.000 E(CDIH)=20.530 E(NCS )=0.000 E(NOE )=62.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.201 E(kin)=45.294 temperature=1.662 | | Etotal =199.042 grad(E)=0.273 E(BOND)=38.882 E(ANGL)=42.232 | | E(DIHE)=6.355 E(IMPR)=13.361 E(VDW )=79.390 E(ELEC)=209.064 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=6.271 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1217371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22925.189 E(kin)=5459.584 temperature=200.349 | | Etotal =-28384.773 grad(E)=22.224 E(BOND)=2368.575 E(ANGL)=1564.398 | | E(DIHE)=3915.949 E(IMPR)=353.264 E(VDW )=2379.520 E(ELEC)=-39057.282 | | E(HARM)=0.000 E(CDIH)=27.937 E(NCS )=0.000 E(NOE )=62.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22847.845 E(kin)=5464.680 temperature=200.536 | | Etotal =-28312.525 grad(E)=22.246 E(BOND)=2372.895 E(ANGL)=1551.402 | | E(DIHE)=3919.986 E(IMPR)=353.331 E(VDW )=2327.195 E(ELEC)=-38915.978 | | E(HARM)=0.000 E(CDIH)=21.779 E(NCS )=0.000 E(NOE )=56.866 | | 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)=33.283 E(kin)=28.692 temperature=1.053 | | Etotal =49.129 grad(E)=0.143 E(BOND)=30.298 E(ANGL)=19.849 | | E(DIHE)=4.326 E(IMPR)=9.587 E(VDW )=47.117 E(ELEC)=94.305 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=5.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22623.664 E(kin)=5488.951 temperature=201.427 | | Etotal =-28112.615 grad(E)=22.477 E(BOND)=2391.484 E(ANGL)=1582.447 | | E(DIHE)=3925.725 E(IMPR)=350.679 E(VDW )=2222.830 E(ELEC)=-38667.304 | | E(HARM)=0.000 E(CDIH)=20.946 E(NCS )=0.000 E(NOE )=60.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=243.533 E(kin)=44.007 temperature=1.615 | | Etotal =217.252 grad(E)=0.289 E(BOND)=38.557 E(ANGL)=42.453 | | E(DIHE)=7.045 E(IMPR)=12.376 E(VDW )=101.921 E(ELEC)=251.042 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1220423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22887.837 E(kin)=5461.236 temperature=200.410 | | Etotal =-28349.073 grad(E)=22.295 E(BOND)=2381.900 E(ANGL)=1577.434 | | E(DIHE)=3907.738 E(IMPR)=364.066 E(VDW )=2389.670 E(ELEC)=-39059.495 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=70.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22916.115 E(kin)=5445.709 temperature=199.840 | | Etotal =-28361.824 grad(E)=22.167 E(BOND)=2365.759 E(ANGL)=1573.092 | | E(DIHE)=3919.972 E(IMPR)=351.471 E(VDW )=2396.791 E(ELEC)=-39060.501 | | E(HARM)=0.000 E(CDIH)=23.080 E(NCS )=0.000 E(NOE )=68.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.492 E(kin)=18.766 temperature=0.689 | | Etotal =22.758 grad(E)=0.107 E(BOND)=25.737 E(ANGL)=21.241 | | E(DIHE)=7.083 E(IMPR)=12.599 E(VDW )=20.834 E(ELEC)=23.974 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=3.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22696.776 E(kin)=5478.141 temperature=201.030 | | Etotal =-28174.917 grad(E)=22.399 E(BOND)=2385.053 E(ANGL)=1580.108 | | E(DIHE)=3924.286 E(IMPR)=350.877 E(VDW )=2266.320 E(ELEC)=-38765.604 | | E(HARM)=0.000 E(CDIH)=21.480 E(NCS )=0.000 E(NOE )=62.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.083 E(kin)=43.487 temperature=1.596 | | Etotal =217.194 grad(E)=0.289 E(BOND)=37.479 E(ANGL)=38.483 | | E(DIHE)=7.481 E(IMPR)=12.437 E(VDW )=116.506 E(ELEC)=276.403 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=6.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.01571 -0.00667 -0.00481 ang. mom. [amu A/ps] :-307847.98328 33844.36963 281929.39576 kin. ener. [Kcal/mol] : 0.17181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-23504.349 E(kin)=4806.473 temperature=176.382 | | Etotal =-28310.822 grad(E)=22.360 E(BOND)=2352.066 E(ANGL)=1632.266 | | E(DIHE)=3907.738 E(IMPR)=377.319 E(VDW )=2389.670 E(ELEC)=-39059.495 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=70.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1222533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24277.297 E(kin)=4821.126 temperature=176.920 | | Etotal =-29098.422 grad(E)=20.944 E(BOND)=2225.097 E(ANGL)=1429.942 | | E(DIHE)=3928.187 E(IMPR)=329.629 E(VDW )=2454.720 E(ELEC)=-39548.384 | | E(HARM)=0.000 E(CDIH)=21.339 E(NCS )=0.000 E(NOE )=61.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23957.641 E(kin)=4862.825 temperature=178.450 | | Etotal =-28820.466 grad(E)=21.356 E(BOND)=2261.207 E(ANGL)=1494.590 | | E(DIHE)=3926.257 E(IMPR)=339.053 E(VDW )=2336.611 E(ELEC)=-39267.237 | | E(HARM)=0.000 E(CDIH)=22.845 E(NCS )=0.000 E(NOE )=66.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.794 E(kin)=47.808 temperature=1.754 | | Etotal =210.634 grad(E)=0.335 E(BOND)=46.269 E(ANGL)=44.107 | | E(DIHE)=9.098 E(IMPR)=13.558 E(VDW )=44.260 E(ELEC)=164.157 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=2.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1222708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24383.343 E(kin)=4777.800 temperature=175.330 | | Etotal =-29161.142 grad(E)=20.877 E(BOND)=2243.131 E(ANGL)=1399.924 | | E(DIHE)=3934.783 E(IMPR)=311.639 E(VDW )=2477.944 E(ELEC)=-39608.955 | | E(HARM)=0.000 E(CDIH)=21.271 E(NCS )=0.000 E(NOE )=59.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24333.504 E(kin)=4780.691 temperature=175.436 | | Etotal =-29114.195 grad(E)=20.967 E(BOND)=2233.125 E(ANGL)=1418.895 | | E(DIHE)=3935.983 E(IMPR)=319.612 E(VDW )=2424.044 E(ELEC)=-39523.037 | | E(HARM)=0.000 E(CDIH)=21.016 E(NCS )=0.000 E(NOE )=56.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.555 E(kin)=33.890 temperature=1.244 | | Etotal =44.056 grad(E)=0.216 E(BOND)=41.438 E(ANGL)=24.645 | | E(DIHE)=4.686 E(IMPR)=9.760 E(VDW )=46.425 E(ELEC)=63.359 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24145.572 E(kin)=4821.758 temperature=176.943 | | Etotal =-28967.330 grad(E)=21.161 E(BOND)=2247.166 E(ANGL)=1456.743 | | E(DIHE)=3931.120 E(IMPR)=329.332 E(VDW )=2380.328 E(ELEC)=-39395.137 | | E(HARM)=0.000 E(CDIH)=21.930 E(NCS )=0.000 E(NOE )=61.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.575 E(kin)=58.340 temperature=2.141 | | Etotal =211.478 grad(E)=0.342 E(BOND)=46.110 E(ANGL)=52.046 | | E(DIHE)=8.719 E(IMPR)=15.298 E(VDW )=62.994 E(ELEC)=178.436 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=6.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1223900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24456.445 E(kin)=4795.483 temperature=175.979 | | Etotal =-29251.928 grad(E)=20.813 E(BOND)=2197.121 E(ANGL)=1424.058 | | E(DIHE)=3930.589 E(IMPR)=315.916 E(VDW )=2485.892 E(ELEC)=-39683.925 | | E(HARM)=0.000 E(CDIH)=13.861 E(NCS )=0.000 E(NOE )=64.561 | | 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)=-24444.736 E(kin)=4778.464 temperature=175.354 | | Etotal =-29223.200 grad(E)=20.854 E(BOND)=2222.585 E(ANGL)=1410.406 | | E(DIHE)=3931.659 E(IMPR)=313.524 E(VDW )=2498.603 E(ELEC)=-39678.456 | | E(HARM)=0.000 E(CDIH)=19.045 E(NCS )=0.000 E(NOE )=59.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.575 E(kin)=31.652 temperature=1.162 | | Etotal =40.146 grad(E)=0.148 E(BOND)=37.565 E(ANGL)=22.006 | | E(DIHE)=7.309 E(IMPR)=9.525 E(VDW )=15.747 E(ELEC)=40.288 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=2.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24245.294 E(kin)=4807.327 temperature=176.413 | | Etotal =-29052.620 grad(E)=21.059 E(BOND)=2238.972 E(ANGL)=1441.297 | | E(DIHE)=3931.300 E(IMPR)=324.063 E(VDW )=2419.753 E(ELEC)=-39489.577 | | E(HARM)=0.000 E(CDIH)=20.969 E(NCS )=0.000 E(NOE )=60.604 | | 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)=249.961 E(kin)=54.950 temperature=2.016 | | Etotal =211.899 grad(E)=0.326 E(BOND)=44.967 E(ANGL)=49.441 | | E(DIHE)=8.280 E(IMPR)=15.550 E(VDW )=76.399 E(ELEC)=199.010 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=5.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24506.833 E(kin)=4765.646 temperature=174.884 | | Etotal =-29272.479 grad(E)=20.867 E(BOND)=2206.938 E(ANGL)=1481.094 | | E(DIHE)=3923.297 E(IMPR)=311.393 E(VDW )=2459.040 E(ELEC)=-39719.739 | | E(HARM)=0.000 E(CDIH)=17.959 E(NCS )=0.000 E(NOE )=47.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24476.921 E(kin)=4774.388 temperature=175.205 | | Etotal =-29251.308 grad(E)=20.838 E(BOND)=2219.308 E(ANGL)=1431.064 | | E(DIHE)=3925.139 E(IMPR)=315.854 E(VDW )=2453.958 E(ELEC)=-39675.396 | | E(HARM)=0.000 E(CDIH)=18.901 E(NCS )=0.000 E(NOE )=59.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.567 E(kin)=26.491 temperature=0.972 | | Etotal =37.639 grad(E)=0.112 E(BOND)=38.091 E(ANGL)=21.070 | | E(DIHE)=7.551 E(IMPR)=9.024 E(VDW )=14.957 E(ELEC)=37.117 | | E(HARM)=0.000 E(CDIH)=2.663 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 200 steps ----------------------------- | E(kin)+E(total)=-24303.200 E(kin)=4799.092 temperature=176.111 | | Etotal =-29102.292 grad(E)=21.003 E(BOND)=2234.056 E(ANGL)=1438.739 | | E(DIHE)=3929.760 E(IMPR)=322.010 E(VDW )=2428.304 E(ELEC)=-39536.032 | | E(HARM)=0.000 E(CDIH)=20.452 E(NCS )=0.000 E(NOE )=60.419 | | 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)=238.977 E(kin)=51.415 temperature=1.887 | | Etotal =203.549 grad(E)=0.303 E(BOND)=44.179 E(ANGL)=44.316 | | E(DIHE)=8.531 E(IMPR)=14.640 E(VDW )=68.212 E(ELEC)=191.108 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=5.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.01038 0.00509 0.01731 ang. mom. [amu A/ps] : 134934.04499 48744.54813 310231.24215 kin. ener. [Kcal/mol] : 0.23661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-25133.081 E(kin)=4087.008 temperature=149.980 | | Etotal =-29220.089 grad(E)=21.013 E(BOND)=2192.065 E(ANGL)=1535.371 | | E(DIHE)=3923.297 E(IMPR)=324.378 E(VDW )=2459.040 E(ELEC)=-39719.739 | | E(HARM)=0.000 E(CDIH)=17.959 E(NCS )=0.000 E(NOE )=47.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25870.591 E(kin)=4143.857 temperature=152.066 | | Etotal =-30014.448 grad(E)=19.600 E(BOND)=2097.433 E(ANGL)=1305.866 | | E(DIHE)=3911.558 E(IMPR)=292.691 E(VDW )=2466.735 E(ELEC)=-40168.543 | | E(HARM)=0.000 E(CDIH)=20.681 E(NCS )=0.000 E(NOE )=59.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25602.754 E(kin)=4178.308 temperature=153.330 | | Etotal =-29781.062 grad(E)=19.891 E(BOND)=2115.149 E(ANGL)=1323.178 | | E(DIHE)=3925.554 E(IMPR)=299.982 E(VDW )=2467.463 E(ELEC)=-39989.171 | | E(HARM)=0.000 E(CDIH)=18.624 E(NCS )=0.000 E(NOE )=58.159 | | 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 50 steps ----------------------- | E(kin)+E(total)=223.377 E(kin)=54.962 temperature=2.017 | | Etotal =182.869 grad(E)=0.307 E(BOND)=28.807 E(ANGL)=50.146 | | E(DIHE)=5.876 E(IMPR)=9.986 E(VDW )=12.909 E(ELEC)=126.874 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=4.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1230733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26027.622 E(kin)=4081.150 temperature=149.765 | | Etotal =-30108.772 grad(E)=19.570 E(BOND)=2095.827 E(ANGL)=1253.563 | | E(DIHE)=3907.457 E(IMPR)=282.001 E(VDW )=2645.045 E(ELEC)=-40378.056 | | E(HARM)=0.000 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=66.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25976.671 E(kin)=4105.613 temperature=150.663 | | Etotal =-30082.284 grad(E)=19.464 E(BOND)=2072.837 E(ANGL)=1255.627 | | E(DIHE)=3914.235 E(IMPR)=290.590 E(VDW )=2545.497 E(ELEC)=-40243.083 | | E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=63.125 | | 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)=40.057 E(kin)=21.838 temperature=0.801 | | Etotal =34.670 grad(E)=0.125 E(BOND)=20.367 E(ANGL)=21.419 | | E(DIHE)=4.510 E(IMPR)=8.298 E(VDW )=66.983 E(ELEC)=79.548 | | E(HARM)=0.000 E(CDIH)=2.128 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25789.712 E(kin)=4141.961 temperature=151.997 | | Etotal =-29931.673 grad(E)=19.678 E(BOND)=2093.993 E(ANGL)=1289.402 | | E(DIHE)=3919.895 E(IMPR)=295.286 E(VDW )=2506.480 E(ELEC)=-40116.127 | | E(HARM)=0.000 E(CDIH)=18.755 E(NCS )=0.000 E(NOE )=60.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=246.383 E(kin)=55.408 temperature=2.033 | | Etotal =200.013 grad(E)=0.317 E(BOND)=32.709 E(ANGL)=51.259 | | E(DIHE)=7.711 E(IMPR)=10.312 E(VDW )=62.041 E(ELEC)=165.319 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=4.577 | | 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 1232485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26079.947 E(kin)=4076.954 temperature=149.611 | | Etotal =-30156.901 grad(E)=19.540 E(BOND)=2064.502 E(ANGL)=1237.531 | | E(DIHE)=3922.028 E(IMPR)=305.763 E(VDW )=2677.243 E(ELEC)=-40443.029 | | E(HARM)=0.000 E(CDIH)=20.495 E(NCS )=0.000 E(NOE )=58.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26061.763 E(kin)=4094.046 temperature=150.238 | | Etotal =-30155.809 grad(E)=19.353 E(BOND)=2068.388 E(ANGL)=1240.120 | | E(DIHE)=3916.169 E(IMPR)=294.098 E(VDW )=2642.805 E(ELEC)=-40394.500 | | E(HARM)=0.000 E(CDIH)=19.564 E(NCS )=0.000 E(NOE )=57.546 | | 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)=14.292 E(kin)=17.761 temperature=0.652 | | Etotal =20.523 grad(E)=0.100 E(BOND)=20.249 E(ANGL)=15.614 | | E(DIHE)=7.400 E(IMPR)=8.264 E(VDW )=19.509 E(ELEC)=34.938 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=3.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25880.396 E(kin)=4125.989 temperature=151.411 | | Etotal =-30006.385 grad(E)=19.569 E(BOND)=2085.458 E(ANGL)=1272.975 | | E(DIHE)=3918.653 E(IMPR)=294.890 E(VDW )=2551.922 E(ELEC)=-40208.918 | | E(HARM)=0.000 E(CDIH)=19.025 E(NCS )=0.000 E(NOE )=59.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=238.715 E(kin)=51.595 temperature=1.893 | | Etotal =194.870 grad(E)=0.306 E(BOND)=31.554 E(ANGL)=48.710 | | E(DIHE)=7.809 E(IMPR)=9.694 E(VDW )=82.600 E(ELEC)=189.334 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=4.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1236396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26097.575 E(kin)=4086.898 temperature=149.976 | | Etotal =-30184.473 grad(E)=19.456 E(BOND)=2072.747 E(ANGL)=1288.340 | | E(DIHE)=3921.955 E(IMPR)=283.957 E(VDW )=2665.440 E(ELEC)=-40495.313 | | E(HARM)=0.000 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=59.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26090.535 E(kin)=4089.848 temperature=150.084 | | Etotal =-30180.383 grad(E)=19.304 E(BOND)=2066.500 E(ANGL)=1263.135 | | E(DIHE)=3926.962 E(IMPR)=287.299 E(VDW )=2650.597 E(ELEC)=-40452.222 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=58.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.506 E(kin)=18.554 temperature=0.681 | | Etotal =19.521 grad(E)=0.092 E(BOND)=21.212 E(ANGL)=20.027 | | E(DIHE)=3.509 E(IMPR)=8.860 E(VDW )=25.535 E(ELEC)=38.668 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25932.931 E(kin)=4116.954 temperature=151.079 | | Etotal =-30049.885 grad(E)=19.503 E(BOND)=2080.719 E(ANGL)=1270.515 | | E(DIHE)=3920.730 E(IMPR)=292.992 E(VDW )=2576.591 E(ELEC)=-40269.744 | | E(HARM)=0.000 E(CDIH)=18.958 E(NCS )=0.000 E(NOE )=59.354 | | 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 200 steps ----------------------- | E(kin)+E(total)=225.922 E(kin)=48.244 temperature=1.770 | | Etotal =185.075 grad(E)=0.293 E(BOND)=30.440 E(ANGL)=43.565 | | E(DIHE)=7.859 E(IMPR)=10.045 E(VDW )=84.295 E(ELEC)=195.854 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=4.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00095 -0.00144 -0.03503 ang. mom. [amu A/ps] : 103346.94521 25889.30605 77494.24482 kin. ener. [Kcal/mol] : 0.67195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-26710.084 E(kin)=3417.254 temperature=125.402 | | Etotal =-30127.338 grad(E)=19.642 E(BOND)=2072.747 E(ANGL)=1336.982 | | E(DIHE)=3921.955 E(IMPR)=292.449 E(VDW )=2665.440 E(ELEC)=-40495.313 | | E(HARM)=0.000 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=59.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1237806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27432.439 E(kin)=3430.217 temperature=125.878 | | Etotal =-30862.656 grad(E)=18.171 E(BOND)=1943.875 E(ANGL)=1125.042 | | E(DIHE)=3928.322 E(IMPR)=277.416 E(VDW )=2585.584 E(ELEC)=-40797.791 | | E(HARM)=0.000 E(CDIH)=20.786 E(NCS )=0.000 E(NOE )=54.110 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27151.045 E(kin)=3494.253 temperature=128.228 | | Etotal =-30645.298 grad(E)=18.380 E(BOND)=1962.917 E(ANGL)=1173.939 | | E(DIHE)=3928.356 E(IMPR)=274.144 E(VDW )=2532.260 E(ELEC)=-40592.789 | | E(HARM)=0.000 E(CDIH)=18.442 E(NCS )=0.000 E(NOE )=57.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.824 E(kin)=44.637 temperature=1.638 | | Etotal =193.205 grad(E)=0.339 E(BOND)=34.703 E(ANGL)=46.065 | | E(DIHE)=6.731 E(IMPR)=7.124 E(VDW )=49.788 E(ELEC)=96.935 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=2.712 | | 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 1237990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27528.266 E(kin)=3412.659 temperature=125.234 | | Etotal =-30940.926 grad(E)=17.868 E(BOND)=1964.232 E(ANGL)=1145.133 | | E(DIHE)=3913.932 E(IMPR)=259.703 E(VDW )=2808.379 E(ELEC)=-41111.069 | | E(HARM)=0.000 E(CDIH)=16.633 E(NCS )=0.000 E(NOE )=62.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27500.471 E(kin)=3416.897 temperature=125.389 | | Etotal =-30917.368 grad(E)=17.945 E(BOND)=1939.078 E(ANGL)=1120.049 | | E(DIHE)=3924.003 E(IMPR)=266.581 E(VDW )=2739.339 E(ELEC)=-40977.250 | | E(HARM)=0.000 E(CDIH)=17.951 E(NCS )=0.000 E(NOE )=52.882 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.172 E(kin)=21.022 temperature=0.771 | | Etotal =27.648 grad(E)=0.171 E(BOND)=15.005 E(ANGL)=17.961 | | E(DIHE)=8.060 E(IMPR)=7.901 E(VDW )=65.249 E(ELEC)=90.228 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27325.758 E(kin)=3455.575 temperature=126.808 | | Etotal =-30781.333 grad(E)=18.163 E(BOND)=1950.998 E(ANGL)=1146.994 | | E(DIHE)=3926.179 E(IMPR)=270.363 E(VDW )=2635.799 E(ELEC)=-40785.020 | | E(HARM)=0.000 E(CDIH)=18.196 E(NCS )=0.000 E(NOE )=55.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=236.465 E(kin)=52.088 temperature=1.911 | | Etotal =193.783 grad(E)=0.345 E(BOND)=29.271 E(ANGL)=44.140 | | E(DIHE)=7.738 E(IMPR)=8.420 E(VDW )=118.696 E(ELEC)=213.825 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27589.485 E(kin)=3446.152 temperature=126.463 | | Etotal =-31035.637 grad(E)=17.594 E(BOND)=1928.838 E(ANGL)=1117.751 | | E(DIHE)=3910.815 E(IMPR)=263.586 E(VDW )=2775.313 E(ELEC)=-41115.768 | | E(HARM)=0.000 E(CDIH)=21.013 E(NCS )=0.000 E(NOE )=62.815 | | 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)=-27570.560 E(kin)=3414.366 temperature=125.296 | | Etotal =-30984.926 grad(E)=17.848 E(BOND)=1931.194 E(ANGL)=1121.023 | | E(DIHE)=3911.760 E(IMPR)=257.325 E(VDW )=2775.408 E(ELEC)=-41059.933 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=61.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.056 E(kin)=22.936 temperature=0.842 | | Etotal =27.303 grad(E)=0.166 E(BOND)=17.416 E(ANGL)=15.658 | | E(DIHE)=4.391 E(IMPR)=7.272 E(VDW )=19.218 E(ELEC)=22.711 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=2.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27407.358 E(kin)=3441.839 temperature=126.304 | | Etotal =-30849.197 grad(E)=18.058 E(BOND)=1944.396 E(ANGL)=1138.337 | | E(DIHE)=3921.373 E(IMPR)=266.017 E(VDW )=2682.336 E(ELEC)=-40876.657 | | E(HARM)=0.000 E(CDIH)=17.634 E(NCS )=0.000 E(NOE )=57.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.260 E(kin)=48.595 temperature=1.783 | | Etotal =185.726 grad(E)=0.333 E(BOND)=27.558 E(ANGL)=39.122 | | E(DIHE)=9.620 E(IMPR)=10.132 E(VDW )=117.672 E(ELEC)=217.825 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1243124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27569.473 E(kin)=3392.856 temperature=124.507 | | Etotal =-30962.330 grad(E)=17.886 E(BOND)=1920.965 E(ANGL)=1124.571 | | E(DIHE)=3913.968 E(IMPR)=260.421 E(VDW )=2816.854 E(ELEC)=-41073.163 | | E(HARM)=0.000 E(CDIH)=17.783 E(NCS )=0.000 E(NOE )=56.272 | | 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)=-27580.332 E(kin)=3403.113 temperature=124.883 | | Etotal =-30983.445 grad(E)=17.838 E(BOND)=1938.102 E(ANGL)=1126.434 | | E(DIHE)=3917.650 E(IMPR)=256.639 E(VDW )=2814.747 E(ELEC)=-41111.749 | | E(HARM)=0.000 E(CDIH)=17.843 E(NCS )=0.000 E(NOE )=56.889 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.446 E(kin)=15.739 temperature=0.578 | | Etotal =19.902 grad(E)=0.107 E(BOND)=16.910 E(ANGL)=16.114 | | E(DIHE)=4.902 E(IMPR)=7.669 E(VDW )=11.514 E(ELEC)=18.149 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27450.602 E(kin)=3432.157 temperature=125.949 | | Etotal =-30882.759 grad(E)=18.003 E(BOND)=1942.823 E(ANGL)=1135.361 | | E(DIHE)=3920.442 E(IMPR)=263.673 E(VDW )=2715.438 E(ELEC)=-40935.430 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=57.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.074 E(kin)=45.981 temperature=1.687 | | Etotal =171.315 grad(E)=0.308 E(BOND)=25.466 E(ANGL)=35.205 | | E(DIHE)=8.833 E(IMPR)=10.401 E(VDW )=117.071 E(ELEC)=214.548 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.01023 -0.01222 0.00725 ang. mom. [amu A/ps] : 270121.43324 -83188.26881 -45451.90586 kin. ener. [Kcal/mol] : 0.16748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-28239.989 E(kin)=2684.204 temperature=98.502 | | Etotal =-30924.194 grad(E)=17.996 E(BOND)=1920.965 E(ANGL)=1162.707 | | E(DIHE)=3913.968 E(IMPR)=260.421 E(VDW )=2816.854 E(ELEC)=-41073.163 | | E(HARM)=0.000 E(CDIH)=17.783 E(NCS )=0.000 E(NOE )=56.272 | | 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 1244929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28959.016 E(kin)=2759.261 temperature=101.256 | | Etotal =-31718.277 grad(E)=15.961 E(BOND)=1778.809 E(ANGL)=979.199 | | E(DIHE)=3910.272 E(IMPR)=229.586 E(VDW )=2805.881 E(ELEC)=-41506.245 | | E(HARM)=0.000 E(CDIH)=19.669 E(NCS )=0.000 E(NOE )=64.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28680.659 E(kin)=2813.182 temperature=103.235 | | Etotal =-31493.841 grad(E)=16.439 E(BOND)=1801.305 E(ANGL)=1019.779 | | E(DIHE)=3917.391 E(IMPR)=232.696 E(VDW )=2770.036 E(ELEC)=-41310.826 | | E(HARM)=0.000 E(CDIH)=17.143 E(NCS )=0.000 E(NOE )=58.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.324 E(kin)=49.031 temperature=1.799 | | Etotal =187.519 grad(E)=0.377 E(BOND)=33.444 E(ANGL)=43.582 | | E(DIHE)=3.646 E(IMPR)=6.589 E(VDW )=21.655 E(ELEC)=123.906 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=3.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1245071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29058.488 E(kin)=2724.531 temperature=99.981 | | Etotal =-31783.019 grad(E)=15.839 E(BOND)=1814.089 E(ANGL)=960.829 | | E(DIHE)=3913.847 E(IMPR)=239.793 E(VDW )=2933.490 E(ELEC)=-41719.686 | | E(HARM)=0.000 E(CDIH)=17.075 E(NCS )=0.000 E(NOE )=57.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29005.252 E(kin)=2736.010 temperature=100.403 | | Etotal =-31741.262 grad(E)=15.992 E(BOND)=1769.348 E(ANGL)=972.167 | | E(DIHE)=3911.853 E(IMPR)=229.124 E(VDW )=2876.734 E(ELEC)=-41576.102 | | E(HARM)=0.000 E(CDIH)=16.641 E(NCS )=0.000 E(NOE )=58.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.301 E(kin)=19.923 temperature=0.731 | | Etotal =35.901 grad(E)=0.177 E(BOND)=22.824 E(ANGL)=14.520 | | E(DIHE)=2.857 E(IMPR)=5.471 E(VDW )=30.238 E(ELEC)=61.610 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=4.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28842.955 E(kin)=2774.596 temperature=101.819 | | Etotal =-31617.551 grad(E)=16.215 E(BOND)=1785.326 E(ANGL)=995.973 | | E(DIHE)=3914.622 E(IMPR)=230.910 E(VDW )=2823.385 E(ELEC)=-41443.464 | | E(HARM)=0.000 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=58.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.858 E(kin)=53.753 temperature=1.973 | | Etotal =183.113 grad(E)=0.369 E(BOND)=32.788 E(ANGL)=40.272 | | E(DIHE)=4.289 E(IMPR)=6.314 E(VDW )=59.479 E(ELEC)=164.824 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1245616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29094.551 E(kin)=2744.487 temperature=100.714 | | Etotal =-31839.039 grad(E)=15.881 E(BOND)=1738.640 E(ANGL)=956.657 | | E(DIHE)=3927.859 E(IMPR)=236.057 E(VDW )=2872.780 E(ELEC)=-41646.732 | | E(HARM)=0.000 E(CDIH)=19.905 E(NCS )=0.000 E(NOE )=55.795 | | 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)=-29082.421 E(kin)=2730.293 temperature=100.193 | | Etotal =-31812.714 grad(E)=15.892 E(BOND)=1762.945 E(ANGL)=958.712 | | E(DIHE)=3919.915 E(IMPR)=234.584 E(VDW )=2920.900 E(ELEC)=-41679.161 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=52.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.115 E(kin)=17.931 temperature=0.658 | | Etotal =22.303 grad(E)=0.135 E(BOND)=19.803 E(ANGL)=13.021 | | E(DIHE)=4.656 E(IMPR)=7.078 E(VDW )=22.758 E(ELEC)=22.148 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28922.777 E(kin)=2759.828 temperature=101.277 | | Etotal =-31682.606 grad(E)=16.108 E(BOND)=1777.866 E(ANGL)=983.553 | | E(DIHE)=3916.386 E(IMPR)=232.135 E(VDW )=2855.890 E(ELEC)=-41522.030 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=56.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.420 E(kin)=49.695 temperature=1.824 | | Etotal =176.021 grad(E)=0.347 E(BOND)=30.963 E(ANGL)=38.030 | | E(DIHE)=5.071 E(IMPR)=6.803 E(VDW )=68.149 E(ELEC)=174.985 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=4.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1246652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1247375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29023.247 E(kin)=2734.479 temperature=100.347 | | Etotal =-31757.727 grad(E)=16.051 E(BOND)=1771.408 E(ANGL)=1004.608 | | E(DIHE)=3919.667 E(IMPR)=239.182 E(VDW )=2891.874 E(ELEC)=-41658.944 | | E(HARM)=0.000 E(CDIH)=15.148 E(NCS )=0.000 E(NOE )=59.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29075.322 E(kin)=2716.298 temperature=99.679 | | Etotal =-31791.620 grad(E)=15.894 E(BOND)=1764.655 E(ANGL)=974.818 | | E(DIHE)=3925.831 E(IMPR)=237.745 E(VDW )=2856.277 E(ELEC)=-41626.859 | | E(HARM)=0.000 E(CDIH)=17.108 E(NCS )=0.000 E(NOE )=58.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.197 E(kin)=15.578 temperature=0.572 | | Etotal =34.951 grad(E)=0.130 E(BOND)=19.863 E(ANGL)=18.837 | | E(DIHE)=6.074 E(IMPR)=4.450 E(VDW )=30.943 E(ELEC)=20.149 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=1.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28960.913 E(kin)=2748.946 temperature=100.877 | | Etotal =-31709.859 grad(E)=16.054 E(BOND)=1774.563 E(ANGL)=981.369 | | E(DIHE)=3918.748 E(IMPR)=233.537 E(VDW )=2855.987 E(ELEC)=-41548.237 | | E(HARM)=0.000 E(CDIH)=16.959 E(NCS )=0.000 E(NOE )=57.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.224 E(kin)=47.625 temperature=1.748 | | Etotal =160.534 grad(E)=0.321 E(BOND)=29.162 E(ANGL)=34.463 | | E(DIHE)=6.726 E(IMPR)=6.750 E(VDW )=61.014 E(ELEC)=158.515 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.00633 0.00640 -0.01458 ang. mom. [amu A/ps] : 64971.87177 -44404.79740 -8885.15042 kin. ener. [Kcal/mol] : 0.16043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-29735.738 E(kin)=2021.989 temperature=74.200 | | Etotal =-31757.727 grad(E)=16.051 E(BOND)=1771.408 E(ANGL)=1004.608 | | E(DIHE)=3919.667 E(IMPR)=239.182 E(VDW )=2891.874 E(ELEC)=-41658.944 | | E(HARM)=0.000 E(CDIH)=15.148 E(NCS )=0.000 E(NOE )=59.331 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1248409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30468.622 E(kin)=2070.606 temperature=75.985 | | Etotal =-32539.228 grad(E)=14.052 E(BOND)=1606.561 E(ANGL)=843.111 | | E(DIHE)=3919.020 E(IMPR)=205.223 E(VDW )=2965.672 E(ELEC)=-42146.230 | | E(HARM)=0.000 E(CDIH)=16.854 E(NCS )=0.000 E(NOE )=50.561 | | 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)=-30177.062 E(kin)=2133.832 temperature=78.305 | | Etotal =-32310.894 grad(E)=14.352 E(BOND)=1637.260 E(ANGL)=874.271 | | E(DIHE)=3924.608 E(IMPR)=210.059 E(VDW )=2877.268 E(ELEC)=-41905.800 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=54.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.349 E(kin)=47.052 temperature=1.727 | | Etotal =194.098 grad(E)=0.494 E(BOND)=35.402 E(ANGL)=39.949 | | E(DIHE)=3.466 E(IMPR)=6.853 E(VDW )=35.595 E(ELEC)=151.714 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=2.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30548.622 E(kin)=2050.046 temperature=75.230 | | Etotal =-32598.668 grad(E)=13.699 E(BOND)=1638.058 E(ANGL)=818.040 | | E(DIHE)=3912.221 E(IMPR)=200.792 E(VDW )=3061.140 E(ELEC)=-42301.591 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=56.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30523.770 E(kin)=2052.440 temperature=75.318 | | Etotal =-32576.210 grad(E)=13.795 E(BOND)=1598.671 E(ANGL)=825.875 | | E(DIHE)=3915.177 E(IMPR)=203.785 E(VDW )=3030.468 E(ELEC)=-42217.258 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=50.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.785 E(kin)=20.665 temperature=0.758 | | Etotal =24.358 grad(E)=0.218 E(BOND)=26.228 E(ANGL)=14.191 | | E(DIHE)=3.769 E(IMPR)=4.823 E(VDW )=29.443 E(ELEC)=48.428 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=3.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30350.416 E(kin)=2093.136 temperature=76.811 | | Etotal =-32443.552 grad(E)=14.073 E(BOND)=1617.965 E(ANGL)=850.073 | | E(DIHE)=3919.892 E(IMPR)=206.922 E(VDW )=2953.868 E(ELEC)=-42061.529 | | E(HARM)=0.000 E(CDIH)=16.594 E(NCS )=0.000 E(NOE )=52.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.884 E(kin)=54.559 temperature=2.002 | | Etotal =191.655 grad(E)=0.473 E(BOND)=36.646 E(ANGL)=38.525 | | E(DIHE)=5.945 E(IMPR)=6.705 E(VDW )=83.274 E(ELEC)=192.179 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=3.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1251799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30555.724 E(kin)=2067.314 temperature=75.864 | | Etotal =-32623.038 grad(E)=13.612 E(BOND)=1596.901 E(ANGL)=808.027 | | E(DIHE)=3914.603 E(IMPR)=206.138 E(VDW )=3054.427 E(ELEC)=-42271.110 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=52.181 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-30559.065 E(kin)=2044.902 temperature=75.041 | | Etotal =-32603.967 grad(E)=13.742 E(BOND)=1600.698 E(ANGL)=821.867 | | E(DIHE)=3911.356 E(IMPR)=198.079 E(VDW )=3067.616 E(ELEC)=-42273.312 | | E(HARM)=0.000 E(CDIH)=15.932 E(NCS )=0.000 E(NOE )=53.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.746 E(kin)=17.114 temperature=0.628 | | Etotal =17.186 grad(E)=0.127 E(BOND)=26.153 E(ANGL)=10.784 | | E(DIHE)=3.745 E(IMPR)=3.767 E(VDW )=11.509 E(ELEC)=25.280 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30419.966 E(kin)=2077.058 temperature=76.221 | | Etotal =-32497.024 grad(E)=13.963 E(BOND)=1612.209 E(ANGL)=840.671 | | E(DIHE)=3917.047 E(IMPR)=203.975 E(VDW )=2991.784 E(ELEC)=-42132.123 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=53.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.569 E(kin)=50.981 temperature=1.871 | | Etotal =174.083 grad(E)=0.423 E(BOND)=34.490 E(ANGL)=34.714 | | E(DIHE)=6.666 E(IMPR)=7.217 E(VDW )=86.847 E(ELEC)=186.553 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1252960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1253572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30501.228 E(kin)=2029.767 temperature=74.486 | | Etotal =-32530.995 grad(E)=13.953 E(BOND)=1606.637 E(ANGL)=860.033 | | E(DIHE)=3901.478 E(IMPR)=201.922 E(VDW )=2994.388 E(ELEC)=-42162.128 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=50.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30538.595 E(kin)=2036.681 temperature=74.740 | | Etotal =-32575.276 grad(E)=13.779 E(BOND)=1601.873 E(ANGL)=825.793 | | E(DIHE)=3910.059 E(IMPR)=196.836 E(VDW )=3007.409 E(ELEC)=-42186.471 | | E(HARM)=0.000 E(CDIH)=16.318 E(NCS )=0.000 E(NOE )=52.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.805 E(kin)=15.995 temperature=0.587 | | Etotal =27.352 grad(E)=0.117 E(BOND)=28.992 E(ANGL)=17.076 | | E(DIHE)=4.827 E(IMPR)=4.260 E(VDW )=32.861 E(ELEC)=48.121 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=1.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30449.623 E(kin)=2066.964 temperature=75.851 | | Etotal =-32516.587 grad(E)=13.917 E(BOND)=1609.625 E(ANGL)=836.952 | | E(DIHE)=3915.300 E(IMPR)=202.190 E(VDW )=2995.690 E(ELEC)=-42145.710 | | E(HARM)=0.000 E(CDIH)=16.359 E(NCS )=0.000 E(NOE )=53.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.879 E(kin)=48.155 temperature=1.767 | | Etotal =155.125 grad(E)=0.379 E(BOND)=33.501 E(ANGL)=31.909 | | E(DIHE)=6.950 E(IMPR)=7.290 E(VDW )=77.282 E(ELEC)=165.028 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.00119 0.00948 0.00694 ang. mom. [amu A/ps] : -15407.78609 32764.75792 -69425.28792 kin. ener. [Kcal/mol] : 0.07615 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-31159.502 E(kin)=1371.494 temperature=50.329 | | Etotal =-32530.995 grad(E)=13.953 E(BOND)=1606.637 E(ANGL)=860.033 | | E(DIHE)=3901.478 E(IMPR)=201.922 E(VDW )=2994.388 E(ELEC)=-42162.128 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=50.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1254654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31937.592 E(kin)=1396.849 temperature=51.260 | | Etotal =-33334.441 grad(E)=11.230 E(BOND)=1432.428 E(ANGL)=675.861 | | E(DIHE)=3904.110 E(IMPR)=175.050 E(VDW )=3130.147 E(ELEC)=-42719.208 | | E(HARM)=0.000 E(CDIH)=14.893 E(NCS )=0.000 E(NOE )=52.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31649.807 E(kin)=1457.258 temperature=53.477 | | Etotal =-33107.064 grad(E)=11.824 E(BOND)=1474.016 E(ANGL)=719.396 | | E(DIHE)=3903.741 E(IMPR)=172.319 E(VDW )=3033.661 E(ELEC)=-42476.752 | | E(HARM)=0.000 E(CDIH)=15.899 E(NCS )=0.000 E(NOE )=50.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.303 E(kin)=52.916 temperature=1.942 | | Etotal =198.559 grad(E)=0.575 E(BOND)=34.623 E(ANGL)=40.069 | | E(DIHE)=2.123 E(IMPR)=6.587 E(VDW )=55.635 E(ELEC)=179.331 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1255308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32012.692 E(kin)=1369.948 temperature=50.273 | | Etotal =-33382.640 grad(E)=10.967 E(BOND)=1462.445 E(ANGL)=671.341 | | E(DIHE)=3899.750 E(IMPR)=167.615 E(VDW )=3151.722 E(ELEC)=-42803.648 | | E(HARM)=0.000 E(CDIH)=13.747 E(NCS )=0.000 E(NOE )=54.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31988.304 E(kin)=1370.557 temperature=50.295 | | Etotal =-33358.862 grad(E)=11.183 E(BOND)=1441.823 E(ANGL)=683.490 | | E(DIHE)=3902.738 E(IMPR)=167.547 E(VDW )=3138.729 E(ELEC)=-42758.818 | | E(HARM)=0.000 E(CDIH)=14.195 E(NCS )=0.000 E(NOE )=51.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.717 E(kin)=17.250 temperature=0.633 | | Etotal =22.016 grad(E)=0.240 E(BOND)=17.758 E(ANGL)=12.414 | | E(DIHE)=2.108 E(IMPR)=4.146 E(VDW )=8.866 E(ELEC)=23.273 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=1.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31819.056 E(kin)=1413.907 temperature=51.886 | | Etotal =-33232.963 grad(E)=11.504 E(BOND)=1457.920 E(ANGL)=701.443 | | E(DIHE)=3903.240 E(IMPR)=169.933 E(VDW )=3086.195 E(ELEC)=-42617.785 | | E(HARM)=0.000 E(CDIH)=15.047 E(NCS )=0.000 E(NOE )=51.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.195 E(kin)=58.550 temperature=2.149 | | Etotal =189.224 grad(E)=0.544 E(BOND)=31.877 E(ANGL)=34.672 | | E(DIHE)=2.174 E(IMPR)=5.999 E(VDW )=65.930 E(ELEC)=190.370 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=2.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1255759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32008.446 E(kin)=1379.389 temperature=50.619 | | Etotal =-33387.836 grad(E)=11.029 E(BOND)=1443.972 E(ANGL)=667.690 | | E(DIHE)=3907.813 E(IMPR)=160.005 E(VDW )=3148.457 E(ELEC)=-42785.351 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=51.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32019.517 E(kin)=1362.444 temperature=49.997 | | Etotal =-33381.960 grad(E)=11.113 E(BOND)=1436.201 E(ANGL)=678.869 | | E(DIHE)=3902.855 E(IMPR)=169.964 E(VDW )=3143.132 E(ELEC)=-42777.675 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=49.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.102 E(kin)=14.030 temperature=0.515 | | Etotal =14.482 grad(E)=0.148 E(BOND)=16.380 E(ANGL)=8.856 | | E(DIHE)=2.163 E(IMPR)=3.455 E(VDW )=6.270 E(ELEC)=16.157 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31885.876 E(kin)=1396.753 temperature=51.256 | | Etotal =-33282.629 grad(E)=11.373 E(BOND)=1450.680 E(ANGL)=693.918 | | E(DIHE)=3903.112 E(IMPR)=169.943 E(VDW )=3105.174 E(ELEC)=-42671.082 | | E(HARM)=0.000 E(CDIH)=15.206 E(NCS )=0.000 E(NOE )=50.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.983 E(kin)=54.218 temperature=1.990 | | Etotal =169.923 grad(E)=0.489 E(BOND)=29.524 E(ANGL)=30.673 | | E(DIHE)=2.178 E(IMPR)=5.289 E(VDW )=60.261 E(ELEC)=172.999 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1256165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1257051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31968.533 E(kin)=1348.800 temperature=49.497 | | Etotal =-33317.333 grad(E)=11.385 E(BOND)=1472.225 E(ANGL)=697.828 | | E(DIHE)=3906.388 E(IMPR)=173.202 E(VDW )=3092.415 E(ELEC)=-42725.516 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=53.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31991.301 E(kin)=1357.412 temperature=49.813 | | Etotal =-33348.712 grad(E)=11.169 E(BOND)=1441.006 E(ANGL)=680.494 | | E(DIHE)=3914.028 E(IMPR)=169.570 E(VDW )=3111.271 E(ELEC)=-42734.049 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=53.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.273 E(kin)=9.489 temperature=0.348 | | Etotal =16.181 grad(E)=0.137 E(BOND)=14.214 E(ANGL)=9.497 | | E(DIHE)=3.272 E(IMPR)=3.407 E(VDW )=16.912 E(ELEC)=27.070 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=1.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-31912.232 E(kin)=1386.918 temperature=50.895 | | Etotal =-33299.150 grad(E)=11.322 E(BOND)=1448.262 E(ANGL)=690.562 | | E(DIHE)=3905.841 E(IMPR)=169.850 E(VDW )=3106.698 E(ELEC)=-42686.824 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=51.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.475 E(kin)=50.173 temperature=1.841 | | Etotal =150.132 grad(E)=0.438 E(BOND)=26.867 E(ANGL)=27.603 | | E(DIHE)=5.346 E(IMPR)=4.889 E(VDW )=52.934 E(ELEC)=152.883 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=2.806 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 velocity [A/ps] : -0.00417 -0.00611 -0.01441 ang. mom. [amu A/ps] : 79041.34125 46315.43834 31469.20846 kin. ener. [Kcal/mol] : 0.14323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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)=-32640.222 E(kin)=677.111 temperature=24.848 | | Etotal =-33317.333 grad(E)=11.385 E(BOND)=1472.225 E(ANGL)=697.828 | | E(DIHE)=3906.388 E(IMPR)=173.202 E(VDW )=3092.415 E(ELEC)=-42725.516 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=53.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33378.785 E(kin)=711.586 temperature=26.113 | | Etotal =-34090.371 grad(E)=7.810 E(BOND)=1295.244 E(ANGL)=544.366 | | E(DIHE)=3903.694 E(IMPR)=140.279 E(VDW )=3146.387 E(ELEC)=-43185.743 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=49.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33111.734 E(kin)=771.472 temperature=28.311 | | Etotal =-33883.205 grad(E)=8.560 E(BOND)=1303.095 E(ANGL)=567.734 | | E(DIHE)=3908.346 E(IMPR)=148.549 E(VDW )=3085.166 E(ELEC)=-42962.994 | | E(HARM)=0.000 E(CDIH)=14.855 E(NCS )=0.000 E(NOE )=52.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.580 E(kin)=52.240 temperature=1.917 | | Etotal =185.063 grad(E)=0.750 E(BOND)=33.719 E(ANGL)=31.957 | | E(DIHE)=2.825 E(IMPR)=6.804 E(VDW )=28.870 E(ELEC)=145.248 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1258588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33470.078 E(kin)=687.216 temperature=25.219 | | Etotal =-34157.294 grad(E)=7.404 E(BOND)=1300.136 E(ANGL)=519.746 | | E(DIHE)=3890.743 E(IMPR)=143.842 E(VDW )=3255.576 E(ELEC)=-43330.718 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=49.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33433.160 E(kin)=691.576 temperature=25.379 | | Etotal =-34124.735 grad(E)=7.721 E(BOND)=1274.983 E(ANGL)=532.664 | | E(DIHE)=3899.693 E(IMPR)=139.319 E(VDW )=3210.612 E(ELEC)=-43243.720 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=47.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.349 E(kin)=15.253 temperature=0.560 | | Etotal =26.189 grad(E)=0.312 E(BOND)=18.598 E(ANGL)=11.861 | | E(DIHE)=4.591 E(IMPR)=3.757 E(VDW )=32.498 E(ELEC)=49.388 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=1.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33272.447 E(kin)=731.524 temperature=26.845 | | Etotal =-34003.970 grad(E)=8.141 E(BOND)=1289.039 E(ANGL)=550.199 | | E(DIHE)=3904.020 E(IMPR)=143.934 E(VDW )=3147.889 E(ELEC)=-43103.357 | | E(HARM)=0.000 E(CDIH)=14.398 E(NCS )=0.000 E(NOE )=49.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.086 E(kin)=55.468 temperature=2.035 | | Etotal =179.029 grad(E)=0.711 E(BOND)=30.643 E(ANGL)=29.807 | | E(DIHE)=5.766 E(IMPR)=7.177 E(VDW )=69.850 E(ELEC)=177.397 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=2.684 | | 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 1261467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33459.222 E(kin)=694.175 temperature=25.474 | | Etotal =-34153.397 grad(E)=7.526 E(BOND)=1280.594 E(ANGL)=521.714 | | E(DIHE)=3890.780 E(IMPR)=141.679 E(VDW )=3272.744 E(ELEC)=-43323.562 | | E(HARM)=0.000 E(CDIH)=13.780 E(NCS )=0.000 E(NOE )=48.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33468.013 E(kin)=680.343 temperature=24.966 | | Etotal =-34148.355 grad(E)=7.633 E(BOND)=1274.991 E(ANGL)=532.732 | | E(DIHE)=3892.952 E(IMPR)=137.278 E(VDW )=3266.967 E(ELEC)=-43315.195 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=47.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.281 E(kin)=10.386 temperature=0.381 | | Etotal =11.918 grad(E)=0.192 E(BOND)=16.026 E(ANGL)=8.089 | | E(DIHE)=1.816 E(IMPR)=2.715 E(VDW )=5.176 E(ELEC)=14.756 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=2.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33337.635 E(kin)=714.463 temperature=26.219 | | Etotal =-34052.099 grad(E)=7.971 E(BOND)=1284.356 E(ANGL)=544.377 | | E(DIHE)=3900.330 E(IMPR)=141.716 E(VDW )=3187.582 E(ELEC)=-43173.970 | | E(HARM)=0.000 E(CDIH)=14.329 E(NCS )=0.000 E(NOE )=49.181 | | 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 150 steps ----------------------- | E(kin)+E(total)=207.092 E(kin)=51.664 temperature=1.896 | | Etotal =161.393 grad(E)=0.638 E(BOND)=27.486 E(ANGL)=26.114 | | E(DIHE)=7.105 E(IMPR)=6.829 E(VDW )=80.079 E(ELEC)=176.138 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1262534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33415.321 E(kin)=661.852 temperature=24.288 | | Etotal =-34077.174 grad(E)=8.022 E(BOND)=1292.357 E(ANGL)=558.248 | | E(DIHE)=3888.894 E(IMPR)=142.368 E(VDW )=3195.885 E(ELEC)=-43219.117 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=50.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33445.801 E(kin)=675.479 temperature=24.788 | | Etotal =-34121.280 grad(E)=7.698 E(BOND)=1276.902 E(ANGL)=540.301 | | E(DIHE)=3890.994 E(IMPR)=138.649 E(VDW )=3231.526 E(ELEC)=-43261.177 | | E(HARM)=0.000 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=47.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.097 E(kin)=7.834 temperature=0.287 | | Etotal =18.807 grad(E)=0.145 E(BOND)=16.546 E(ANGL)=10.425 | | E(DIHE)=1.563 E(IMPR)=2.247 E(VDW )=24.759 E(ELEC)=37.519 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.982 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33364.677 E(kin)=704.717 temperature=25.861 | | Etotal =-34069.394 grad(E)=7.903 E(BOND)=1282.493 E(ANGL)=543.358 | | E(DIHE)=3897.996 E(IMPR)=140.949 E(VDW )=3198.568 E(ELEC)=-43195.771 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=48.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.496 E(kin)=47.981 temperature=1.761 | | Etotal =143.253 grad(E)=0.570 E(BOND)=25.406 E(ANGL)=23.275 | | E(DIHE)=7.404 E(IMPR)=6.165 E(VDW )=72.971 E(ELEC)=158.261 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=2.614 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.54965 -0.14635 -10.14941 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= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34077.174 grad(E)=8.022 E(BOND)=1292.357 E(ANGL)=558.248 | | E(DIHE)=3888.894 E(IMPR)=142.368 E(VDW )=3195.885 E(ELEC)=-43219.117 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=50.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34085.118 grad(E)=7.867 E(BOND)=1288.735 E(ANGL)=554.813 | | E(DIHE)=3888.882 E(IMPR)=141.720 E(VDW )=3195.752 E(ELEC)=-43219.184 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=49.994 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34149.603 grad(E)=6.521 E(BOND)=1258.747 E(ANGL)=527.323 | | E(DIHE)=3888.795 E(IMPR)=136.768 E(VDW )=3194.610 E(ELEC)=-43219.785 | | E(HARM)=0.000 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=49.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34283.720 grad(E)=4.412 E(BOND)=1181.327 E(ANGL)=480.358 | | E(DIHE)=3888.907 E(IMPR)=134.309 E(VDW )=3190.620 E(ELEC)=-43222.557 | | E(HARM)=0.000 E(CDIH)=13.918 E(NCS )=0.000 E(NOE )=49.398 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34312.746 grad(E)=7.013 E(BOND)=1143.834 E(ANGL)=470.599 | | E(DIHE)=3888.561 E(IMPR)=156.058 E(VDW )=3187.185 E(ELEC)=-43221.809 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=49.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-34324.401 grad(E)=4.307 E(BOND)=1153.327 E(ANGL)=473.080 | | E(DIHE)=3888.646 E(IMPR)=131.336 E(VDW )=3188.300 E(ELEC)=-43222.071 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=49.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-34375.291 grad(E)=2.360 E(BOND)=1129.167 E(ANGL)=459.875 | | E(DIHE)=3888.647 E(IMPR)=120.604 E(VDW )=3185.290 E(ELEC)=-43221.455 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=48.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-34380.801 grad(E)=2.818 E(BOND)=1126.156 E(ANGL)=457.064 | | E(DIHE)=3888.719 E(IMPR)=121.886 E(VDW )=3184.106 E(ELEC)=-43221.178 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=48.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34398.450 grad(E)=3.333 E(BOND)=1118.923 E(ANGL)=451.397 | | E(DIHE)=3888.931 E(IMPR)=122.344 E(VDW )=3181.357 E(ELEC)=-43223.520 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=48.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-34399.827 grad(E)=2.558 E(BOND)=1119.752 E(ANGL)=452.115 | | E(DIHE)=3888.861 E(IMPR)=118.379 E(VDW )=3181.910 E(ELEC)=-43223.022 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=48.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-34420.606 grad(E)=2.077 E(BOND)=1112.733 E(ANGL)=447.144 | | E(DIHE)=3888.908 E(IMPR)=116.612 E(VDW )=3179.070 E(ELEC)=-43227.090 | | E(HARM)=0.000 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=48.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-34423.082 grad(E)=2.823 E(BOND)=1111.240 E(ANGL)=445.772 | | E(DIHE)=3888.972 E(IMPR)=120.224 E(VDW )=3177.790 E(ELEC)=-43229.057 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=48.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34450.339 grad(E)=2.222 E(BOND)=1107.565 E(ANGL)=440.975 | | E(DIHE)=3889.461 E(IMPR)=115.683 E(VDW )=3172.751 E(ELEC)=-43238.670 | | E(HARM)=0.000 E(CDIH)=13.408 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-34451.169 grad(E)=2.618 E(BOND)=1108.094 E(ANGL)=440.719 | | E(DIHE)=3889.598 E(IMPR)=117.371 E(VDW )=3171.812 E(ELEC)=-43240.655 | | E(HARM)=0.000 E(CDIH)=13.419 E(NCS )=0.000 E(NOE )=48.473 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-34468.076 grad(E)=3.326 E(BOND)=1108.652 E(ANGL)=437.150 | | E(DIHE)=3890.068 E(IMPR)=122.197 E(VDW )=3166.889 E(ELEC)=-43254.905 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=48.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-34469.747 grad(E)=2.487 E(BOND)=1107.485 E(ANGL)=437.343 | | E(DIHE)=3889.935 E(IMPR)=117.353 E(VDW )=3167.918 E(ELEC)=-43251.632 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=48.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34492.963 grad(E)=1.790 E(BOND)=1108.830 E(ANGL)=433.467 | | E(DIHE)=3889.718 E(IMPR)=113.578 E(VDW )=3164.355 E(ELEC)=-43264.844 | | E(HARM)=0.000 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=48.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-34496.997 grad(E)=2.458 E(BOND)=1112.978 E(ANGL)=432.931 | | E(DIHE)=3889.660 E(IMPR)=115.949 E(VDW )=3162.491 E(ELEC)=-43273.063 | | E(HARM)=0.000 E(CDIH)=13.542 E(NCS )=0.000 E(NOE )=48.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-34529.034 grad(E)=2.046 E(BOND)=1117.687 E(ANGL)=428.437 | | E(DIHE)=3889.442 E(IMPR)=115.556 E(VDW )=3157.713 E(ELEC)=-43300.130 | | E(HARM)=0.000 E(CDIH)=13.384 E(NCS )=0.000 E(NOE )=48.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-34530.410 grad(E)=2.488 E(BOND)=1120.990 E(ANGL)=428.933 | | E(DIHE)=3889.429 E(IMPR)=118.004 E(VDW )=3156.837 E(ELEC)=-43306.988 | | E(HARM)=0.000 E(CDIH)=13.397 E(NCS )=0.000 E(NOE )=48.988 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-34540.221 grad(E)=4.771 E(BOND)=1134.261 E(ANGL)=429.186 | | E(DIHE)=3888.639 E(IMPR)=132.893 E(VDW )=3154.560 E(ELEC)=-43342.712 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=49.775 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-34549.990 grad(E)=2.601 E(BOND)=1125.422 E(ANGL)=427.692 | | E(DIHE)=3888.907 E(IMPR)=118.246 E(VDW )=3155.041 E(ELEC)=-43327.959 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=49.428 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-34562.739 grad(E)=2.549 E(BOND)=1133.107 E(ANGL)=426.745 | | E(DIHE)=3888.749 E(IMPR)=118.769 E(VDW )=3154.132 E(ELEC)=-43347.312 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=49.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-34564.506 grad(E)=1.767 E(BOND)=1129.875 E(ANGL)=426.400 | | E(DIHE)=3888.774 E(IMPR)=115.597 E(VDW )=3154.230 E(ELEC)=-43342.316 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=49.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34573.811 grad(E)=1.271 E(BOND)=1129.371 E(ANGL)=425.277 | | E(DIHE)=3888.619 E(IMPR)=112.977 E(VDW )=3153.910 E(ELEC)=-43346.982 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=49.829 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-34575.474 grad(E)=1.750 E(BOND)=1130.121 E(ANGL)=425.228 | | E(DIHE)=3888.554 E(IMPR)=113.687 E(VDW )=3153.806 E(ELEC)=-43349.953 | | E(HARM)=0.000 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=49.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-34585.143 grad(E)=2.399 E(BOND)=1127.527 E(ANGL)=424.210 | | E(DIHE)=3888.082 E(IMPR)=114.925 E(VDW )=3153.487 E(ELEC)=-43356.463 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=49.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-34585.244 grad(E)=2.173 E(BOND)=1127.606 E(ANGL)=424.201 | | E(DIHE)=3888.122 E(IMPR)=114.112 E(VDW )=3153.494 E(ELEC)=-43355.864 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=49.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34598.427 grad(E)=1.432 E(BOND)=1124.261 E(ANGL)=423.615 | | E(DIHE)=3887.925 E(IMPR)=111.352 E(VDW )=3153.579 E(ELEC)=-43362.188 | | E(HARM)=0.000 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=49.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34600.259 grad(E)=1.865 E(BOND)=1123.753 E(ANGL)=424.239 | | E(DIHE)=3887.859 E(IMPR)=112.616 E(VDW )=3153.824 E(ELEC)=-43365.576 | | E(HARM)=0.000 E(CDIH)=13.193 E(NCS )=0.000 E(NOE )=49.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-34611.846 grad(E)=1.761 E(BOND)=1119.497 E(ANGL)=424.274 | | E(DIHE)=3887.618 E(IMPR)=112.526 E(VDW )=3155.004 E(ELEC)=-43373.663 | | E(HARM)=0.000 E(CDIH)=13.137 E(NCS )=0.000 E(NOE )=49.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-34611.872 grad(E)=1.845 E(BOND)=1119.413 E(ANGL)=424.345 | | E(DIHE)=3887.609 E(IMPR)=112.846 E(VDW )=3155.079 E(ELEC)=-43374.058 | | E(HARM)=0.000 E(CDIH)=13.137 E(NCS )=0.000 E(NOE )=49.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34620.419 grad(E)=1.756 E(BOND)=1117.453 E(ANGL)=424.537 | | E(DIHE)=3886.831 E(IMPR)=113.419 E(VDW )=3156.825 E(ELEC)=-43382.315 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=49.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-34620.976 grad(E)=1.360 E(BOND)=1117.275 E(ANGL)=424.192 | | E(DIHE)=3886.974 E(IMPR)=112.010 E(VDW )=3156.422 E(ELEC)=-43380.681 | | E(HARM)=0.000 E(CDIH)=13.170 E(NCS )=0.000 E(NOE )=49.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-34628.335 grad(E)=0.979 E(BOND)=1115.548 E(ANGL)=422.732 | | E(DIHE)=3886.640 E(IMPR)=111.044 E(VDW )=3157.076 E(ELEC)=-43384.143 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=49.557 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-34630.638 grad(E)=1.408 E(BOND)=1115.268 E(ANGL)=422.248 | | E(DIHE)=3886.360 E(IMPR)=112.312 E(VDW )=3157.838 E(ELEC)=-43387.431 | | E(HARM)=0.000 E(CDIH)=13.302 E(NCS )=0.000 E(NOE )=49.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-34641.606 grad(E)=1.701 E(BOND)=1114.739 E(ANGL)=420.163 | | E(DIHE)=3885.895 E(IMPR)=113.326 E(VDW )=3159.615 E(ELEC)=-43397.828 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=49.175 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-34641.810 grad(E)=1.954 E(BOND)=1115.059 E(ANGL)=420.110 | | E(DIHE)=3885.834 E(IMPR)=114.233 E(VDW )=3159.947 E(ELEC)=-43399.444 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=49.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34649.361 grad(E)=2.124 E(BOND)=1119.201 E(ANGL)=420.058 | | E(DIHE)=3885.699 E(IMPR)=115.430 E(VDW )=3162.907 E(ELEC)=-43414.648 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=48.763 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-34650.248 grad(E)=1.531 E(BOND)=1117.736 E(ANGL)=419.756 | | E(DIHE)=3885.718 E(IMPR)=113.287 E(VDW )=3162.104 E(ELEC)=-43410.940 | | E(HARM)=0.000 E(CDIH)=13.242 E(NCS )=0.000 E(NOE )=48.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-34657.932 grad(E)=1.113 E(BOND)=1119.035 E(ANGL)=419.412 | | E(DIHE)=3885.651 E(IMPR)=112.369 E(VDW )=3163.663 E(ELEC)=-43419.773 | | E(HARM)=0.000 E(CDIH)=13.085 E(NCS )=0.000 E(NOE )=48.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-34660.271 grad(E)=1.607 E(BOND)=1121.680 E(ANGL)=419.975 | | E(DIHE)=3885.635 E(IMPR)=113.743 E(VDW )=3165.295 E(ELEC)=-43427.994 | | E(HARM)=0.000 E(CDIH)=12.967 E(NCS )=0.000 E(NOE )=48.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-34665.454 grad(E)=2.320 E(BOND)=1126.778 E(ANGL)=419.447 | | E(DIHE)=3885.189 E(IMPR)=116.829 E(VDW )=3169.157 E(ELEC)=-43443.662 | | E(HARM)=0.000 E(CDIH)=12.799 E(NCS )=0.000 E(NOE )=48.009 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-34667.032 grad(E)=1.474 E(BOND)=1124.547 E(ANGL)=419.246 | | E(DIHE)=3885.319 E(IMPR)=113.628 E(VDW )=3167.816 E(ELEC)=-43438.577 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=48.142 | | 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 =-34673.702 grad(E)=1.216 E(BOND)=1125.096 E(ANGL)=417.222 | | E(DIHE)=3885.158 E(IMPR)=113.359 E(VDW )=3170.114 E(ELEC)=-43445.443 | | E(HARM)=0.000 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=47.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-34673.908 grad(E)=1.438 E(BOND)=1125.506 E(ANGL)=416.971 | | E(DIHE)=3885.136 E(IMPR)=113.966 E(VDW )=3170.628 E(ELEC)=-43446.873 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=47.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-34679.332 grad(E)=1.630 E(BOND)=1126.074 E(ANGL)=415.338 | | E(DIHE)=3885.300 E(IMPR)=113.797 E(VDW )=3173.515 E(ELEC)=-43454.027 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=47.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-34679.496 grad(E)=1.376 E(BOND)=1125.796 E(ANGL)=415.462 | | E(DIHE)=3885.271 E(IMPR)=113.209 E(VDW )=3173.071 E(ELEC)=-43452.986 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=47.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-34684.745 grad(E)=1.156 E(BOND)=1125.733 E(ANGL)=414.772 | | E(DIHE)=3885.406 E(IMPR)=112.662 E(VDW )=3175.427 E(ELEC)=-43459.363 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=47.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-34684.749 grad(E)=1.187 E(BOND)=1125.759 E(ANGL)=414.771 | | E(DIHE)=3885.411 E(IMPR)=112.734 E(VDW )=3175.493 E(ELEC)=-43459.534 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=47.673 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-34690.377 grad(E)=0.837 E(BOND)=1125.035 E(ANGL)=414.899 | | E(DIHE)=3885.373 E(IMPR)=111.568 E(VDW )=3177.360 E(ELEC)=-43465.229 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=47.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-34691.724 grad(E)=1.167 E(BOND)=1125.408 E(ANGL)=415.667 | | E(DIHE)=3885.371 E(IMPR)=111.946 E(VDW )=3178.924 E(ELEC)=-43469.677 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=47.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-34698.230 grad(E)=1.500 E(BOND)=1122.974 E(ANGL)=414.896 | | E(DIHE)=3885.352 E(IMPR)=112.573 E(VDW )=3182.131 E(ELEC)=-43476.912 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=47.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-34698.238 grad(E)=1.449 E(BOND)=1122.994 E(ANGL)=414.878 | | E(DIHE)=3885.351 E(IMPR)=112.443 E(VDW )=3182.015 E(ELEC)=-43476.669 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=47.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-34701.212 grad(E)=1.899 E(BOND)=1121.107 E(ANGL)=414.151 | | E(DIHE)=3885.370 E(IMPR)=113.796 E(VDW )=3185.530 E(ELEC)=-43482.134 | | E(HARM)=0.000 E(CDIH)=12.866 E(NCS )=0.000 E(NOE )=48.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-34702.459 grad(E)=1.120 E(BOND)=1121.380 E(ANGL)=414.146 | | E(DIHE)=3885.352 E(IMPR)=111.754 E(VDW )=3184.242 E(ELEC)=-43480.215 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=48.033 | | 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= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-34706.091 grad(E)=0.788 E(BOND)=1119.673 E(ANGL)=413.136 | | E(DIHE)=3885.335 E(IMPR)=111.457 E(VDW )=3185.626 E(ELEC)=-43482.244 | | E(HARM)=0.000 E(CDIH)=12.833 E(NCS )=0.000 E(NOE )=48.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-34706.952 grad(E)=1.099 E(BOND)=1118.881 E(ANGL)=412.697 | | E(DIHE)=3885.339 E(IMPR)=112.216 E(VDW )=3186.753 E(ELEC)=-43483.820 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=48.143 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-34709.852 grad(E)=1.427 E(BOND)=1118.702 E(ANGL)=412.258 | | E(DIHE)=3885.007 E(IMPR)=113.104 E(VDW )=3189.455 E(ELEC)=-43489.571 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=48.256 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-34710.202 grad(E)=1.040 E(BOND)=1118.542 E(ANGL)=412.237 | | E(DIHE)=3885.084 E(IMPR)=112.184 E(VDW )=3188.767 E(ELEC)=-43488.152 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=48.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-34713.916 grad(E)=0.803 E(BOND)=1119.667 E(ANGL)=412.150 | | E(DIHE)=3884.799 E(IMPR)=111.654 E(VDW )=3190.779 E(ELEC)=-43494.232 | | E(HARM)=0.000 E(CDIH)=12.964 E(NCS )=0.000 E(NOE )=48.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-34714.218 grad(E)=1.034 E(BOND)=1120.381 E(ANGL)=412.290 | | E(DIHE)=3884.702 E(IMPR)=112.043 E(VDW )=3191.566 E(ELEC)=-43496.523 | | E(HARM)=0.000 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=48.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-34718.228 grad(E)=1.177 E(BOND)=1122.796 E(ANGL)=412.220 | | E(DIHE)=3884.633 E(IMPR)=111.852 E(VDW )=3194.517 E(ELEC)=-43505.614 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=48.442 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-34718.228 grad(E)=1.194 E(BOND)=1122.843 E(ANGL)=412.227 | | E(DIHE)=3884.632 E(IMPR)=111.882 E(VDW )=3194.560 E(ELEC)=-43505.740 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=48.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-34722.072 grad(E)=1.064 E(BOND)=1124.783 E(ANGL)=411.812 | | E(DIHE)=3884.545 E(IMPR)=111.784 E(VDW )=3197.735 E(ELEC)=-43514.013 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=48.550 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-34722.079 grad(E)=1.021 E(BOND)=1124.675 E(ANGL)=411.806 | | E(DIHE)=3884.548 E(IMPR)=111.688 E(VDW )=3197.604 E(ELEC)=-43513.683 | | E(HARM)=0.000 E(CDIH)=12.739 E(NCS )=0.000 E(NOE )=48.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-34725.878 grad(E)=0.700 E(BOND)=1124.681 E(ANGL)=411.047 | | E(DIHE)=3884.627 E(IMPR)=111.031 E(VDW )=3199.960 E(ELEC)=-43518.453 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=48.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-34726.424 grad(E)=0.928 E(BOND)=1125.180 E(ANGL)=410.941 | | E(DIHE)=3884.687 E(IMPR)=111.312 E(VDW )=3201.304 E(ELEC)=-43521.066 | | E(HARM)=0.000 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=48.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-34728.956 grad(E)=1.539 E(BOND)=1126.226 E(ANGL)=410.216 | | E(DIHE)=3884.721 E(IMPR)=112.770 E(VDW )=3204.545 E(ELEC)=-43528.663 | | E(HARM)=0.000 E(CDIH)=12.587 E(NCS )=0.000 E(NOE )=48.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-34729.197 grad(E)=1.170 E(BOND)=1125.840 E(ANGL)=410.287 | | E(DIHE)=3884.710 E(IMPR)=111.893 E(VDW )=3203.790 E(ELEC)=-43526.936 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=48.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-34732.554 grad(E)=0.736 E(BOND)=1126.988 E(ANGL)=410.083 | | E(DIHE)=3884.635 E(IMPR)=111.492 E(VDW )=3206.328 E(ELEC)=-43533.338 | | E(HARM)=0.000 E(CDIH)=12.644 E(NCS )=0.000 E(NOE )=48.614 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-34732.710 grad(E)=0.879 E(BOND)=1127.485 E(ANGL)=410.151 | | E(DIHE)=3884.621 E(IMPR)=111.774 E(VDW )=3207.028 E(ELEC)=-43535.044 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=48.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-34735.600 grad(E)=0.665 E(BOND)=1127.032 E(ANGL)=410.304 | | E(DIHE)=3884.584 E(IMPR)=111.454 E(VDW )=3208.744 E(ELEC)=-43538.943 | | E(HARM)=0.000 E(CDIH)=12.623 E(NCS )=0.000 E(NOE )=48.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-34736.388 grad(E)=0.976 E(BOND)=1127.152 E(ANGL)=410.755 | | E(DIHE)=3884.569 E(IMPR)=111.946 E(VDW )=3210.277 E(ELEC)=-43542.293 | | E(HARM)=0.000 E(CDIH)=12.605 E(NCS )=0.000 E(NOE )=48.601 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-34738.387 grad(E)=1.393 E(BOND)=1125.598 E(ANGL)=411.327 | | E(DIHE)=3884.578 E(IMPR)=113.016 E(VDW )=3213.496 E(ELEC)=-43547.621 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=48.623 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-34738.911 grad(E)=0.907 E(BOND)=1125.888 E(ANGL)=411.019 | | E(DIHE)=3884.569 E(IMPR)=111.900 E(VDW )=3212.462 E(ELEC)=-43545.957 | | E(HARM)=0.000 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=48.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-34741.876 grad(E)=0.660 E(BOND)=1123.870 E(ANGL)=410.728 | | E(DIHE)=3884.499 E(IMPR)=111.553 E(VDW )=3214.398 E(ELEC)=-43548.140 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=48.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-34742.320 grad(E)=0.897 E(BOND)=1123.088 E(ANGL)=410.801 | | E(DIHE)=3884.472 E(IMPR)=111.919 E(VDW )=3215.531 E(ELEC)=-43549.369 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=48.619 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-34744.316 grad(E)=1.344 E(BOND)=1121.938 E(ANGL)=410.634 | | E(DIHE)=3884.453 E(IMPR)=112.872 E(VDW )=3218.940 E(ELEC)=-43554.344 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=48.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-34744.697 grad(E)=0.925 E(BOND)=1122.092 E(ANGL)=410.563 | | E(DIHE)=3884.452 E(IMPR)=111.976 E(VDW )=3217.944 E(ELEC)=-43552.924 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=48.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-34747.316 grad(E)=0.704 E(BOND)=1122.308 E(ANGL)=410.482 | | E(DIHE)=3884.613 E(IMPR)=111.770 E(VDW )=3220.524 E(ELEC)=-43558.147 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=48.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-34747.343 grad(E)=0.777 E(BOND)=1122.400 E(ANGL)=410.519 | | E(DIHE)=3884.634 E(IMPR)=111.889 E(VDW )=3220.823 E(ELEC)=-43558.736 | | E(HARM)=0.000 E(CDIH)=12.604 E(NCS )=0.000 E(NOE )=48.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-34749.722 grad(E)=0.640 E(BOND)=1122.781 E(ANGL)=410.508 | | E(DIHE)=3884.839 E(IMPR)=111.441 E(VDW )=3222.817 E(ELEC)=-43563.253 | | E(HARM)=0.000 E(CDIH)=12.639 E(NCS )=0.000 E(NOE )=48.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-34749.924 grad(E)=0.835 E(BOND)=1123.126 E(ANGL)=410.620 | | E(DIHE)=3884.932 E(IMPR)=111.637 E(VDW )=3223.611 E(ELEC)=-43565.007 | | E(HARM)=0.000 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=48.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-34751.741 grad(E)=1.266 E(BOND)=1123.698 E(ANGL)=410.369 | | E(DIHE)=3885.036 E(IMPR)=111.953 E(VDW )=3226.438 E(ELEC)=-43570.456 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=48.463 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-34751.916 grad(E)=0.958 E(BOND)=1123.462 E(ANGL)=410.363 | | E(DIHE)=3885.010 E(IMPR)=111.480 E(VDW )=3225.780 E(ELEC)=-43569.213 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=48.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-34754.377 grad(E)=0.645 E(BOND)=1123.858 E(ANGL)=409.956 | | E(DIHE)=3885.046 E(IMPR)=110.736 E(VDW )=3227.968 E(ELEC)=-43573.144 | | E(HARM)=0.000 E(CDIH)=12.797 E(NCS )=0.000 E(NOE )=48.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-34754.522 grad(E)=0.790 E(BOND)=1124.129 E(ANGL)=409.924 | | E(DIHE)=3885.066 E(IMPR)=110.845 E(VDW )=3228.660 E(ELEC)=-43574.353 | | E(HARM)=0.000 E(CDIH)=12.819 E(NCS )=0.000 E(NOE )=48.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-34756.917 grad(E)=0.615 E(BOND)=1124.773 E(ANGL)=409.529 | | E(DIHE)=3885.192 E(IMPR)=110.303 E(VDW )=3230.700 E(ELEC)=-43578.498 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=48.282 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-34757.254 grad(E)=0.846 E(BOND)=1125.396 E(ANGL)=409.479 | | E(DIHE)=3885.269 E(IMPR)=110.476 E(VDW )=3231.833 E(ELEC)=-43580.737 | | E(HARM)=0.000 E(CDIH)=12.803 E(NCS )=0.000 E(NOE )=48.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-34759.014 grad(E)=1.112 E(BOND)=1127.276 E(ANGL)=409.758 | | E(DIHE)=3885.370 E(IMPR)=111.151 E(VDW )=3235.159 E(ELEC)=-43588.660 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=48.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-34759.269 grad(E)=0.790 E(BOND)=1126.656 E(ANGL)=409.599 | | E(DIHE)=3885.338 E(IMPR)=110.498 E(VDW )=3234.271 E(ELEC)=-43586.585 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=48.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-34761.598 grad(E)=0.583 E(BOND)=1127.330 E(ANGL)=409.766 | | E(DIHE)=3885.376 E(IMPR)=110.363 E(VDW )=3236.481 E(ELEC)=-43591.864 | | E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=48.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-34761.873 grad(E)=0.775 E(BOND)=1127.927 E(ANGL)=410.004 | | E(DIHE)=3885.403 E(IMPR)=110.662 E(VDW )=3237.569 E(ELEC)=-43594.397 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=48.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-34763.231 grad(E)=1.285 E(BOND)=1128.166 E(ANGL)=409.774 | | E(DIHE)=3885.175 E(IMPR)=111.698 E(VDW )=3240.840 E(ELEC)=-43599.768 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=47.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-34763.590 grad(E)=0.848 E(BOND)=1127.957 E(ANGL)=409.767 | | E(DIHE)=3885.243 E(IMPR)=110.826 E(VDW )=3239.798 E(ELEC)=-43598.085 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=47.993 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1263722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-34765.785 grad(E)=0.592 E(BOND)=1127.359 E(ANGL)=409.164 | | E(DIHE)=3885.041 E(IMPR)=110.453 E(VDW )=3242.116 E(ELEC)=-43600.729 | | E(HARM)=0.000 E(CDIH)=12.855 E(NCS )=0.000 E(NOE )=47.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-34765.968 grad(E)=0.752 E(BOND)=1127.302 E(ANGL)=409.057 | | E(DIHE)=3884.969 E(IMPR)=110.632 E(VDW )=3243.025 E(ELEC)=-43601.740 | | E(HARM)=0.000 E(CDIH)=12.843 E(NCS )=0.000 E(NOE )=47.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-34768.225 grad(E)=0.706 E(BOND)=1126.319 E(ANGL)=408.618 | | E(DIHE)=3884.998 E(IMPR)=110.280 E(VDW )=3245.565 E(ELEC)=-43604.752 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=47.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-34768.329 grad(E)=0.870 E(BOND)=1126.181 E(ANGL)=408.577 | | E(DIHE)=3885.010 E(IMPR)=110.459 E(VDW )=3246.252 E(ELEC)=-43605.548 | | E(HARM)=0.000 E(CDIH)=12.824 E(NCS )=0.000 E(NOE )=47.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-34769.732 grad(E)=1.169 E(BOND)=1125.746 E(ANGL)=408.865 | | E(DIHE)=3885.268 E(IMPR)=110.701 E(VDW )=3249.488 E(ELEC)=-43610.592 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=47.919 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-34770.008 grad(E)=0.793 E(BOND)=1125.755 E(ANGL)=408.708 | | E(DIHE)=3885.191 E(IMPR)=110.165 E(VDW )=3248.541 E(ELEC)=-43609.140 | | E(HARM)=0.000 E(CDIH)=12.854 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-34771.906 grad(E)=0.513 E(BOND)=1125.479 E(ANGL)=409.002 | | E(DIHE)=3885.370 E(IMPR)=109.772 E(VDW )=3250.459 E(ELEC)=-43612.813 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=47.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-34772.198 grad(E)=0.665 E(BOND)=1125.523 E(ANGL)=409.304 | | E(DIHE)=3885.484 E(IMPR)=109.968 E(VDW )=3251.582 E(ELEC)=-43614.919 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=47.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-34774.199 grad(E)=0.531 E(BOND)=1125.034 E(ANGL)=409.101 | | E(DIHE)=3885.422 E(IMPR)=110.050 E(VDW )=3253.742 E(ELEC)=-43618.383 | | E(HARM)=0.000 E(CDIH)=12.824 E(NCS )=0.000 E(NOE )=48.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-34774.393 grad(E)=0.701 E(BOND)=1125.037 E(ANGL)=409.154 | | E(DIHE)=3885.401 E(IMPR)=110.349 E(VDW )=3254.673 E(ELEC)=-43619.845 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=48.036 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-34775.514 grad(E)=1.179 E(BOND)=1124.672 E(ANGL)=408.250 | | E(DIHE)=3885.480 E(IMPR)=111.432 E(VDW )=3257.973 E(ELEC)=-43624.129 | | E(HARM)=0.000 E(CDIH)=12.736 E(NCS )=0.000 E(NOE )=48.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-34775.867 grad(E)=0.758 E(BOND)=1124.680 E(ANGL)=408.467 | | E(DIHE)=3885.450 E(IMPR)=110.570 E(VDW )=3256.877 E(ELEC)=-43622.726 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=48.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-34777.842 grad(E)=0.550 E(BOND)=1124.690 E(ANGL)=407.747 | | E(DIHE)=3885.442 E(IMPR)=110.379 E(VDW )=3259.162 E(ELEC)=-43626.087 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=48.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-34778.101 grad(E)=0.734 E(BOND)=1124.935 E(ANGL)=407.532 | | E(DIHE)=3885.443 E(IMPR)=110.599 E(VDW )=3260.361 E(ELEC)=-43627.814 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=48.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-34779.236 grad(E)=1.224 E(BOND)=1126.655 E(ANGL)=407.611 | | E(DIHE)=3885.444 E(IMPR)=111.307 E(VDW )=3263.538 E(ELEC)=-43634.672 | | E(HARM)=0.000 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=48.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-34779.544 grad(E)=0.805 E(BOND)=1126.007 E(ANGL)=407.520 | | E(DIHE)=3885.440 E(IMPR)=110.609 E(VDW )=3262.524 E(ELEC)=-43632.510 | | E(HARM)=0.000 E(CDIH)=12.813 E(NCS )=0.000 E(NOE )=48.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-34781.409 grad(E)=0.524 E(BOND)=1127.458 E(ANGL)=407.892 | | E(DIHE)=3885.567 E(IMPR)=109.956 E(VDW )=3264.614 E(ELEC)=-43637.791 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=48.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-34781.585 grad(E)=0.658 E(BOND)=1128.249 E(ANGL)=408.162 | | E(DIHE)=3885.625 E(IMPR)=109.946 E(VDW )=3265.496 E(ELEC)=-43639.976 | | E(HARM)=0.000 E(CDIH)=12.874 E(NCS )=0.000 E(NOE )=48.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-34783.357 grad(E)=0.590 E(BOND)=1128.691 E(ANGL)=408.073 | | E(DIHE)=3885.646 E(IMPR)=109.768 E(VDW )=3267.389 E(ELEC)=-43643.808 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=47.994 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-34783.520 grad(E)=0.786 E(BOND)=1129.009 E(ANGL)=408.122 | | E(DIHE)=3885.663 E(IMPR)=110.001 E(VDW )=3268.173 E(ELEC)=-43645.364 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=47.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-34784.942 grad(E)=0.939 E(BOND)=1129.223 E(ANGL)=407.784 | | E(DIHE)=3885.519 E(IMPR)=110.470 E(VDW )=3270.789 E(ELEC)=-43649.546 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=47.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-34785.049 grad(E)=0.724 E(BOND)=1129.099 E(ANGL)=407.805 | | E(DIHE)=3885.547 E(IMPR)=110.111 E(VDW )=3270.234 E(ELEC)=-43648.673 | | E(HARM)=0.000 E(CDIH)=12.931 E(NCS )=0.000 E(NOE )=47.898 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-34786.714 grad(E)=0.512 E(BOND)=1128.912 E(ANGL)=407.412 | | E(DIHE)=3885.542 E(IMPR)=109.984 E(VDW )=3271.904 E(ELEC)=-43651.222 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=47.828 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-34786.857 grad(E)=0.653 E(BOND)=1128.970 E(ANGL)=407.330 | | E(DIHE)=3885.551 E(IMPR)=110.212 E(VDW )=3272.570 E(ELEC)=-43652.218 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=47.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-34788.763 grad(E)=0.561 E(BOND)=1129.104 E(ANGL)=407.420 | | E(DIHE)=3885.346 E(IMPR)=110.287 E(VDW )=3274.438 E(ELEC)=-43655.985 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=47.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-34788.943 grad(E)=0.745 E(BOND)=1129.353 E(ANGL)=407.578 | | E(DIHE)=3885.271 E(IMPR)=110.576 E(VDW )=3275.230 E(ELEC)=-43657.543 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=47.732 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-34789.835 grad(E)=1.271 E(BOND)=1129.603 E(ANGL)=408.078 | | E(DIHE)=3885.225 E(IMPR)=111.701 E(VDW )=3277.944 E(ELEC)=-43662.869 | | E(HARM)=0.000 E(CDIH)=12.814 E(NCS )=0.000 E(NOE )=47.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-34790.270 grad(E)=0.763 E(BOND)=1129.405 E(ANGL)=407.825 | | E(DIHE)=3885.238 E(IMPR)=110.735 E(VDW )=3276.944 E(ELEC)=-43660.937 | | E(HARM)=0.000 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=47.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-34792.036 grad(E)=0.508 E(BOND)=1129.035 E(ANGL)=407.809 | | E(DIHE)=3885.410 E(IMPR)=110.427 E(VDW )=3278.573 E(ELEC)=-43663.770 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=47.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-34792.253 grad(E)=0.658 E(BOND)=1129.059 E(ANGL)=407.926 | | E(DIHE)=3885.502 E(IMPR)=110.558 E(VDW )=3279.396 E(ELEC)=-43665.164 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=47.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-34793.617 grad(E)=0.742 E(BOND)=1128.377 E(ANGL)=407.253 | | E(DIHE)=3885.661 E(IMPR)=110.548 E(VDW )=3281.205 E(ELEC)=-43667.108 | | E(HARM)=0.000 E(CDIH)=12.865 E(NCS )=0.000 E(NOE )=47.582 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-34793.624 grad(E)=0.690 E(BOND)=1128.405 E(ANGL)=407.287 | | E(DIHE)=3885.649 E(IMPR)=110.483 E(VDW )=3281.079 E(ELEC)=-43666.975 | | E(HARM)=0.000 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=47.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-34795.169 grad(E)=0.527 E(BOND)=1127.924 E(ANGL)=406.432 | | E(DIHE)=3885.801 E(IMPR)=110.266 E(VDW )=3282.820 E(ELEC)=-43668.841 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=47.575 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-34795.194 grad(E)=0.595 E(BOND)=1127.910 E(ANGL)=406.343 | | E(DIHE)=3885.825 E(IMPR)=110.332 E(VDW )=3283.076 E(ELEC)=-43669.110 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=47.574 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-34796.658 grad(E)=0.534 E(BOND)=1128.043 E(ANGL)=406.085 | | E(DIHE)=3885.883 E(IMPR)=110.144 E(VDW )=3284.612 E(ELEC)=-43671.806 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=47.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-34796.763 grad(E)=0.688 E(BOND)=1128.197 E(ANGL)=406.065 | | E(DIHE)=3885.907 E(IMPR)=110.284 E(VDW )=3285.156 E(ELEC)=-43672.742 | | E(HARM)=0.000 E(CDIH)=12.764 E(NCS )=0.000 E(NOE )=47.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-34797.845 grad(E)=0.886 E(BOND)=1129.253 E(ANGL)=406.347 | | E(DIHE)=3885.820 E(IMPR)=110.397 E(VDW )=3287.330 E(ELEC)=-43677.385 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=47.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-34797.961 grad(E)=0.656 E(BOND)=1128.938 E(ANGL)=406.236 | | E(DIHE)=3885.839 E(IMPR)=110.122 E(VDW )=3286.808 E(ELEC)=-43676.288 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=47.624 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-34799.401 grad(E)=0.456 E(BOND)=1129.590 E(ANGL)=406.356 | | E(DIHE)=3885.747 E(IMPR)=109.809 E(VDW )=3288.303 E(ELEC)=-43679.654 | | E(HARM)=0.000 E(CDIH)=12.813 E(NCS )=0.000 E(NOE )=47.635 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-34799.582 grad(E)=0.599 E(BOND)=1130.072 E(ANGL)=406.512 | | E(DIHE)=3885.707 E(IMPR)=109.914 E(VDW )=3289.066 E(ELEC)=-43681.337 | | E(HARM)=0.000 E(CDIH)=12.844 E(NCS )=0.000 E(NOE )=47.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-34800.814 grad(E)=0.773 E(BOND)=1130.403 E(ANGL)=406.138 | | E(DIHE)=3885.728 E(IMPR)=109.960 E(VDW )=3290.839 E(ELEC)=-43684.471 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=47.658 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-34800.824 grad(E)=0.707 E(BOND)=1130.350 E(ANGL)=406.154 | | E(DIHE)=3885.726 E(IMPR)=109.889 E(VDW )=3290.690 E(ELEC)=-43684.212 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=47.656 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-34801.958 grad(E)=0.637 E(BOND)=1130.537 E(ANGL)=405.737 | | E(DIHE)=3885.761 E(IMPR)=109.934 E(VDW )=3292.260 E(ELEC)=-43686.806 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=47.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-34801.967 grad(E)=0.583 E(BOND)=1130.502 E(ANGL)=405.758 | | E(DIHE)=3885.758 E(IMPR)=109.868 E(VDW )=3292.133 E(ELEC)=-43686.599 | | E(HARM)=0.000 E(CDIH)=12.953 E(NCS )=0.000 E(NOE )=47.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-34803.119 grad(E)=0.404 E(BOND)=1130.447 E(ANGL)=405.554 | | E(DIHE)=3885.750 E(IMPR)=109.957 E(VDW )=3293.068 E(ELEC)=-43688.462 | | E(HARM)=0.000 E(CDIH)=12.918 E(NCS )=0.000 E(NOE )=47.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-34803.485 grad(E)=0.558 E(BOND)=1130.626 E(ANGL)=405.506 | | E(DIHE)=3885.753 E(IMPR)=110.358 E(VDW )=3293.987 E(ELEC)=-43690.251 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=47.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-34804.553 grad(E)=0.767 E(BOND)=1131.063 E(ANGL)=405.776 | | E(DIHE)=3885.886 E(IMPR)=110.885 E(VDW )=3295.548 E(ELEC)=-43694.126 | | E(HARM)=0.000 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=47.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-34804.615 grad(E)=0.612 E(BOND)=1130.920 E(ANGL)=405.686 | | E(DIHE)=3885.859 E(IMPR)=110.630 E(VDW )=3295.246 E(ELEC)=-43693.392 | | E(HARM)=0.000 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=47.594 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-34805.783 grad(E)=0.526 E(BOND)=1130.986 E(ANGL)=406.032 | | E(DIHE)=3885.973 E(IMPR)=110.518 E(VDW )=3296.412 E(ELEC)=-43696.065 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=47.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-34805.784 grad(E)=0.543 E(BOND)=1130.998 E(ANGL)=406.049 | | E(DIHE)=3885.977 E(IMPR)=110.536 E(VDW )=3296.453 E(ELEC)=-43696.156 | | E(HARM)=0.000 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=47.542 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-34806.933 grad(E)=0.492 E(BOND)=1130.168 E(ANGL)=406.097 | | E(DIHE)=3885.889 E(IMPR)=110.368 E(VDW )=3297.250 E(ELEC)=-43696.992 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=47.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-34807.005 grad(E)=0.626 E(BOND)=1129.982 E(ANGL)=406.164 | | E(DIHE)=3885.864 E(IMPR)=110.462 E(VDW )=3297.514 E(ELEC)=-43697.258 | | E(HARM)=0.000 E(CDIH)=12.791 E(NCS )=0.000 E(NOE )=47.476 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-34807.772 grad(E)=0.782 E(BOND)=1128.928 E(ANGL)=406.262 | | E(DIHE)=3885.788 E(IMPR)=110.384 E(VDW )=3298.578 E(ELEC)=-43697.928 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=47.396 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-34807.895 grad(E)=0.544 E(BOND)=1129.158 E(ANGL)=406.198 | | E(DIHE)=3885.807 E(IMPR)=110.179 E(VDW )=3298.284 E(ELEC)=-43697.749 | | E(HARM)=0.000 E(CDIH)=12.811 E(NCS )=0.000 E(NOE )=47.418 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-34808.866 grad(E)=0.391 E(BOND)=1128.660 E(ANGL)=406.137 | | E(DIHE)=3885.780 E(IMPR)=110.014 E(VDW )=3298.869 E(ELEC)=-43698.542 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=47.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-34809.125 grad(E)=0.554 E(BOND)=1128.415 E(ANGL)=406.193 | | E(DIHE)=3885.764 E(IMPR)=110.118 E(VDW )=3299.379 E(ELEC)=-43699.208 | | E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=47.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-34809.736 grad(E)=0.919 E(BOND)=1128.939 E(ANGL)=406.219 | | E(DIHE)=3885.660 E(IMPR)=110.827 E(VDW )=3300.519 E(ELEC)=-43702.111 | | E(HARM)=0.000 E(CDIH)=12.967 E(NCS )=0.000 E(NOE )=47.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-34809.943 grad(E)=0.583 E(BOND)=1128.695 E(ANGL)=406.168 | | E(DIHE)=3885.693 E(IMPR)=110.304 E(VDW )=3300.131 E(ELEC)=-43701.143 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=47.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1264111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-34810.931 grad(E)=0.428 E(BOND)=1129.343 E(ANGL)=406.035 | | E(DIHE)=3885.691 E(IMPR)=110.421 E(VDW )=3300.867 E(ELEC)=-43703.451 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=47.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-34810.975 grad(E)=0.517 E(BOND)=1129.566 E(ANGL)=406.033 | | E(DIHE)=3885.693 E(IMPR)=110.569 E(VDW )=3301.063 E(ELEC)=-43704.049 | | E(HARM)=0.000 E(CDIH)=12.945 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-34812.028 grad(E)=0.382 E(BOND)=1129.852 E(ANGL)=405.737 | | E(DIHE)=3885.760 E(IMPR)=110.498 E(VDW )=3301.799 E(ELEC)=-43705.731 | | E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=47.167 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-34812.135 grad(E)=0.499 E(BOND)=1130.077 E(ANGL)=405.669 | | E(DIHE)=3885.795 E(IMPR)=110.635 E(VDW )=3302.128 E(ELEC)=-43706.459 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=47.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-34813.102 grad(E)=0.637 E(BOND)=1129.929 E(ANGL)=405.148 | | E(DIHE)=3885.807 E(IMPR)=110.731 E(VDW )=3303.266 E(ELEC)=-43707.967 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=47.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-34813.113 grad(E)=0.573 E(BOND)=1129.918 E(ANGL)=405.183 | | E(DIHE)=3885.806 E(IMPR)=110.663 E(VDW )=3303.154 E(ELEC)=-43707.822 | | E(HARM)=0.000 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=47.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-34814.072 grad(E)=0.487 E(BOND)=1130.168 E(ANGL)=405.053 | | E(DIHE)=3885.921 E(IMPR)=110.183 E(VDW )=3304.191 E(ELEC)=-43709.644 | | E(HARM)=0.000 E(CDIH)=12.956 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-34814.072 grad(E)=0.477 E(BOND)=1130.159 E(ANGL)=405.053 | | E(DIHE)=3885.918 E(IMPR)=110.182 E(VDW )=3304.170 E(ELEC)=-43709.607 | | E(HARM)=0.000 E(CDIH)=12.954 E(NCS )=0.000 E(NOE )=47.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-34814.939 grad(E)=0.436 E(BOND)=1130.813 E(ANGL)=405.246 | | E(DIHE)=3885.948 E(IMPR)=110.051 E(VDW )=3304.786 E(ELEC)=-43711.892 | | E(HARM)=0.000 E(CDIH)=13.011 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-34815.027 grad(E)=0.590 E(BOND)=1131.180 E(ANGL)=405.381 | | E(DIHE)=3885.964 E(IMPR)=110.137 E(VDW )=3305.062 E(ELEC)=-43712.888 | | E(HARM)=0.000 E(CDIH)=13.039 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-34815.671 grad(E)=0.663 E(BOND)=1132.214 E(ANGL)=405.790 | | E(DIHE)=3885.972 E(IMPR)=110.214 E(VDW )=3305.913 E(ELEC)=-43715.933 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=47.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-34815.748 grad(E)=0.479 E(BOND)=1131.918 E(ANGL)=405.664 | | E(DIHE)=3885.969 E(IMPR)=110.035 E(VDW )=3305.700 E(ELEC)=-43715.187 | | E(HARM)=0.000 E(CDIH)=13.048 E(NCS )=0.000 E(NOE )=47.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-34816.484 grad(E)=0.340 E(BOND)=1131.753 E(ANGL)=405.524 | | E(DIHE)=3886.011 E(IMPR)=109.943 E(VDW )=3306.095 E(ELEC)=-43715.903 | | E(HARM)=0.000 E(CDIH)=12.985 E(NCS )=0.000 E(NOE )=47.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-34816.812 grad(E)=0.476 E(BOND)=1131.748 E(ANGL)=405.472 | | E(DIHE)=3886.070 E(IMPR)=110.059 E(VDW )=3306.604 E(ELEC)=-43716.790 | | E(HARM)=0.000 E(CDIH)=12.914 E(NCS )=0.000 E(NOE )=47.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-34817.408 grad(E)=0.798 E(BOND)=1131.101 E(ANGL)=404.947 | | E(DIHE)=3886.151 E(IMPR)=110.414 E(VDW )=3307.313 E(ELEC)=-43717.333 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=47.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-34817.545 grad(E)=0.539 E(BOND)=1131.237 E(ANGL)=405.071 | | E(DIHE)=3886.125 E(IMPR)=110.095 E(VDW )=3307.094 E(ELEC)=-43717.172 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=47.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-34818.354 grad(E)=0.420 E(BOND)=1130.848 E(ANGL)=404.784 | | E(DIHE)=3886.178 E(IMPR)=109.927 E(VDW )=3307.487 E(ELEC)=-43717.598 | | E(HARM)=0.000 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=47.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-34818.363 grad(E)=0.464 E(BOND)=1130.823 E(ANGL)=404.763 | | E(DIHE)=3886.185 E(IMPR)=109.956 E(VDW )=3307.534 E(ELEC)=-43717.647 | | E(HARM)=0.000 E(CDIH)=12.940 E(NCS )=0.000 E(NOE )=47.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-34819.151 grad(E)=0.352 E(BOND)=1130.795 E(ANGL)=404.866 | | E(DIHE)=3886.296 E(IMPR)=109.643 E(VDW )=3307.861 E(ELEC)=-43718.615 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=47.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-34819.229 grad(E)=0.462 E(BOND)=1130.848 E(ANGL)=404.955 | | E(DIHE)=3886.346 E(IMPR)=109.645 E(VDW )=3308.006 E(ELEC)=-43719.027 | | E(HARM)=0.000 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=47.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-34819.911 grad(E)=0.597 E(BOND)=1130.794 E(ANGL)=405.366 | | E(DIHE)=3886.506 E(IMPR)=109.725 E(VDW )=3308.415 E(ELEC)=-43720.645 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=47.067 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-34819.941 grad(E)=0.490 E(BOND)=1130.772 E(ANGL)=405.277 | | E(DIHE)=3886.478 E(IMPR)=109.623 E(VDW )=3308.343 E(ELEC)=-43720.372 | | E(HARM)=0.000 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=47.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-34820.720 grad(E)=0.401 E(BOND)=1130.510 E(ANGL)=405.334 | | E(DIHE)=3886.454 E(IMPR)=109.573 E(VDW )=3308.578 E(ELEC)=-43721.086 | | E(HARM)=0.000 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=47.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-34820.727 grad(E)=0.440 E(BOND)=1130.502 E(ANGL)=405.351 | | E(DIHE)=3886.452 E(IMPR)=109.608 E(VDW )=3308.605 E(ELEC)=-43721.161 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=47.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-34821.370 grad(E)=0.534 E(BOND)=1130.157 E(ANGL)=404.805 | | E(DIHE)=3886.415 E(IMPR)=109.894 E(VDW )=3308.711 E(ELEC)=-43721.293 | | E(HARM)=0.000 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=47.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-34821.370 grad(E)=0.538 E(BOND)=1130.155 E(ANGL)=404.801 | | E(DIHE)=3886.415 E(IMPR)=109.899 E(VDW )=3308.712 E(ELEC)=-43721.294 | | E(HARM)=0.000 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=47.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-34822.062 grad(E)=0.379 E(BOND)=1130.014 E(ANGL)=404.325 | | E(DIHE)=3886.416 E(IMPR)=109.981 E(VDW )=3308.792 E(ELEC)=-43721.553 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=47.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-34822.066 grad(E)=0.408 E(BOND)=1130.016 E(ANGL)=404.294 | | E(DIHE)=3886.417 E(IMPR)=110.018 E(VDW )=3308.800 E(ELEC)=-43721.574 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=47.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-34822.685 grad(E)=0.298 E(BOND)=1130.106 E(ANGL)=404.354 | | E(DIHE)=3886.404 E(IMPR)=109.910 E(VDW )=3308.907 E(ELEC)=-43722.285 | | E(HARM)=0.000 E(CDIH)=12.833 E(NCS )=0.000 E(NOE )=47.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-34822.942 grad(E)=0.435 E(BOND)=1130.368 E(ANGL)=404.533 | | E(DIHE)=3886.396 E(IMPR)=109.965 E(VDW )=3309.045 E(ELEC)=-43723.122 | | E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=47.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-34823.379 grad(E)=0.754 E(BOND)=1131.174 E(ANGL)=404.781 | | E(DIHE)=3886.358 E(IMPR)=110.202 E(VDW )=3309.183 E(ELEC)=-43725.013 | | E(HARM)=0.000 E(CDIH)=12.838 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-34823.525 grad(E)=0.481 E(BOND)=1130.854 E(ANGL)=404.661 | | E(DIHE)=3886.368 E(IMPR)=109.929 E(VDW )=3309.132 E(ELEC)=-43724.384 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=47.096 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-34824.183 grad(E)=0.366 E(BOND)=1131.276 E(ANGL)=404.524 | | E(DIHE)=3886.383 E(IMPR)=109.820 E(VDW )=3309.123 E(ELEC)=-43725.317 | | E(HARM)=0.000 E(CDIH)=12.912 E(NCS )=0.000 E(NOE )=47.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-34824.194 grad(E)=0.412 E(BOND)=1131.359 E(ANGL)=404.517 | | E(DIHE)=3886.387 E(IMPR)=109.851 E(VDW )=3309.123 E(ELEC)=-43725.453 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=47.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-34824.840 grad(E)=0.324 E(BOND)=1131.364 E(ANGL)=404.030 | | E(DIHE)=3886.404 E(IMPR)=109.811 E(VDW )=3309.107 E(ELEC)=-43725.552 | | E(HARM)=0.000 E(CDIH)=12.925 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-34824.902 grad(E)=0.427 E(BOND)=1131.420 E(ANGL)=403.861 | | E(DIHE)=3886.415 E(IMPR)=109.902 E(VDW )=3309.105 E(ELEC)=-43725.592 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=47.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-34825.410 grad(E)=0.623 E(BOND)=1131.246 E(ANGL)=403.539 | | E(DIHE)=3886.454 E(IMPR)=110.068 E(VDW )=3309.123 E(ELEC)=-43725.640 | | E(HARM)=0.000 E(CDIH)=12.785 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-34825.454 grad(E)=0.478 E(BOND)=1131.254 E(ANGL)=403.592 | | E(DIHE)=3886.445 E(IMPR)=109.930 E(VDW )=3309.116 E(ELEC)=-43725.631 | | E(HARM)=0.000 E(CDIH)=12.814 E(NCS )=0.000 E(NOE )=47.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-34826.094 grad(E)=0.367 E(BOND)=1131.176 E(ANGL)=403.702 | | E(DIHE)=3886.471 E(IMPR)=109.805 E(VDW )=3309.111 E(ELEC)=-43726.066 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=46.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-34826.110 grad(E)=0.427 E(BOND)=1131.186 E(ANGL)=403.737 | | E(DIHE)=3886.477 E(IMPR)=109.841 E(VDW )=3309.112 E(ELEC)=-43726.147 | | E(HARM)=0.000 E(CDIH)=12.708 E(NCS )=0.000 E(NOE )=46.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-34826.684 grad(E)=0.405 E(BOND)=1131.205 E(ANGL)=404.060 | | E(DIHE)=3886.490 E(IMPR)=109.796 E(VDW )=3309.044 E(ELEC)=-43726.982 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=46.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-34826.691 grad(E)=0.450 E(BOND)=1131.221 E(ANGL)=404.107 | | E(DIHE)=3886.492 E(IMPR)=109.828 E(VDW )=3309.037 E(ELEC)=-43727.081 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=46.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-34827.288 grad(E)=0.368 E(BOND)=1131.135 E(ANGL)=404.404 | | E(DIHE)=3886.499 E(IMPR)=109.729 E(VDW )=3308.878 E(ELEC)=-43727.714 | | E(HARM)=0.000 E(CDIH)=12.883 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-34827.289 grad(E)=0.379 E(BOND)=1131.137 E(ANGL)=404.416 | | E(DIHE)=3886.499 E(IMPR)=109.736 E(VDW )=3308.873 E(ELEC)=-43727.734 | | E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=46.897 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-34827.896 grad(E)=0.279 E(BOND)=1130.573 E(ANGL)=404.340 | | E(DIHE)=3886.355 E(IMPR)=109.770 E(VDW )=3308.701 E(ELEC)=-43727.364 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=46.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-34828.043 grad(E)=0.397 E(BOND)=1130.240 E(ANGL)=404.353 | | E(DIHE)=3886.244 E(IMPR)=109.924 E(VDW )=3308.574 E(ELEC)=-43727.068 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=46.830 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 305 ========== set-i-atoms 20 VAL HG11 20 VAL HG12 20 VAL HG13 set-j-atoms 114 LYS HN R= 4.287 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.257 E(NOE)= 3.307 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.348 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.268 E(NOE)= 3.578 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.721 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.261 E(NOE)= 3.413 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 3 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.524 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.144 E(NOE)= 1.035 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.919 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.149 E(NOE)= 1.105 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.297 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.147 E(NOE)= 1.076 ========== spectrum 1 restraint 242 ========== set-i-atoms 141 LYS HA set-j-atoms 144 ILE HD11 144 ILE HD12 144 ILE HD13 R= 4.217 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.506 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.166 E(NOE)= 1.381 ========== spectrum 1 restraint 305 ========== set-i-atoms 20 VAL HG11 20 VAL HG12 20 VAL HG13 set-j-atoms 114 LYS HN R= 4.287 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.257 E(NOE)= 3.307 ========== spectrum 1 restraint 466 ========== set-i-atoms 32 ILE HG21 32 ILE HG22 32 ILE HG23 set-j-atoms 33 ASN HD22 R= 5.549 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 518 ========== set-i-atoms 109 GLU HB1 set-j-atoms 110 LYS HN R= 3.934 NOE= 0.00 (- 0.00/+ 3.80) Delta= -0.134 E(NOE)= 0.892 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.348 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.268 E(NOE)= 3.578 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.931 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 570 ========== set-i-atoms 96 GLU HN set-j-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 R= 5.502 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.132 E(NOE)= 0.873 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.549 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.179 E(NOE)= 1.596 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.405 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.185 E(NOE)= 1.717 ========== spectrum 1 restraint 914 ========== set-i-atoms 26 PHE HN set-j-atoms 27 GLN HN R= 3.836 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.136 E(NOE)= 0.930 ========== spectrum 1 restraint 968 ========== set-i-atoms 30 ASP HA set-j-atoms 33 ASN HD22 R= 4.719 NOE= 0.00 (- 0.00/+ 4.55) Delta= -0.169 E(NOE)= 1.427 ========== spectrum 1 restraint 1069 ========== set-i-atoms 107 ASN HD21 set-j-atoms 109 GLU HB2 R= 5.428 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.047 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.137 E(NOE)= 0.936 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.721 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.261 E(NOE)= 3.413 ========== spectrum 1 restraint 1320 ========== set-i-atoms 29 PRO HB1 29 PRO HB2 set-j-atoms 32 ILE HN R= 4.678 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.108 E(NOE)= 0.578 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.121 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 1503 ========== set-i-atoms 53 PHE HN set-j-atoms 71 VAL HG11 71 VAL HG12 71 VAL HG13 71 VAL HG21 71 VAL HG22 71 VAL HG23 R= 5.110 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 1515 ========== set-i-atoms 54 ARG HB1 54 ARG HB2 set-j-atoms 130 TRP HB1 130 TRP HB2 R= 4.592 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.132 E(NOE)= 0.874 ========== spectrum 1 restraint 1520 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 128 GLY HA1 128 GLY HA2 R= 4.576 NOE= 0.00 (- 0.00/+ 4.41) Delta= -0.166 E(NOE)= 1.386 ========== spectrum 1 restraint 1772 ========== set-i-atoms 104 ARG HG1 104 ARG HG2 set-j-atoms 107 ASN HN R= 5.021 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.202 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.162 E(NOE)= 1.305 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.570 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.170 E(NOE)= 1.438 ========== spectrum 1 restraint 1980 ========== set-i-atoms 167 HIS HD2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.457 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.117 E(NOE)= 0.684 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 27 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 27 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 27.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.217000E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 17 LEU N 17 LEU CA 17 LEU C 18 HIS N Dihedral= 160.369 Energy= 0.017 C= 1.000 Equil= 138.000 Delta= -7.369 Range= 15.000 Exponent= 2 ======================================== 17 LEU C 18 HIS N 18 HIS CA 18 HIS C Dihedral= -109.408 Energy= 0.013 C= 1.000 Equil= -128.000 Delta= -6.592 Range= 12.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 2 RMS deviation= 1.057 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.05681 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.271 1.329 -0.058 0.831 250.000 ( 26 N | 26 CA ) 1.401 1.458 -0.057 0.803 250.000 ( 33 CB | 33 CG ) 1.462 1.516 -0.054 0.729 250.000 ( 41 CA | 41 C ) 1.465 1.525 -0.060 0.899 250.000 ( 42 N | 42 CA ) 1.406 1.458 -0.052 0.671 250.000 ( 41 C | 42 N ) 1.248 1.329 -0.081 1.621 250.000 ( 42 C | 43 N ) 1.277 1.329 -0.052 0.666 250.000 ( 52 C | 53 N ) 1.259 1.329 -0.070 1.214 250.000 ( 90 CA | 90 CB ) 1.599 1.540 0.059 0.879 250.000 ( 109 C | 110 N ) 1.278 1.329 -0.051 0.654 250.000 ( 111 C | 112 N ) 1.270 1.329 -0.059 0.867 250.000 ( 128 CA | 128 C ) 1.464 1.516 -0.052 0.683 250.000 ( 129 N | 129 CA ) 1.392 1.458 -0.066 1.073 250.000 ( 129 C | 130 N ) 1.262 1.329 -0.067 1.139 250.000 ( 132 N | 132 CA ) 1.407 1.458 -0.051 0.659 250.000 ( 166 N | 166 CA ) 1.407 1.458 -0.051 0.638 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 16 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.194208E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 16.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 HE2 | 7 NE2 | 7 CE1 ) 119.719 125.190 -5.471 0.456 50.000 ( 17 HN | 17 N | 17 CA ) 113.928 119.237 -5.309 0.429 50.000 ( 20 CB | 20 CG1 | 20 HG12) 102.894 109.473 -6.579 0.659 50.000 ( 23 N | 23 CA | 23 C ) 116.335 111.140 5.195 2.055 250.000 ( 27 CB | 27 CG | 27 CD ) 117.827 112.594 5.232 2.085 250.000 ( 26 C | 27 N | 27 HN ) 113.747 119.249 -5.502 0.461 50.000 ( 36 N | 36 CA | 36 HA ) 102.881 108.051 -5.169 0.407 50.000 ( 36 N | 36 CA | 36 CB ) 115.616 110.476 5.139 2.012 250.000 ( 36 HA | 36 CA | 36 C ) 103.794 108.991 -5.198 0.412 50.000 ( 38 HH11| 38 NH1 | 38 HH12) 114.902 120.002 -5.100 0.396 50.000 ( 52 CD | 52 NE | 52 HE ) 113.073 118.099 -5.025 0.385 50.000 ( 54 HB2 | 54 CB | 54 CG ) 102.669 108.724 -6.054 0.558 50.000 ( 54 CG | 54 CD | 54 HD1 ) 103.062 108.724 -5.661 0.488 50.000 ( 54 CD | 54 NE | 54 HE ) 112.956 118.099 -5.143 0.403 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.407 120.002 -5.594 0.477 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 111.649 120.002 -8.353 1.063 50.000 ( 60 CZ | 60 OH | 60 HH ) 104.407 109.498 -5.091 0.395 50.000 ( 66 N | 66 CA | 66 C ) 106.082 111.140 -5.058 1.948 250.000 ( 72 N | 72 CA | 72 C ) 105.538 111.140 -5.602 2.390 250.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 118.221 125.190 -6.969 0.740 50.000 ( 97 HH11| 97 NH1 | 97 HH12) 114.629 120.002 -5.372 0.440 50.000 ( 97 HH21| 97 NH2 | 97 HH22) 114.918 120.002 -5.084 0.394 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.259 120.002 -5.743 0.502 50.000 ( 104 CZ | 104 NH2 | 104 HH21) 125.439 119.999 5.439 0.451 50.000 ( 104 HH21| 104 NH2 | 104 HH22) 114.524 120.002 -5.477 0.457 50.000 ( 129 N | 129 CA | 129 C ) 105.262 111.140 -5.877 2.631 250.000 ( 130 N | 130 CA | 130 C ) 106.123 111.140 -5.017 1.917 250.000 ( 132 HN | 132 N | 132 CA ) 114.133 119.237 -5.104 0.397 50.000 ( 137 HH11| 137 NH1 | 137 HH12) 114.688 120.002 -5.313 0.430 50.000 ( 164 N | 164 CA | 164 HA ) 102.075 108.051 -5.976 0.544 50.000 ( 164 N | 164 CA | 164 CB ) 115.541 110.476 5.065 1.953 250.000 ( 164 HA | 164 CA | 164 C ) 102.947 108.991 -6.044 0.556 50.000 ( 165 N | 165 CA | 165 C ) 105.202 111.140 -5.937 2.684 250.000 ( 166 N | 166 CA | 166 C ) 105.320 111.140 -5.819 2.579 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 34 RMS deviation= 1.087 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08734 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 34.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.172 180.000 -6.828 1.420 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -174.698 180.000 -5.302 0.856 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.043 180.000 -5.957 1.081 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 173.108 180.000 6.892 1.447 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.637 180.000 -6.363 1.233 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -168.592 180.000 -11.408 3.965 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -173.196 180.000 -6.804 1.410 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 173.296 180.000 6.704 1.369 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -174.653 180.000 -5.347 0.871 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.294 180.000 5.706 0.992 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.689 180.000 5.311 0.859 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.192 180.000 -6.808 1.412 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 171.837 180.000 8.163 2.030 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.191 180.000 -5.809 1.028 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.051 180.000 5.949 1.078 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.373 180.000 -7.627 1.772 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.136 180.000 5.864 1.047 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -173.901 180.000 -6.099 1.133 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 172.829 180.000 7.171 1.566 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.426 180.000 -5.574 0.946 100.000 0 ( 107 CA | 107 C | 108 N | 108 CA ) -173.904 180.000 -6.096 1.132 100.000 0 ( 108 CA | 108 C | 109 N | 109 CA ) 173.772 180.000 6.228 1.181 100.000 0 ( 114 CA | 114 C | 115 N | 115 CA ) 173.395 180.000 6.605 1.329 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -173.323 180.000 -6.677 1.358 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) 174.452 180.000 5.548 0.938 100.000 0 ( 151 CA | 151 C | 152 N | 152 CA ) 173.940 180.000 6.060 1.119 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) 173.503 180.000 6.497 1.286 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 168.354 180.000 11.646 4.132 100.000 0 ( 165 CA | 165 C | 166 N | 166 CA ) 173.313 180.000 6.687 1.362 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 174.605 180.000 5.395 0.887 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 30 RMS deviation= 1.369 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.36919 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 30.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool 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 = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9142 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9142 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15666 exclusions, 7197 interactions(1-4) and 8469 GB exclusions NBONDS: found 269821 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6020.625 grad(E)=2.690 E(BOND)=96.794 E(ANGL)=321.510 | | E(DIHE)=777.249 E(IMPR)=109.924 E(VDW )=-658.765 E(ELEC)=-6727.028 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=46.830 | | 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 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 2794 atoms have been selected out of 9142 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_17.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= 9142 current= 0 HEAP: maximum use= 3548122 current use= 822672 X-PLOR: total CPU time= 7728.1198 s X-PLOR: entry time at 11:43:28 4-Feb-06 X-PLOR: exit time at 13:52:21 4-Feb-06