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: 12-Jan-04 08:06:50 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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/at3g01050/valid/c168c2/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:12-Jan-04 08:38:34 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_7.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 67.5354 COOR>REMARK E-NOE_restraints: 15.342 COOR>REMARK E-CDIH_restraints: 0.267013 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.648577E-02 COOR>REMARK RMS-CDIH_restraints: 0.189537 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 10 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:12-Jan-04 08:18:55 created by user: COOR>ATOM 1 HA GLU 1 1.790 -0.887 -1.795 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.738 1.233 -2.087 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.734000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.820000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.039000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.316000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.798000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.672000 X-PLOR>evaluate ($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= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1664(MAXA= 36000) NBOND= 1650(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2312(MAXA= 36000) NBOND= 2082(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1844(MAXA= 36000) NBOND= 1770(MAXB= 36000) NTHETA= 3011(MAXT= 36000) NGRP= 189(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2492(MAXA= 36000) NBOND= 2202(MAXB= 36000) NTHETA= 3227(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1895(MAXA= 36000) NBOND= 1804(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 206(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2543(MAXA= 36000) NBOND= 2236(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1991(MAXA= 36000) NBOND= 1868(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 238(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2639(MAXA= 36000) NBOND= 2300(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2216(MAXA= 36000) NBOND= 2018(MAXB= 36000) NTHETA= 3135(MAXT= 36000) NGRP= 313(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2864(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2231(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2879(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2231(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2879(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2402(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 3197(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3050(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3413(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2606(MAXA= 36000) NBOND= 2278(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3254(MAXA= 36000) NBOND= 2710(MAXB= 36000) NTHETA= 3481(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3350(MAXA= 36000) NBOND= 2774(MAXB= 36000) NTHETA= 3513(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2900(MAXA= 36000) NBOND= 2474(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3548(MAXA= 36000) NBOND= 2906(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 757(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3002(MAXA= 36000) NBOND= 2542(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3650(MAXA= 36000) NBOND= 2974(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3119(MAXA= 36000) NBOND= 2620(MAXB= 36000) NTHETA= 3436(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3767(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 830(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3176(MAXA= 36000) NBOND= 2658(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3824(MAXA= 36000) NBOND= 3090(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3323(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3504(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3971(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3323(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3504(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3971(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3323(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3504(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3971(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3323(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3504(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3971(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3323(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3504(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3971(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3425(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4073(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3605(MAXA= 36000) NBOND= 2944(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4253(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3659(MAXA= 36000) NBOND= 2980(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 794(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4307(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3830(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4478(MAXA= 36000) NBOND= 3526(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3196(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3628(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 1118(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4055(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4703(MAXA= 36000) NBOND= 3676(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4271(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4919(MAXA= 36000) NBOND= 3820(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5084(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5084(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5084(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5084(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5084(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4466(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5114(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4505(MAXA= 36000) NBOND= 3544(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5153(MAXA= 36000) NBOND= 3976(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4505(MAXA= 36000) NBOND= 3544(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5153(MAXA= 36000) NBOND= 3976(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4667(MAXA= 36000) NBOND= 3652(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5315(MAXA= 36000) NBOND= 4084(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4796(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5444(MAXA= 36000) NBOND= 4170(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4817(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5465(MAXA= 36000) NBOND= 4184(MAXB= 36000) NTHETA= 4218(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4817(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5465(MAXA= 36000) NBOND= 4184(MAXB= 36000) NTHETA= 4218(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4817(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5465(MAXA= 36000) NBOND= 4184(MAXB= 36000) NTHETA= 4218(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4817(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5465(MAXA= 36000) NBOND= 4184(MAXB= 36000) NTHETA= 4218(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4817(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4817(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4817 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/at3g01050/valid/c168c2/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HG2# ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 70 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG1# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 87 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 97 and name HA ) (resid 97 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 24 and name HB# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 24 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 30 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 94 and name HN ) (resid 94 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD2 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG2# ) (resid 63 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HD# ) (resid 20 and name HG2# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HE# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HG2# ) 0.000 0.000 6.690 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 39 and name HG2# ) (resid 52 and name HB ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HE3 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HA ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD2 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 38 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 59 and name HD1# ) (resid 64 and name HA ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 91 and name HA ) (resid 91 and name HD1# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 92 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 56 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD1 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD1# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 58 and name HA ) (resid 58 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 65 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 34 and name HG ) (resid 58 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HA ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HA ) (resid 8 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 14 and name HA ) (resid 14 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HA ) (resid 15 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 86 and name HB ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HA ) (resid 38 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG2# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HA ) (resid 8 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HA ) (resid 58 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD2# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 58 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB2 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG2 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 92 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 90 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 91 and name HD1# ) (resid 92 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB1 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HB ) (resid 59 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HB ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HA ) (resid 61 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 61 and name HB# ) (resid 63 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 7 and name HE22 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HA ) (resid 86 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 30 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HD# ) (resid 37 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB1 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 35 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 65 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB1 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB2 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 91 and name HA ) (resid 92 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG1 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HB# ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB2 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 13 and name HB2 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 13 and name HB1 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD1 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 12 and name HZ ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HE# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 30 and name HB ) (resid 70 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HA ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 30 and name HG2# ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG1# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 15 and name HN ) (resid 15 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB2 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 28 and name HB# ) (resid 29 and name HA ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HG ) (resid 58 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 86 and name HN ) (resid 86 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 10 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 87 and name HN ) (resid 87 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 64 and name HN ) (resid 64 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HN ) (resid 31 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HA ) (resid 59 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HN ) (resid 59 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HA ) (resid 30 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HN ) (resid 78 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 48 and name HN ) (resid 48 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 14 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HG1 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HG ) (resid 9 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HN ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 66 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 90 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 13 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HG2 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 93 and name HN ) (resid 93 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 93 and name HN ) (resid 93 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 88 and name HN ) (resid 88 and name HG1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HN ) (resid 91 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 14 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 57 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 92 and name HG2# ) (resid 93 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 92 and name HD1# ) (resid 93 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 86 and name HN ) (resid 86 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG2# ) (resid 89 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 86 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 58 and name HD1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG2# ) (resid 60 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HG2# ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG1# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HN ) (resid 52 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 20 and name HN ) (resid 20 and name HD1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HE21 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 31 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HB ) (resid 25 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 9.560 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HB ) (resid 25 and name HZ ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HB1 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HB2 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HB1 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 42 and name HA ) (resid 42 and name HE3 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HA ) (resid 74 and name HE# ) 0.000 0.000 7.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 14 and name HG ) (resid 42 and name HH2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG11 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 25 and name HD# ) (resid 29 and name HG2# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HE# ) (resid 29 and name HG2# ) 0.000 0.000 7.750 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HE# ) 0.000 0.000 8.210 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HD# ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HZ3 ) (resid 92 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HZ ) (resid 37 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 1 and name HA ) (resid 1 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 7 and name HE2# ) (resid 24 and name HB# ) 0.000 0.000 6.030 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 6.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB# ) (resid 10 and name HD1# ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB# ) (resid 75 and name HD# ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 8 and name HB# ) (resid 86 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 6.080 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HD# ) (resid 75 and name HD# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 9 and name HA ) (resid 85 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB# ) (resid 85 and name HA ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG# ) (resid 10 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG# ) (resid 22 and name HB# ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 6.830 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HB# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HB ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HG2# ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 10 and name HD1# ) (resid 34 and name HD# ) 0.000 0.000 7.580 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HN ) (resid 85 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 11 and name HA ) (resid 22 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB# ) (resid 22 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 6.230 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB# ) (resid 22 and name HG# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HG# ) (resid 19 and name HB# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HG# ) (resid 87 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HD# ) (resid 19 and name HB# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 11 and name HE# ) (resid 87 and name HG2# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HA ) (resid 90 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB# ) (resid 20 and name HB ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 6.150 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 12 and name HD# ) (resid 38 and name HG# ) 0.000 0.000 9.280 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HD# ) (resid 88 and name HB# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 12 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 8.230 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 8.020 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 38 and name HG# ) 0.000 0.000 9.500 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HE# ) (resid 88 and name HB# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 13 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 13 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 13 and name HB# ) (resid 89 and name HA ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HN ) (resid 14 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 42 and name HE3 ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ3 ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 42 and name HH2 ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 43 and name HG# ) 0.000 0.000 7.950 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 43 and name HD# ) 0.000 0.000 8.760 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 90 and name HN ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 90 and name HB ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 18 and name HA ) (resid 18 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 20 and name HG1# ) (resid 21 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD# ) 0.000 0.000 5.250 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 21 and name HA# ) (resid 22 and name HA ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 22 and name HA ) (resid 85 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 22 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 22 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HD# ) (resid 25 and name HZ ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 23 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 23 and name HE# ) (resid 25 and name HZ ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB# ) (resid 29 and name HG2# ) 0.000 0.000 6.050 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 25 and name HD# ) (resid 26 and name HD# ) 0.000 0.000 7.850 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 25 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 9.710 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 7.730 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 29 and name HB ) (resid 71 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HD# ) 0.000 0.000 7.790 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 30 and name HA ) (resid 71 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 34 and name HB# ) 0.000 0.000 6.670 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 65 and name HA ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 65 and name HB# ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 5.740 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 69 and name HN ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 70 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 71 and name HA ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 9.540 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 31 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 32 and name HB# ) (resid 33 and name HB# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 33 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HG ) (resid 58 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD# ) (resid 58 and name HD# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 35 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 35 and name HA ) (resid 38 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HB# ) (resid 38 and name HB ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG# ) (resid 38 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG# ) (resid 38 and name HB ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG# ) (resid 38 and name HG# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 35 and name HG# ) (resid 53 and name HB ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 36 and name HN ) (resid 53 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 36 and name HA ) (resid 53 and name HG# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 36 and name HG# ) (resid 39 and name HG1# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 36 and name HG# ) (resid 53 and name HG# ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG# ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 38 and name HB ) (resid 58 and name HD# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG# ) (resid 39 and name HA ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG# ) (resid 42 and name HE3 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG# ) (resid 42 and name HZ3 ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 38 and name HG# ) (resid 58 and name HD# ) 0.000 0.000 8.270 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 39 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HB# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HG# ) 0.000 0.000 7.470 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 40 and name HA ) (resid 40 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 42 and name HZ3 ) (resid 90 and name HG# ) 0.000 0.000 6.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 42 and name HH2 ) (resid 90 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HG1# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 44 and name HN ) (resid 44 and name HD# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 44 and name HA ) (resid 44 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 45 and name HA ) (resid 45 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 50 and name HB# ) (resid 92 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HB# ) (resid 92 and name HD1# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 50 and name HD# ) (resid 92 and name HD1# ) 0.000 0.000 5.720 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 51 and name HN ) (resid 51 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 51 and name HA ) (resid 51 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 51 and name HB# ) (resid 52 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 52 and name HN ) (resid 56 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 52 and name HB ) (resid 53 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 53 and name HA ) (resid 56 and name HG# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 53 and name HG# ) (resid 67 and name HD2# ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 54 and name HB# ) (resid 55 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.170 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 57 and name HB# ) (resid 91 and name HB ) 0.000 0.000 3.040 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 58 and name HD# ) (resid 65 and name HD# ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 59 and name HA ) (resid 65 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 59 and name HB ) (resid 89 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA# ) 0.000 0.000 4.490 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG1# ) (resid 64 and name HA ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG1# ) (resid 89 and name HB# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB# ) 0.000 0.000 5.890 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB# ) (resid 88 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB# ) (resid 88 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 63 and name HN ) (resid 63 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 63 and name HA ) (resid 63 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 63 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 7.490 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 64 and name HG# ) (resid 65 and name HN ) 0.000 0.000 6.100 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HN ) (resid 65 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HD# ) (resid 66 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 65 and name HD# ) (resid 74 and name HD# ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 65 and name HD# ) (resid 74 and name HE# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HA ) (resid 69 and name HE# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 72 and name HA ) (resid 75 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 74 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.010 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 75 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 75 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 75 and name HA ) (resid 75 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 76 and name HB# ) (resid 78 and name HG# ) 0.000 0.000 7.010 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HG# ) (resid 79 and name HA ) 0.000 0.000 6.320 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 78 and name HG# ) (resid 79 and name HB# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 79 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 80 and name HD2# ) (resid 81 and name HD# ) 0.000 0.000 8.050 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 3 atoms have been selected out of 4817 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 81 and name HA ) (resid 81 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.380 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 85 and name HG# ) (resid 86 and name HB ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 88 and name HA ) (resid 88 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 91 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 4817 SELRPN: 1 atoms have been selected out of 4817 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4817 SELRPN: 2 atoms have been selected out of 4817 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/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4817 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4817 force-constant= 1 135 21 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3231 atoms have been selected out of 4817 SELRPN: 3231 atoms have been selected out of 4817 SELRPN: 3231 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1586 atoms have been selected out of 4817 SELRPN: 1586 atoms have been selected out of 4817 SELRPN: 1586 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 4817 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9693 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12226 exclusions, 4145 interactions(1-4) and 8081 GB exclusions NBONDS: found 459575 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9080.602 grad(E)=16.967 E(BOND)=303.691 E(ANGL)=183.676 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=858.842 E(ELEC)=-11169.861 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9168.171 grad(E)=15.883 E(BOND)=308.648 E(ANGL)=191.139 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=851.030 E(ELEC)=-11262.037 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9282.603 grad(E)=15.525 E(BOND)=385.540 E(ANGL)=304.007 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=828.358 E(ELEC)=-11543.556 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9429.920 grad(E)=14.761 E(BOND)=493.973 E(ANGL)=236.727 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=811.648 E(ELEC)=-11715.319 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9498.563 grad(E)=14.976 E(BOND)=709.920 E(ANGL)=192.335 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=792.441 E(ELEC)=-11936.309 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9707.064 grad(E)=14.714 E(BOND)=748.985 E(ANGL)=194.707 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=800.339 E(ELEC)=-12194.145 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9836.849 grad(E)=15.936 E(BOND)=1019.852 E(ANGL)=213.117 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=825.514 E(ELEC)=-12638.381 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10176.835 grad(E)=17.778 E(BOND)=891.289 E(ANGL)=263.610 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=877.205 E(ELEC)=-12951.989 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10176.849 grad(E)=17.737 E(BOND)=891.327 E(ANGL)=262.114 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=876.708 E(ELEC)=-12950.047 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10529.464 grad(E)=16.488 E(BOND)=871.108 E(ANGL)=262.460 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=928.964 E(ELEC)=-13335.046 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10531.208 grad(E)=16.223 E(BOND)=864.482 E(ANGL)=248.229 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=923.952 E(ELEC)=-13310.921 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10670.160 grad(E)=15.281 E(BOND)=647.136 E(ANGL)=230.803 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=913.852 E(ELEC)=-13205.000 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10677.470 grad(E)=14.770 E(BOND)=675.883 E(ANGL)=212.654 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=915.388 E(ELEC)=-13224.446 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10739.446 grad(E)=14.435 E(BOND)=596.565 E(ANGL)=196.449 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=911.721 E(ELEC)=-13187.231 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10758.169 grad(E)=14.702 E(BOND)=543.559 E(ANGL)=199.139 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=908.775 E(ELEC)=-13152.692 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10809.613 grad(E)=15.004 E(BOND)=482.291 E(ANGL)=279.398 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=892.777 E(ELEC)=-13207.129 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10814.326 grad(E)=14.639 E(BOND)=493.073 E(ANGL)=248.389 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=896.052 E(ELEC)=-13194.889 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10894.271 grad(E)=14.539 E(BOND)=455.199 E(ANGL)=246.172 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=888.229 E(ELEC)=-13226.921 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10978.772 grad(E)=15.269 E(BOND)=456.270 E(ANGL)=250.513 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=878.547 E(ELEC)=-13307.151 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459750 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11153.994 grad(E)=15.703 E(BOND)=586.863 E(ANGL)=224.779 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=847.987 E(ELEC)=-13556.672 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11154.574 grad(E)=15.836 E(BOND)=599.194 E(ANGL)=228.064 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=846.999 E(ELEC)=-13571.881 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11261.301 grad(E)=15.072 E(BOND)=841.122 E(ANGL)=220.107 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=814.542 E(ELEC)=-13880.121 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11280.660 grad(E)=14.503 E(BOND)=749.437 E(ANGL)=198.474 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=821.785 E(ELEC)=-13793.405 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11320.627 grad(E)=14.343 E(BOND)=701.042 E(ANGL)=198.404 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=818.388 E(ELEC)=-13781.511 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11341.465 grad(E)=14.575 E(BOND)=659.737 E(ANGL)=206.616 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=814.047 E(ELEC)=-13764.915 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11391.338 grad(E)=15.014 E(BOND)=580.364 E(ANGL)=230.255 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=818.420 E(ELEC)=-13763.427 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11393.476 grad(E)=14.744 E(BOND)=590.917 E(ANGL)=218.805 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=817.379 E(ELEC)=-13763.626 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11466.517 grad(E)=14.696 E(BOND)=555.101 E(ANGL)=228.684 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=835.041 E(ELEC)=-13828.392 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11479.671 grad(E)=15.046 E(BOND)=552.555 E(ANGL)=246.985 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=851.721 E(ELEC)=-13873.980 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11526.073 grad(E)=15.105 E(BOND)=541.028 E(ANGL)=228.715 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=869.423 E(ELEC)=-13908.288 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11537.663 grad(E)=14.486 E(BOND)=540.755 E(ANGL)=212.616 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=863.419 E(ELEC)=-13897.502 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11579.361 grad(E)=14.345 E(BOND)=550.402 E(ANGL)=206.414 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=869.064 E(ELEC)=-13948.290 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-11640.920 grad(E)=14.949 E(BOND)=647.003 E(ANGL)=218.944 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=898.216 E(ELEC)=-14148.132 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460196 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-11642.390 grad(E)=16.159 E(BOND)=867.337 E(ANGL)=275.953 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=966.801 E(ELEC)=-14495.530 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11699.694 grad(E)=14.729 E(BOND)=738.924 E(ANGL)=218.346 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=929.923 E(ELEC)=-14329.936 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11763.108 grad(E)=14.544 E(BOND)=659.284 E(ANGL)=204.764 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=946.364 E(ELEC)=-14316.570 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11766.583 grad(E)=14.788 E(BOND)=641.456 E(ANGL)=210.073 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=951.507 E(ELEC)=-14312.668 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11845.759 grad(E)=14.408 E(BOND)=586.346 E(ANGL)=209.662 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=982.858 E(ELEC)=-14367.674 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11846.512 grad(E)=14.482 E(BOND)=584.085 E(ANGL)=213.446 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=986.600 E(ELEC)=-14373.692 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11897.872 grad(E)=14.364 E(BOND)=557.352 E(ANGL)=223.619 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=999.037 E(ELEC)=-14420.928 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | 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 | ------------------------------------------------------------------------------- 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 4817 X-PLOR> vector do (refx=x) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1856 atoms have been selected out of 4817 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4817 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4817 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4817 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4817 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4817 SELRPN: 0 atoms have been selected out of 4817 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14451 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12226 exclusions, 4145 interactions(1-4) and 8081 GB exclusions NBONDS: found 460380 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 =-11897.872 grad(E)=14.364 E(BOND)=557.352 E(ANGL)=223.619 | | E(DIHE)=725.106 E(IMPR)=2.335 E(VDW )=999.037 E(ELEC)=-14420.928 | | E(HARM)=0.000 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11894.747 grad(E)=14.001 E(BOND)=545.473 E(ANGL)=222.308 | | E(DIHE)=725.046 E(IMPR)=19.682 E(VDW )=998.091 E(ELEC)=-14420.921 | | E(HARM)=0.000 E(CDIH)=0.264 E(NCS )=0.000 E(NOE )=15.309 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11900.831 grad(E)=14.295 E(BOND)=554.872 E(ANGL)=223.347 | | E(DIHE)=725.093 E(IMPR)=2.340 E(VDW )=998.841 E(ELEC)=-14420.927 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.335 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11889.185 grad(E)=14.132 E(BOND)=550.148 E(ANGL)=222.826 | | E(DIHE)=725.069 E(IMPR)=19.642 E(VDW )=998.466 E(ELEC)=-14420.924 | | E(HARM)=0.000 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=15.322 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11901.296 grad(E)=14.285 E(BOND)=554.483 E(ANGL)=223.304 | | E(DIHE)=725.091 E(IMPR)=2.341 E(VDW )=998.810 E(ELEC)=-14420.926 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.334 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11903.892 grad(E)=14.224 E(BOND)=552.311 E(ANGL)=223.065 | | E(DIHE)=725.080 E(IMPR)=2.345 E(VDW )=998.638 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.328 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.901 grad(E)=14.163 E(BOND)=551.228 E(ANGL)=222.945 | | E(DIHE)=725.075 E(IMPR)=19.632 E(VDW )=998.552 E(ELEC)=-14420.924 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11903.916 grad(E)=14.223 E(BOND)=552.290 E(ANGL)=223.063 | | E(DIHE)=725.080 E(IMPR)=2.345 E(VDW )=998.637 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.328 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.551 grad(E)=14.209 E(BOND)=551.759 E(ANGL)=223.004 | | E(DIHE)=725.078 E(IMPR)=2.346 E(VDW )=998.594 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.585 grad(E)=14.170 E(BOND)=551.493 E(ANGL)=222.975 | | E(DIHE)=725.076 E(IMPR)=19.630 E(VDW )=998.573 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.553 grad(E)=14.209 E(BOND)=551.758 E(ANGL)=223.004 | | E(DIHE)=725.078 E(IMPR)=2.346 E(VDW )=998.594 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.711 grad(E)=14.205 E(BOND)=551.625 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.584 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.507 grad(E)=14.172 E(BOND)=551.559 E(ANGL)=222.982 | | E(DIHE)=725.077 E(IMPR)=19.630 E(VDW )=998.578 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.711 grad(E)=14.205 E(BOND)=551.625 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.584 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.467 grad(E)=14.173 E(BOND)=551.592 E(ANGL)=222.986 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.581 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.711 grad(E)=14.205 E(BOND)=551.625 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.584 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.448 grad(E)=14.173 E(BOND)=551.609 E(ANGL)=222.988 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.582 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.711 grad(E)=14.205 E(BOND)=551.625 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.584 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.438 grad(E)=14.173 E(BOND)=551.617 E(ANGL)=222.988 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.711 grad(E)=14.205 E(BOND)=551.625 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.584 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.433 grad(E)=14.174 E(BOND)=551.621 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.711 grad(E)=14.205 E(BOND)=551.625 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.584 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.711 grad(E)=14.205 E(BOND)=551.625 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.584 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.432 grad(E)=14.174 E(BOND)=551.622 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.432 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14451 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11901.394 grad(E)=13.844 E(BOND)=539.906 E(ANGL)=221.686 | | E(DIHE)=725.017 E(IMPR)=19.731 E(VDW )=997.633 E(ELEC)=-14420.923 | | E(HARM)=0.000 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=15.293 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.304 grad(E)=14.107 E(BOND)=549.209 E(ANGL)=222.722 | | E(DIHE)=725.065 E(IMPR)=19.650 E(VDW )=998.390 E(ELEC)=-14420.924 | | E(HARM)=0.000 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=15.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.552 grad(E)=14.171 E(BOND)=551.522 E(ANGL)=222.978 | | E(DIHE)=725.076 E(IMPR)=19.630 E(VDW )=998.575 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.431 grad(E)=14.174 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=19.629 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4817 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4817 atoms have been selected out of 4817 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1856 atoms have been selected out of 4817 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.56696 -19.54226 6.58824 velocity [A/ps] : 0.00595 -0.00992 -0.01182 ang. mom. [amu A/ps] : -74159.93156 -14479.82854 -48618.74362 kin. ener. [Kcal/mol] : 0.07874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.56696 -19.54226 6.58824 velocity [A/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)=-10514.580 E(kin)=1390.134 temperature=96.816 | | Etotal =-11904.714 grad(E)=14.205 E(BOND)=551.623 E(ANGL)=222.989 | | E(DIHE)=725.077 E(IMPR)=2.347 E(VDW )=998.583 E(ELEC)=-14420.925 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10422.258 E(kin)=1476.304 temperature=102.818 | | Etotal =-11898.562 grad(E)=14.854 E(BOND)=699.756 E(ANGL)=443.796 | | E(DIHE)=697.248 E(IMPR)=58.209 E(VDW )=736.634 E(ELEC)=-15161.238 | | E(HARM)=613.462 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=11.106 | | 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)=-10336.329 E(kin)=1436.549 temperature=100.049 | | Etotal =-11772.878 grad(E)=15.028 E(BOND)=640.276 E(ANGL)=380.629 | | E(DIHE)=703.371 E(IMPR)=60.773 E(VDW )=751.481 E(ELEC)=-14833.100 | | E(HARM)=512.006 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=9.314 | | 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 50 steps ----------------------- | E(kin)+E(total)=66.774 E(kin)=100.649 temperature=7.010 | | Etotal =108.478 grad(E)=1.308 E(BOND)=60.275 E(ANGL)=60.090 | | E(DIHE)=8.371 E(IMPR)=15.558 E(VDW )=78.495 E(ELEC)=203.473 | | E(HARM)=229.824 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=1.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10700.511 E(kin)=1456.320 temperature=101.426 | | Etotal =-12156.832 grad(E)=15.308 E(BOND)=643.830 E(ANGL)=475.329 | | E(DIHE)=683.023 E(IMPR)=91.039 E(VDW )=761.260 E(ELEC)=-15451.032 | | E(HARM)=622.449 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=13.966 | | 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)=-10572.731 E(kin)=1482.749 temperature=103.267 | | Etotal =-12055.480 grad(E)=14.451 E(BOND)=632.914 E(ANGL)=449.098 | | E(DIHE)=688.414 E(IMPR)=79.719 E(VDW )=752.386 E(ELEC)=-15316.029 | | E(HARM)=638.857 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=16.256 | | 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)=68.160 E(kin)=65.423 temperature=4.556 | | Etotal =88.308 grad(E)=0.996 E(BOND)=58.523 E(ANGL)=31.304 | | E(DIHE)=4.141 E(IMPR)=9.632 E(VDW )=13.254 E(ELEC)=71.892 | | E(HARM)=9.236 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=2.088 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10454.530 E(kin)=1459.649 temperature=101.658 | | Etotal =-11914.179 grad(E)=14.739 E(BOND)=636.595 E(ANGL)=414.863 | | E(DIHE)=695.892 E(IMPR)=70.246 E(VDW )=751.933 E(ELEC)=-15074.565 | | E(HARM)=575.432 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=12.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.102 E(kin)=87.971 temperature=6.127 | | Etotal =172.479 grad(E)=1.198 E(BOND)=59.519 E(ANGL)=58.884 | | E(DIHE)=9.977 E(IMPR)=16.036 E(VDW )=56.292 E(ELEC)=285.640 | | E(HARM)=174.571 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=3.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10773.675 E(kin)=1486.506 temperature=103.528 | | Etotal =-12260.181 grad(E)=12.945 E(BOND)=550.450 E(ANGL)=377.092 | | E(DIHE)=689.498 E(IMPR)=83.626 E(VDW )=741.027 E(ELEC)=-15292.769 | | E(HARM)=580.395 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=8.216 | | 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)=-10775.330 E(kin)=1447.376 temperature=100.803 | | Etotal =-12222.705 grad(E)=13.923 E(BOND)=608.147 E(ANGL)=416.324 | | E(DIHE)=686.242 E(IMPR)=94.712 E(VDW )=756.733 E(ELEC)=-15373.206 | | E(HARM)=573.776 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=11.958 | | 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)=25.302 E(kin)=56.552 temperature=3.939 | | Etotal =52.359 grad(E)=0.860 E(BOND)=48.826 E(ANGL)=29.238 | | E(DIHE)=2.463 E(IMPR)=8.006 E(VDW )=5.565 E(ELEC)=38.278 | | E(HARM)=16.072 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=2.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10561.463 E(kin)=1455.558 temperature=101.373 | | Etotal =-12017.021 grad(E)=14.467 E(BOND)=627.113 E(ANGL)=415.350 | | E(DIHE)=692.676 E(IMPR)=78.401 E(VDW )=753.533 E(ELEC)=-15174.112 | | E(HARM)=574.880 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=12.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.234 E(kin)=79.112 temperature=5.510 | | Etotal =204.693 grad(E)=1.162 E(BOND)=57.760 E(ANGL)=50.961 | | E(DIHE)=9.438 E(IMPR)=18.051 E(VDW )=46.130 E(ELEC)=273.315 | | E(HARM)=142.840 E(CDIH)=0.934 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 460595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10765.274 E(kin)=1386.951 temperature=96.595 | | Etotal =-12152.225 grad(E)=14.346 E(BOND)=600.795 E(ANGL)=412.421 | | E(DIHE)=698.868 E(IMPR)=73.734 E(VDW )=727.198 E(ELEC)=-15258.616 | | E(HARM)=578.911 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=10.480 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10770.857 E(kin)=1433.527 temperature=99.839 | | Etotal =-12204.384 grad(E)=13.923 E(BOND)=594.487 E(ANGL)=392.086 | | E(DIHE)=695.688 E(IMPR)=78.203 E(VDW )=728.729 E(ELEC)=-15277.785 | | E(HARM)=572.303 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=9.185 | | 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)=9.190 E(kin)=40.585 temperature=2.827 | | Etotal =39.411 grad(E)=0.566 E(BOND)=47.884 E(ANGL)=18.427 | | E(DIHE)=3.273 E(IMPR)=5.389 E(VDW )=5.702 E(ELEC)=28.579 | | E(HARM)=5.134 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=1.384 | | 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)=-10613.812 E(kin)=1450.050 temperature=100.989 | | Etotal =-12063.862 grad(E)=14.331 E(BOND)=618.956 E(ANGL)=409.534 | | E(DIHE)=693.429 E(IMPR)=78.352 E(VDW )=747.332 E(ELEC)=-15200.030 | | E(HARM)=574.236 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=11.678 | | 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)=186.591 E(kin)=72.089 temperature=5.021 | | Etotal =195.946 grad(E)=1.072 E(BOND)=57.227 E(ANGL)=46.196 | | E(DIHE)=8.437 E(IMPR)=15.863 E(VDW )=41.467 E(ELEC)=241.340 | | E(HARM)=123.735 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=3.432 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57084 -19.54580 6.59058 velocity [A/ps] : 0.01060 -0.00463 -0.01380 ang. mom. [amu A/ps] : -90276.11123 125623.84633 131630.60852 kin. ener. [Kcal/mol] : 0.09332 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: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1856 atoms have been selected out of 4817 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57084 -19.54580 6.59058 velocity [A/ps] : 0.03349 0.00658 0.01699 ang. mom. [amu A/ps] :-137378.19202 162353.49766-105857.22801 kin. ener. [Kcal/mol] : 0.41845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57084 -19.54580 6.59058 velocity [A/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)=-9855.935 E(kin)=2875.201 temperature=200.245 | | Etotal =-12731.137 grad(E)=14.154 E(BOND)=600.795 E(ANGL)=412.421 | | E(DIHE)=698.868 E(IMPR)=73.734 E(VDW )=727.198 E(ELEC)=-15258.616 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=10.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8074.213 E(kin)=2708.514 temperature=188.636 | | Etotal =-10782.727 grad(E)=22.844 E(BOND)=1189.679 E(ANGL)=802.198 | | E(DIHE)=677.242 E(IMPR)=91.525 E(VDW )=622.039 E(ELEC)=-15168.040 | | E(HARM)=982.925 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=14.061 | | 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)=-8770.755 E(kin)=2581.144 temperature=179.765 | | Etotal =-11351.899 grad(E)=20.659 E(BOND)=994.203 E(ANGL)=677.467 | | E(DIHE)=689.241 E(IMPR)=82.694 E(VDW )=713.249 E(ELEC)=-15300.031 | | E(HARM)=773.809 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=13.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=575.996 E(kin)=180.695 temperature=12.585 | | Etotal =483.825 grad(E)=1.948 E(BOND)=116.232 E(ANGL)=95.104 | | E(DIHE)=7.935 E(IMPR)=5.215 E(VDW )=47.416 E(ELEC)=72.535 | | E(HARM)=356.052 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=1.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8137.454 E(kin)=2865.106 temperature=199.541 | | Etotal =-11002.560 grad(E)=22.940 E(BOND)=1092.887 E(ANGL)=844.239 | | E(DIHE)=674.177 E(IMPR)=92.724 E(VDW )=775.546 E(ELEC)=-15420.959 | | E(HARM)=915.058 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=19.628 | | 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)=-8075.972 E(kin)=2887.970 temperature=201.134 | | Etotal =-10963.942 grad(E)=22.031 E(BOND)=1076.557 E(ANGL)=803.001 | | E(DIHE)=677.253 E(IMPR)=94.974 E(VDW )=701.562 E(ELEC)=-15275.779 | | E(HARM)=937.064 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=17.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.145 E(kin)=114.921 temperature=8.004 | | Etotal =114.733 grad(E)=1.088 E(BOND)=87.912 E(ANGL)=56.207 | | E(DIHE)=1.260 E(IMPR)=2.704 E(VDW )=50.483 E(ELEC)=86.874 | | E(HARM)=15.280 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.664 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8423.364 E(kin)=2734.557 temperature=190.449 | | Etotal =-11157.920 grad(E)=21.345 E(BOND)=1035.380 E(ANGL)=740.234 | | E(DIHE)=683.247 E(IMPR)=88.834 E(VDW )=707.406 E(ELEC)=-15287.905 | | E(HARM)=855.436 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=15.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=535.689 E(kin)=215.556 temperature=15.012 | | Etotal =401.563 grad(E)=1.721 E(BOND)=110.972 E(ANGL)=100.209 | | E(DIHE)=8.258 E(IMPR)=7.413 E(VDW )=49.321 E(ELEC)=80.940 | | E(HARM)=264.889 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8132.453 E(kin)=2937.941 temperature=204.614 | | Etotal =-11070.394 grad(E)=21.328 E(BOND)=1062.868 E(ANGL)=711.772 | | E(DIHE)=694.063 E(IMPR)=77.375 E(VDW )=687.407 E(ELEC)=-15180.506 | | E(HARM)=852.068 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=16.054 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8166.887 E(kin)=2871.652 temperature=199.997 | | Etotal =-11038.539 grad(E)=21.776 E(BOND)=1070.611 E(ANGL)=766.174 | | E(DIHE)=683.745 E(IMPR)=81.952 E(VDW )=727.008 E(ELEC)=-15239.238 | | E(HARM)=850.556 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=15.410 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.034 E(kin)=90.759 temperature=6.321 | | Etotal =89.046 grad(E)=0.897 E(BOND)=80.808 E(ANGL)=40.739 | | E(DIHE)=6.060 E(IMPR)=4.400 E(VDW )=33.423 E(ELEC)=77.895 | | E(HARM)=25.991 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=2.189 | | 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)=-8337.872 E(kin)=2780.255 temperature=193.632 | | Etotal =-11118.126 grad(E)=21.489 E(BOND)=1047.124 E(ANGL)=748.881 | | E(DIHE)=683.413 E(IMPR)=86.540 E(VDW )=713.940 E(ELEC)=-15271.683 | | E(HARM)=853.810 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=15.390 | | 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 150 steps ----------------------- | E(kin)+E(total)=453.969 E(kin)=194.676 temperature=13.558 | | Etotal =336.619 grad(E)=1.511 E(BOND)=103.258 E(ANGL)=86.007 | | E(DIHE)=7.600 E(IMPR)=7.322 E(VDW )=45.601 E(ELEC)=83.165 | | E(HARM)=216.813 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8157.431 E(kin)=2809.350 temperature=195.658 | | Etotal =-10966.780 grad(E)=22.151 E(BOND)=1076.448 E(ANGL)=712.291 | | E(DIHE)=707.071 E(IMPR)=72.986 E(VDW )=791.986 E(ELEC)=-15152.267 | | E(HARM)=804.505 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=17.676 | | 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)=-8168.090 E(kin)=2874.221 temperature=200.176 | | Etotal =-11042.311 grad(E)=21.761 E(BOND)=1052.460 E(ANGL)=738.712 | | E(DIHE)=701.684 E(IMPR)=79.317 E(VDW )=698.333 E(ELEC)=-15202.793 | | E(HARM)=870.290 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=14.603 | | 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)=16.581 E(kin)=68.961 temperature=4.803 | | Etotal =65.915 grad(E)=0.622 E(BOND)=67.506 E(ANGL)=30.412 | | E(DIHE)=3.517 E(IMPR)=4.573 E(VDW )=44.665 E(ELEC)=49.872 | | E(HARM)=30.603 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=1.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8295.426 E(kin)=2803.747 temperature=195.268 | | Etotal =-11099.173 grad(E)=21.557 E(BOND)=1048.458 E(ANGL)=746.339 | | E(DIHE)=687.981 E(IMPR)=84.734 E(VDW )=710.038 E(ELEC)=-15254.460 | | E(HARM)=857.930 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=15.193 | | 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)=400.050 E(kin)=176.829 temperature=12.315 | | Etotal =295.209 grad(E)=1.350 E(BOND)=95.610 E(ANGL)=76.148 | | E(DIHE)=10.441 E(IMPR)=7.431 E(VDW )=45.869 E(ELEC)=81.847 | | E(HARM)=188.524 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=2.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57171 -19.54462 6.58508 velocity [A/ps] : 0.00836 0.01276 -0.03864 ang. mom. [amu A/ps] :-125241.80782 33796.48064-199438.30166 kin. ener. [Kcal/mol] : 0.49666 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: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1856 atoms have been selected out of 4817 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57171 -19.54462 6.58508 velocity [A/ps] : -0.00599 0.01028 -0.03221 ang. mom. [amu A/ps] : -10380.23537-152367.09729 -32495.97268 kin. ener. [Kcal/mol] : 0.33937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57171 -19.54462 6.58508 velocity [A/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)=-7412.396 E(kin)=4358.890 temperature=303.577 | | Etotal =-11771.286 grad(E)=21.773 E(BOND)=1076.448 E(ANGL)=712.291 | | E(DIHE)=707.071 E(IMPR)=72.986 E(VDW )=791.986 E(ELEC)=-15152.267 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=17.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5273.941 E(kin)=4141.195 temperature=288.415 | | Etotal =-9415.136 grad(E)=29.322 E(BOND)=1712.021 E(ANGL)=1183.152 | | E(DIHE)=697.271 E(IMPR)=99.831 E(VDW )=685.515 E(ELEC)=-15127.750 | | E(HARM)=1309.142 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=22.815 | | 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)=-6157.403 E(kin)=3957.599 temperature=275.629 | | Etotal =-10115.002 grad(E)=27.243 E(BOND)=1473.685 E(ANGL)=1032.985 | | E(DIHE)=698.563 E(IMPR)=88.881 E(VDW )=738.865 E(ELEC)=-15195.597 | | E(HARM)=1024.981 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=16.669 | | 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)=712.821 E(kin)=198.834 temperature=13.848 | | Etotal =624.064 grad(E)=1.757 E(BOND)=122.732 E(ANGL)=117.800 | | E(DIHE)=4.590 E(IMPR)=6.136 E(VDW )=62.627 E(ELEC)=88.028 | | E(HARM)=458.429 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=4.115 | | 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 461721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5352.859 E(kin)=4244.478 temperature=295.608 | | Etotal =-9597.337 grad(E)=29.869 E(BOND)=1617.369 E(ANGL)=1244.383 | | E(DIHE)=692.725 E(IMPR)=113.844 E(VDW )=799.650 E(ELEC)=-15332.682 | | E(HARM)=1242.229 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=17.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5318.048 E(kin)=4324.309 temperature=301.168 | | Etotal =-9642.357 grad(E)=28.728 E(BOND)=1604.229 E(ANGL)=1143.885 | | E(DIHE)=694.568 E(IMPR)=105.577 E(VDW )=740.750 E(ELEC)=-15187.051 | | E(HARM)=1231.322 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=18.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.533 E(kin)=120.706 temperature=8.407 | | Etotal =120.941 grad(E)=1.269 E(BOND)=97.115 E(ANGL)=85.302 | | E(DIHE)=1.171 E(IMPR)=4.964 E(VDW )=40.890 E(ELEC)=90.229 | | E(HARM)=24.445 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=2.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5737.726 E(kin)=4140.954 temperature=288.398 | | Etotal =-9878.680 grad(E)=27.985 E(BOND)=1538.957 E(ANGL)=1088.435 | | E(DIHE)=696.566 E(IMPR)=97.229 E(VDW )=739.807 E(ELEC)=-15191.324 | | E(HARM)=1128.151 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=17.459 | | 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 100 steps ----------------------- | E(kin)+E(total)=656.289 E(kin)=246.316 temperature=17.155 | | Etotal =507.828 grad(E)=1.703 E(BOND)=128.482 E(ANGL)=116.838 | | E(DIHE)=3.900 E(IMPR)=10.042 E(VDW )=52.895 E(ELEC)=89.238 | | E(HARM)=340.619 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=3.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5301.213 E(kin)=4339.772 temperature=302.245 | | Etotal =-9640.986 grad(E)=28.000 E(BOND)=1558.631 E(ANGL)=1073.808 | | E(DIHE)=692.988 E(IMPR)=95.403 E(VDW )=716.961 E(ELEC)=-15009.003 | | E(HARM)=1204.496 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=19.243 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5360.857 E(kin)=4300.201 temperature=299.489 | | Etotal =-9661.058 grad(E)=28.556 E(BOND)=1582.811 E(ANGL)=1128.049 | | E(DIHE)=695.260 E(IMPR)=101.986 E(VDW )=738.710 E(ELEC)=-15109.341 | | E(HARM)=1175.908 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=19.561 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.508 E(kin)=105.034 temperature=7.315 | | Etotal =109.826 grad(E)=1.039 E(BOND)=81.348 E(ANGL)=67.917 | | E(DIHE)=2.532 E(IMPR)=6.465 E(VDW )=43.719 E(ELEC)=90.523 | | E(HARM)=35.596 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=3.552 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5612.103 E(kin)=4194.036 temperature=292.095 | | Etotal =-9806.139 grad(E)=28.176 E(BOND)=1553.575 E(ANGL)=1101.640 | | E(DIHE)=696.130 E(IMPR)=98.815 E(VDW )=739.442 E(ELEC)=-15163.996 | | E(HARM)=1144.070 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=18.159 | | 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 150 steps ----------------------- | E(kin)+E(total)=564.815 E(kin)=223.070 temperature=15.536 | | Etotal =431.823 grad(E)=1.538 E(BOND)=116.783 E(ANGL)=104.819 | | E(DIHE)=3.557 E(IMPR)=9.283 E(VDW )=50.027 E(ELEC)=97.642 | | E(HARM)=279.780 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=3.568 | | 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 461942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5392.083 E(kin)=4415.862 temperature=307.545 | | Etotal =-9807.945 grad(E)=28.372 E(BOND)=1562.274 E(ANGL)=1049.106 | | E(DIHE)=706.874 E(IMPR)=91.350 E(VDW )=795.363 E(ELEC)=-15099.191 | | E(HARM)=1062.396 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=17.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5317.443 E(kin)=4327.081 temperature=301.361 | | Etotal =-9644.524 grad(E)=28.625 E(BOND)=1588.181 E(ANGL)=1120.650 | | E(DIHE)=702.384 E(IMPR)=94.918 E(VDW )=746.913 E(ELEC)=-15103.246 | | E(HARM)=1178.634 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=20.073 | | 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)=23.794 E(kin)=75.193 temperature=5.237 | | Etotal =83.966 grad(E)=0.641 E(BOND)=80.574 E(ANGL)=55.562 | | E(DIHE)=4.362 E(IMPR)=4.820 E(VDW )=21.177 E(ELEC)=55.424 | | E(HARM)=51.199 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5538.438 E(kin)=4227.298 temperature=294.412 | | Etotal =-9765.735 grad(E)=28.288 E(BOND)=1562.227 E(ANGL)=1106.392 | | E(DIHE)=697.694 E(IMPR)=97.840 E(VDW )=741.309 E(ELEC)=-15148.809 | | E(HARM)=1152.711 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=18.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=505.651 E(kin)=205.068 temperature=14.282 | | Etotal =382.770 grad(E)=1.384 E(BOND)=109.892 E(ANGL)=95.288 | | E(DIHE)=4.645 E(IMPR)=8.561 E(VDW )=44.717 E(ELEC)=92.792 | | E(HARM)=244.104 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=3.619 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57272 -19.54342 6.58835 velocity [A/ps] : -0.00484 -0.02652 0.02243 ang. mom. [amu A/ps] : 52082.78420-109723.22520-169147.29384 kin. ener. [Kcal/mol] : 0.35396 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: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1856 atoms have been selected out of 4817 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57272 -19.54342 6.58835 velocity [A/ps] : 0.03872 0.00826 0.03760 ang. mom. [amu A/ps] : 94987.53697-265809.68092 135364.54588 kin. ener. [Kcal/mol] : 0.85815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57272 -19.54342 6.58835 velocity [A/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)=-5158.878 E(kin)=5711.464 temperature=397.777 | | Etotal =-10870.341 grad(E)=27.883 E(BOND)=1562.274 E(ANGL)=1049.106 | | E(DIHE)=706.874 E(IMPR)=91.350 E(VDW )=795.363 E(ELEC)=-15099.191 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=17.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2450.101 E(kin)=5575.202 temperature=388.287 | | Etotal =-8025.303 grad(E)=33.922 E(BOND)=2160.769 E(ANGL)=1470.599 | | E(DIHE)=684.973 E(IMPR)=117.890 E(VDW )=600.170 E(ELEC)=-14763.890 | | E(HARM)=1672.407 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=27.588 | | 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)=-3605.987 E(kin)=5297.757 temperature=368.964 | | Etotal =-8903.744 grad(E)=32.334 E(BOND)=1939.037 E(ANGL)=1334.728 | | E(DIHE)=696.025 E(IMPR)=103.360 E(VDW )=725.367 E(ELEC)=-14997.651 | | E(HARM)=1263.560 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=24.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=890.080 E(kin)=207.915 temperature=14.480 | | Etotal =787.488 grad(E)=1.547 E(BOND)=143.973 E(ANGL)=116.335 | | E(DIHE)=9.086 E(IMPR)=7.715 E(VDW )=71.651 E(ELEC)=127.946 | | E(HARM)=568.577 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=3.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2459.854 E(kin)=5652.315 temperature=393.658 | | Etotal =-8112.169 grad(E)=34.932 E(BOND)=2119.960 E(ANGL)=1622.109 | | E(DIHE)=678.131 E(IMPR)=123.468 E(VDW )=871.847 E(ELEC)=-15037.934 | | E(HARM)=1487.690 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=17.992 | | 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)=-2435.407 E(kin)=5749.757 temperature=400.444 | | Etotal =-8185.165 grad(E)=34.084 E(BOND)=2115.393 E(ANGL)=1488.881 | | E(DIHE)=676.836 E(IMPR)=117.845 E(VDW )=705.091 E(ELEC)=-14809.205 | | E(HARM)=1491.881 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=21.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.521 E(kin)=98.264 temperature=6.844 | | Etotal =97.018 grad(E)=0.669 E(BOND)=88.616 E(ANGL)=66.973 | | E(DIHE)=2.186 E(IMPR)=2.939 E(VDW )=88.679 E(ELEC)=109.789 | | E(HARM)=44.964 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3020.697 E(kin)=5523.757 temperature=384.704 | | Etotal =-8544.454 grad(E)=33.209 E(BOND)=2027.215 E(ANGL)=1411.805 | | E(DIHE)=686.431 E(IMPR)=110.602 E(VDW )=715.229 E(ELEC)=-14903.428 | | E(HARM)=1377.721 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=22.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=859.658 E(kin)=278.421 temperature=19.391 | | Etotal =666.231 grad(E)=1.479 E(BOND)=148.546 E(ANGL)=122.272 | | E(DIHE)=11.650 E(IMPR)=9.302 E(VDW )=81.251 E(ELEC)=151.953 | | E(HARM)=419.146 E(CDIH)=2.771 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 | ------------------------------------------------------------------------------- NBONDS: found 462678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2446.220 E(kin)=5702.574 temperature=397.158 | | Etotal =-8148.795 grad(E)=34.400 E(BOND)=2104.215 E(ANGL)=1506.735 | | E(DIHE)=697.944 E(IMPR)=112.145 E(VDW )=684.819 E(ELEC)=-14769.928 | | E(HARM)=1482.267 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=26.633 | | 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)=-2476.549 E(kin)=5741.651 temperature=399.880 | | Etotal =-8218.200 grad(E)=33.967 E(BOND)=2098.124 E(ANGL)=1481.618 | | E(DIHE)=687.578 E(IMPR)=115.619 E(VDW )=774.168 E(ELEC)=-14899.232 | | E(HARM)=1492.856 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=23.812 | | 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)=32.156 E(kin)=100.358 temperature=6.990 | | Etotal =103.073 grad(E)=0.807 E(BOND)=78.185 E(ANGL)=60.738 | | E(DIHE)=4.112 E(IMPR)=3.728 E(VDW )=54.390 E(ELEC)=66.604 | | E(HARM)=17.563 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=1.920 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2839.315 E(kin)=5596.389 temperature=389.763 | | Etotal =-8435.703 grad(E)=33.462 E(BOND)=2050.851 E(ANGL)=1435.076 | | E(DIHE)=686.813 E(IMPR)=112.275 E(VDW )=734.875 E(ELEC)=-14902.029 | | E(HARM)=1416.099 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=23.155 | | 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 150 steps ----------------------- | E(kin)+E(total)=747.541 E(kin)=256.099 temperature=17.836 | | Etotal =568.423 grad(E)=1.343 E(BOND)=133.662 E(ANGL)=110.814 | | E(DIHE)=9.819 E(IMPR)=8.241 E(VDW )=78.481 E(ELEC)=129.907 | | E(HARM)=346.657 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2603.085 E(kin)=5829.575 temperature=406.003 | | Etotal =-8432.660 grad(E)=33.039 E(BOND)=1991.578 E(ANGL)=1392.013 | | E(DIHE)=719.697 E(IMPR)=112.465 E(VDW )=787.635 E(ELEC)=-14869.680 | | E(HARM)=1401.177 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=24.072 | | 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)=-2527.684 E(kin)=5771.097 temperature=401.930 | | Etotal =-8298.781 grad(E)=33.846 E(BOND)=2087.574 E(ANGL)=1462.866 | | E(DIHE)=705.313 E(IMPR)=113.644 E(VDW )=720.665 E(ELEC)=-14886.397 | | E(HARM)=1466.235 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=23.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.132 E(kin)=71.247 temperature=4.962 | | Etotal =76.797 grad(E)=0.600 E(BOND)=64.008 E(ANGL)=54.593 | | E(DIHE)=7.671 E(IMPR)=1.168 E(VDW )=49.032 E(ELEC)=77.691 | | E(HARM)=43.451 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=2.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2761.407 E(kin)=5640.066 temperature=392.805 | | Etotal =-8401.473 grad(E)=33.558 E(BOND)=2060.032 E(ANGL)=1442.023 | | E(DIHE)=691.438 E(IMPR)=112.617 E(VDW )=731.323 E(ELEC)=-14898.121 | | E(HARM)=1428.633 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=23.319 | | 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 200 steps ----------------------- | E(kin)+E(total)=661.578 E(kin)=237.028 temperature=16.508 | | Etotal =497.311 grad(E)=1.212 E(BOND)=121.146 E(ANGL)=100.497 | | E(DIHE)=12.296 E(IMPR)=7.185 E(VDW )=72.514 E(ELEC)=119.213 | | E(HARM)=301.781 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=3.011 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57318 -19.54314 6.58081 velocity [A/ps] : -0.04106 -0.00601 0.03197 ang. mom. [amu A/ps] :-145140.97326-104196.45328 -2269.12777 kin. ener. [Kcal/mol] : 0.78970 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: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1856 atoms have been selected out of 4817 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57318 -19.54314 6.58081 velocity [A/ps] : -0.04749 0.03164 0.00028 ang. mom. [amu A/ps] : 26903.58433 95016.32355 201191.81262 kin. ener. [Kcal/mol] : 0.93738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57318 -19.54314 6.58081 velocity [A/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)=-2717.654 E(kin)=7116.184 temperature=495.610 | | Etotal =-9833.838 grad(E)=32.487 E(BOND)=1991.578 E(ANGL)=1392.013 | | E(DIHE)=719.697 E(IMPR)=112.465 E(VDW )=787.635 E(ELEC)=-14869.680 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=24.072 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=461.388 E(kin)=6980.540 temperature=486.163 | | Etotal =-6519.151 grad(E)=38.374 E(BOND)=2678.096 E(ANGL)=1854.890 | | E(DIHE)=698.822 E(IMPR)=119.405 E(VDW )=610.044 E(ELEC)=-14480.787 | | E(HARM)=1962.839 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=28.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-969.513 E(kin)=6655.439 temperature=463.521 | | Etotal =-7624.953 grad(E)=36.324 E(BOND)=2390.868 E(ANGL)=1698.622 | | E(DIHE)=704.269 E(IMPR)=121.096 E(VDW )=750.702 E(ELEC)=-14793.686 | | E(HARM)=1466.967 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=28.076 | | 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)=1081.458 E(kin)=235.041 temperature=16.370 | | Etotal =1000.771 grad(E)=1.522 E(BOND)=166.129 E(ANGL)=134.547 | | E(DIHE)=8.017 E(IMPR)=4.206 E(VDW )=100.650 E(ELEC)=200.974 | | E(HARM)=667.187 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=4.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=479.550 E(kin)=7215.388 temperature=502.519 | | Etotal =-6735.838 grad(E)=38.675 E(BOND)=2584.698 E(ANGL)=1932.102 | | E(DIHE)=684.600 E(IMPR)=128.975 E(VDW )=764.125 E(ELEC)=-14662.245 | | E(HARM)=1797.094 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=23.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=468.018 E(kin)=7183.456 temperature=500.295 | | Etotal =-6715.438 grad(E)=38.265 E(BOND)=2609.913 E(ANGL)=1853.630 | | E(DIHE)=687.075 E(IMPR)=120.658 E(VDW )=691.650 E(ELEC)=-14536.600 | | E(HARM)=1819.574 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=29.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.554 E(kin)=102.430 temperature=7.134 | | Etotal =107.262 grad(E)=0.741 E(BOND)=87.456 E(ANGL)=62.052 | | E(DIHE)=2.902 E(IMPR)=5.492 E(VDW )=57.162 E(ELEC)=73.732 | | E(HARM)=47.240 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=6.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-250.748 E(kin)=6919.448 temperature=481.908 | | Etotal =-7170.195 grad(E)=37.295 E(BOND)=2500.390 E(ANGL)=1776.126 | | E(DIHE)=695.672 E(IMPR)=120.877 E(VDW )=721.176 E(ELEC)=-14665.143 | | E(HARM)=1643.271 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=28.850 | | 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 100 steps ----------------------- | E(kin)+E(total)=1049.907 E(kin)=320.263 temperature=22.305 | | Etotal =844.588 grad(E)=1.541 E(BOND)=172.101 E(ANGL)=130.321 | | E(DIHE)=10.500 E(IMPR)=4.897 E(VDW )=87.010 E(ELEC)=198.587 | | E(HARM)=504.746 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=501.720 E(kin)=7156.028 temperature=498.384 | | Etotal =-6654.308 grad(E)=38.125 E(BOND)=2538.504 E(ANGL)=1861.621 | | E(DIHE)=700.268 E(IMPR)=127.199 E(VDW )=656.386 E(ELEC)=-14334.875 | | E(HARM)=1766.040 E(CDIH)=11.895 E(NCS )=0.000 E(NOE )=18.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=425.844 E(kin)=7172.626 temperature=499.540 | | Etotal =-6746.782 grad(E)=38.088 E(BOND)=2574.845 E(ANGL)=1855.830 | | E(DIHE)=691.071 E(IMPR)=123.718 E(VDW )=757.208 E(ELEC)=-14577.193 | | E(HARM)=1794.925 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=22.863 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.834 E(kin)=68.321 temperature=4.758 | | Etotal =77.204 grad(E)=0.336 E(BOND)=63.198 E(ANGL)=61.475 | | E(DIHE)=3.421 E(IMPR)=3.786 E(VDW )=57.911 E(ELEC)=104.988 | | E(HARM)=17.080 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=3.999 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-25.217 E(kin)=7003.841 temperature=487.785 | | Etotal =-7029.058 grad(E)=37.559 E(BOND)=2525.208 E(ANGL)=1802.694 | | E(DIHE)=694.138 E(IMPR)=121.824 E(VDW )=733.186 E(ELEC)=-14635.826 | | E(HARM)=1693.822 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=26.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=914.854 E(kin)=290.137 temperature=20.207 | | Etotal =719.291 grad(E)=1.327 E(BOND)=149.362 E(ANGL)=118.295 | | E(DIHE)=9.061 E(IMPR)=4.749 E(VDW )=80.334 E(ELEC)=178.001 | | E(HARM)=418.394 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=6.016 | | 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 462654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=298.380 E(kin)=7258.799 temperature=505.542 | | Etotal =-6960.419 grad(E)=37.614 E(BOND)=2523.948 E(ANGL)=1774.777 | | E(DIHE)=706.003 E(IMPR)=121.513 E(VDW )=718.385 E(ELEC)=-14523.864 | | E(HARM)=1680.968 E(CDIH)=13.233 E(NCS )=0.000 E(NOE )=24.618 | | 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)=394.184 E(kin)=7216.409 temperature=502.590 | | Etotal =-6822.224 grad(E)=38.027 E(BOND)=2566.762 E(ANGL)=1830.658 | | E(DIHE)=706.174 E(IMPR)=127.269 E(VDW )=716.344 E(ELEC)=-14532.627 | | E(HARM)=1722.886 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=29.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.647 E(kin)=76.056 temperature=5.297 | | Etotal =87.670 grad(E)=0.568 E(BOND)=81.750 E(ANGL)=51.168 | | E(DIHE)=6.237 E(IMPR)=6.188 E(VDW )=37.639 E(ELEC)=94.905 | | E(HARM)=23.696 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=79.633 E(kin)=7056.983 temperature=491.486 | | Etotal =-6977.349 grad(E)=37.676 E(BOND)=2535.597 E(ANGL)=1809.685 | | E(DIHE)=697.147 E(IMPR)=123.185 E(VDW )=728.976 E(ELEC)=-14610.026 | | E(HARM)=1701.088 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=27.594 | | 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 200 steps ----------------------- | E(kin)+E(total)=813.293 E(kin)=270.283 temperature=18.824 | | Etotal =630.854 grad(E)=1.201 E(BOND)=136.844 E(ANGL)=106.285 | | E(DIHE)=9.923 E(IMPR)=5.661 E(VDW )=72.440 E(ELEC)=167.368 | | E(HARM)=362.752 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=5.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.10872 0.04135 0.00271 ang. mom. [amu A/ps] : -35752.70293 6954.80144-161605.08556 kin. ener. [Kcal/mol] : 3.89618 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: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4817 SELRPN: 0 atoms have been selected out of 4817 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.08139 -0.00386 -0.00346 ang. mom. [amu A/ps] : 226713.68533 93374.79238 -45761.29235 kin. ener. [Kcal/mol] : 1.91416 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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 12226 exclusions, 4145 interactions(1-4) and 8081 GB exclusions NBONDS: found 462543 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)=-46.707 E(kin)=7182.674 temperature=500.240 | | Etotal =-7229.381 grad(E)=37.198 E(BOND)=2523.948 E(ANGL)=1774.777 | | E(DIHE)=2118.009 E(IMPR)=121.513 E(VDW )=718.385 E(ELEC)=-14523.864 | | E(HARM)=0.000 E(CDIH)=13.233 E(NCS )=0.000 E(NOE )=24.618 | | 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 462211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-186.598 E(kin)=7292.673 temperature=507.901 | | Etotal =-7479.271 grad(E)=36.131 E(BOND)=2358.557 E(ANGL)=1965.130 | | E(DIHE)=1809.165 E(IMPR)=141.286 E(VDW )=557.147 E(ELEC)=-14364.102 | | E(HARM)=0.000 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=44.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-74.180 E(kin)=7196.960 temperature=501.235 | | Etotal =-7271.140 grad(E)=36.666 E(BOND)=2436.127 E(ANGL)=1946.715 | | E(DIHE)=1934.038 E(IMPR)=138.959 E(VDW )=700.597 E(ELEC)=-14470.791 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=31.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.214 E(kin)=70.457 temperature=4.907 | | Etotal =91.387 grad(E)=0.446 E(BOND)=60.330 E(ANGL)=65.917 | | E(DIHE)=96.157 E(IMPR)=6.424 E(VDW )=80.869 E(ELEC)=70.764 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=5.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-771.369 E(kin)=7183.251 temperature=500.280 | | Etotal =-7954.620 grad(E)=36.270 E(BOND)=2386.412 E(ANGL)=2028.569 | | E(DIHE)=1690.030 E(IMPR)=180.412 E(VDW )=407.379 E(ELEC)=-14709.948 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=41.516 | | 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)=-508.993 E(kin)=7251.071 temperature=505.004 | | Etotal =-7760.064 grad(E)=36.118 E(BOND)=2357.932 E(ANGL)=2007.533 | | E(DIHE)=1726.495 E(IMPR)=163.891 E(VDW )=479.966 E(ELEC)=-14547.918 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=39.047 | | 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)=167.127 E(kin)=53.492 temperature=3.725 | | Etotal =161.156 grad(E)=0.343 E(BOND)=45.467 E(ANGL)=43.393 | | E(DIHE)=38.311 E(IMPR)=12.556 E(VDW )=34.375 E(ELEC)=114.245 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=4.414 | | E(COUP)=0.000 E(CARB)=0.000 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)=-291.586 E(kin)=7224.016 temperature=503.120 | | Etotal =-7515.602 grad(E)=36.392 E(BOND)=2397.029 E(ANGL)=1977.124 | | E(DIHE)=1830.266 E(IMPR)=151.425 E(VDW )=590.282 E(ELEC)=-14509.354 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=35.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.598 E(kin)=68.153 temperature=4.747 | | Etotal =277.350 grad(E)=0.483 E(BOND)=66.198 E(ANGL)=63.551 | | E(DIHE)=126.986 E(IMPR)=15.965 E(VDW )=126.611 E(ELEC)=102.552 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=6.115 | | 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 464415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1202.888 E(kin)=7225.712 temperature=503.238 | | Etotal =-8428.600 grad(E)=35.406 E(BOND)=2179.943 E(ANGL)=2044.750 | | E(DIHE)=1634.189 E(IMPR)=160.540 E(VDW )=597.703 E(ELEC)=-15118.454 | | E(HARM)=0.000 E(CDIH)=17.898 E(NCS )=0.000 E(NOE )=54.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1039.209 E(kin)=7232.533 temperature=503.713 | | Etotal =-8271.742 grad(E)=35.456 E(BOND)=2285.188 E(ANGL)=2036.520 | | E(DIHE)=1644.375 E(IMPR)=168.322 E(VDW )=522.650 E(ELEC)=-14990.416 | | E(HARM)=0.000 E(CDIH)=14.456 E(NCS )=0.000 E(NOE )=47.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.617 E(kin)=57.652 temperature=4.015 | | Etotal =112.917 grad(E)=0.301 E(BOND)=62.867 E(ANGL)=28.285 | | E(DIHE)=17.057 E(IMPR)=5.181 E(VDW )=61.421 E(ELEC)=123.067 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-540.794 E(kin)=7226.855 temperature=503.317 | | Etotal =-7767.648 grad(E)=36.080 E(BOND)=2359.749 E(ANGL)=1996.923 | | E(DIHE)=1768.302 E(IMPR)=157.057 E(VDW )=567.738 E(ELEC)=-14669.708 | | E(HARM)=0.000 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=39.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=413.223 E(kin)=64.966 temperature=4.525 | | Etotal =427.302 grad(E)=0.617 E(BOND)=83.777 E(ANGL)=61.181 | | E(DIHE)=136.112 E(IMPR)=15.566 E(VDW )=113.846 E(ELEC)=251.965 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=8.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1600.429 E(kin)=7205.599 temperature=501.837 | | Etotal =-8806.028 grad(E)=34.864 E(BOND)=2247.217 E(ANGL)=1978.680 | | E(DIHE)=1598.358 E(IMPR)=149.831 E(VDW )=695.119 E(ELEC)=-15538.546 | | E(HARM)=0.000 E(CDIH)=12.008 E(NCS )=0.000 E(NOE )=51.304 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1375.868 E(kin)=7227.839 temperature=503.386 | | Etotal =-8603.706 grad(E)=35.051 E(BOND)=2247.512 E(ANGL)=1999.973 | | E(DIHE)=1624.751 E(IMPR)=155.623 E(VDW )=674.646 E(ELEC)=-15376.346 | | E(HARM)=0.000 E(CDIH)=16.231 E(NCS )=0.000 E(NOE )=53.903 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.822 E(kin)=48.100 temperature=3.350 | | Etotal =137.875 grad(E)=0.265 E(BOND)=51.387 E(ANGL)=23.540 | | E(DIHE)=17.691 E(IMPR)=3.838 E(VDW )=47.948 E(ELEC)=134.800 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=7.321 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-749.562 E(kin)=7227.101 temperature=503.334 | | Etotal =-7976.663 grad(E)=35.823 E(BOND)=2331.690 E(ANGL)=1997.685 | | E(DIHE)=1732.414 E(IMPR)=156.699 E(VDW )=594.465 E(ELEC)=-14846.368 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=42.949 | | 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 200 steps ----------------------- | E(kin)+E(total)=512.199 E(kin)=61.188 temperature=4.261 | | Etotal =522.258 grad(E)=0.708 E(BOND)=91.027 E(ANGL)=54.292 | | E(DIHE)=133.555 E(IMPR)=13.631 E(VDW )=111.527 E(ELEC)=381.816 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=10.485 | | 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 476272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1678.813 E(kin)=7183.707 temperature=500.312 | | Etotal =-8862.520 grad(E)=34.754 E(BOND)=2192.893 E(ANGL)=2059.116 | | E(DIHE)=1563.377 E(IMPR)=166.204 E(VDW )=682.512 E(ELEC)=-15586.650 | | E(HARM)=0.000 E(CDIH)=10.914 E(NCS )=0.000 E(NOE )=49.114 | | 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)=-1622.449 E(kin)=7188.035 temperature=500.614 | | Etotal =-8810.484 grad(E)=34.814 E(BOND)=2218.131 E(ANGL)=1990.782 | | E(DIHE)=1595.538 E(IMPR)=150.786 E(VDW )=674.400 E(ELEC)=-15504.156 | | E(HARM)=0.000 E(CDIH)=16.763 E(NCS )=0.000 E(NOE )=47.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.235 E(kin)=49.871 temperature=3.473 | | Etotal =54.761 grad(E)=0.228 E(BOND)=46.220 E(ANGL)=30.241 | | E(DIHE)=15.240 E(IMPR)=6.018 E(VDW )=14.247 E(ELEC)=36.886 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=7.131 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-924.140 E(kin)=7219.288 temperature=502.790 | | Etotal =-8143.427 grad(E)=35.621 E(BOND)=2308.978 E(ANGL)=1996.304 | | E(DIHE)=1705.039 E(IMPR)=155.516 E(VDW )=610.452 E(ELEC)=-14977.925 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=43.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=576.095 E(kin)=61.130 temperature=4.257 | | Etotal =574.495 grad(E)=0.758 E(BOND)=95.495 E(ANGL)=50.484 | | E(DIHE)=131.581 E(IMPR)=12.707 E(VDW )=104.946 E(ELEC)=431.426 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=10.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1828.950 E(kin)=7094.269 temperature=494.083 | | Etotal =-8923.219 grad(E)=34.994 E(BOND)=2247.230 E(ANGL)=2079.134 | | E(DIHE)=1529.978 E(IMPR)=176.251 E(VDW )=748.676 E(ELEC)=-15775.527 | | E(HARM)=0.000 E(CDIH)=19.339 E(NCS )=0.000 E(NOE )=51.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1753.090 E(kin)=7196.322 temperature=501.191 | | Etotal =-8949.412 grad(E)=34.640 E(BOND)=2207.243 E(ANGL)=2071.387 | | E(DIHE)=1552.292 E(IMPR)=178.598 E(VDW )=729.980 E(ELEC)=-15755.210 | | E(HARM)=0.000 E(CDIH)=18.387 E(NCS )=0.000 E(NOE )=47.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.430 E(kin)=50.379 temperature=3.509 | | Etotal =78.842 grad(E)=0.343 E(BOND)=41.896 E(ANGL)=37.456 | | E(DIHE)=19.728 E(IMPR)=4.798 E(VDW )=39.338 E(ELEC)=98.968 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=7.350 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1062.298 E(kin)=7215.460 temperature=502.524 | | Etotal =-8277.758 grad(E)=35.458 E(BOND)=2292.022 E(ANGL)=2008.818 | | E(DIHE)=1679.581 E(IMPR)=159.363 E(VDW )=630.373 E(ELEC)=-15107.473 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=44.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=610.476 E(kin)=60.086 temperature=4.185 | | Etotal =605.224 grad(E)=0.795 E(BOND)=96.589 E(ANGL)=56.042 | | E(DIHE)=133.167 E(IMPR)=14.574 E(VDW )=106.865 E(ELEC)=490.563 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=9.777 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 491618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1999.656 E(kin)=7130.169 temperature=496.584 | | Etotal =-9129.825 grad(E)=34.920 E(BOND)=2202.846 E(ANGL)=1974.169 | | E(DIHE)=1544.950 E(IMPR)=171.665 E(VDW )=675.171 E(ELEC)=-15759.596 | | E(HARM)=0.000 E(CDIH)=13.670 E(NCS )=0.000 E(NOE )=47.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1951.126 E(kin)=7202.228 temperature=501.602 | | Etotal =-9153.354 grad(E)=34.371 E(BOND)=2177.364 E(ANGL)=2030.213 | | E(DIHE)=1533.980 E(IMPR)=169.336 E(VDW )=683.852 E(ELEC)=-15810.717 | | E(HARM)=0.000 E(CDIH)=14.776 E(NCS )=0.000 E(NOE )=47.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.534 E(kin)=47.370 temperature=3.299 | | Etotal =66.719 grad(E)=0.295 E(BOND)=48.766 E(ANGL)=36.360 | | E(DIHE)=19.484 E(IMPR)=4.510 E(VDW )=17.871 E(ELEC)=36.770 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=4.878 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1189.273 E(kin)=7213.570 temperature=502.392 | | Etotal =-8402.843 grad(E)=35.302 E(BOND)=2275.642 E(ANGL)=2011.875 | | E(DIHE)=1658.781 E(IMPR)=160.788 E(VDW )=638.013 E(ELEC)=-15207.936 | | E(HARM)=0.000 E(CDIH)=15.019 E(NCS )=0.000 E(NOE )=44.975 | | 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 350 steps ----------------------- | E(kin)+E(total)=645.608 E(kin)=58.622 temperature=4.083 | | Etotal =639.126 grad(E)=0.836 E(BOND)=99.731 E(ANGL)=54.193 | | E(DIHE)=133.604 E(IMPR)=14.041 E(VDW )=100.919 E(ELEC)=516.743 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=9.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2011.579 E(kin)=7220.108 temperature=502.847 | | Etotal =-9231.687 grad(E)=34.676 E(BOND)=2147.522 E(ANGL)=1989.153 | | E(DIHE)=1522.829 E(IMPR)=171.741 E(VDW )=621.145 E(ELEC)=-15741.175 | | E(HARM)=0.000 E(CDIH)=18.261 E(NCS )=0.000 E(NOE )=38.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2014.412 E(kin)=7182.351 temperature=500.218 | | Etotal =-9196.763 grad(E)=34.319 E(BOND)=2164.113 E(ANGL)=1986.406 | | E(DIHE)=1541.230 E(IMPR)=174.386 E(VDW )=686.672 E(ELEC)=-15802.653 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=39.105 | | 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)=18.729 E(kin)=44.389 temperature=3.092 | | Etotal =46.813 grad(E)=0.320 E(BOND)=37.385 E(ANGL)=33.102 | | E(DIHE)=7.937 E(IMPR)=2.116 E(VDW )=29.751 E(ELEC)=32.583 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=2.907 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1292.416 E(kin)=7209.667 temperature=502.120 | | Etotal =-8502.083 grad(E)=35.180 E(BOND)=2261.701 E(ANGL)=2008.691 | | E(DIHE)=1644.087 E(IMPR)=162.488 E(VDW )=644.095 E(ELEC)=-15282.276 | | E(HARM)=0.000 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=44.241 | | 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 400 steps ----------------------- | E(kin)+E(total)=662.737 E(kin)=57.964 temperature=4.037 | | Etotal =653.174 grad(E)=0.854 E(BOND)=101.184 E(ANGL)=52.704 | | E(DIHE)=130.913 E(IMPR)=13.903 E(VDW )=96.339 E(ELEC)=521.980 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=8.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2093.210 E(kin)=7142.579 temperature=497.448 | | Etotal =-9235.789 grad(E)=34.392 E(BOND)=2162.697 E(ANGL)=2012.271 | | E(DIHE)=1554.247 E(IMPR)=172.953 E(VDW )=657.151 E(ELEC)=-15858.392 | | E(HARM)=0.000 E(CDIH)=13.808 E(NCS )=0.000 E(NOE )=49.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.684 E(kin)=7185.847 temperature=500.461 | | Etotal =-9297.531 grad(E)=34.237 E(BOND)=2161.530 E(ANGL)=1990.379 | | E(DIHE)=1532.911 E(IMPR)=174.947 E(VDW )=638.780 E(ELEC)=-15847.015 | | E(HARM)=0.000 E(CDIH)=13.070 E(NCS )=0.000 E(NOE )=37.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.246 E(kin)=39.849 temperature=2.775 | | Etotal =36.073 grad(E)=0.175 E(BOND)=27.579 E(ANGL)=26.282 | | E(DIHE)=11.167 E(IMPR)=9.397 E(VDW )=31.225 E(ELEC)=39.101 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=4.922 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1383.446 E(kin)=7207.021 temperature=501.936 | | Etotal =-8590.466 grad(E)=35.075 E(BOND)=2250.571 E(ANGL)=2006.656 | | E(DIHE)=1631.734 E(IMPR)=163.872 E(VDW )=643.505 E(ELEC)=-15345.025 | | E(HARM)=0.000 E(CDIH)=14.687 E(NCS )=0.000 E(NOE )=43.533 | | 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 450 steps ----------------------- | E(kin)+E(total)=675.869 E(kin)=56.736 temperature=3.951 | | Etotal =664.732 grad(E)=0.860 E(BOND)=100.877 E(ANGL)=50.783 | | E(DIHE)=128.330 E(IMPR)=14.034 E(VDW )=91.439 E(ELEC)=523.315 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=8.856 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2133.770 E(kin)=7214.687 temperature=502.470 | | Etotal =-9348.457 grad(E)=34.173 E(BOND)=2164.539 E(ANGL)=1951.714 | | E(DIHE)=1524.832 E(IMPR)=177.337 E(VDW )=692.703 E(ELEC)=-15908.588 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=32.813 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2095.861 E(kin)=7185.940 temperature=500.468 | | Etotal =-9281.801 grad(E)=34.295 E(BOND)=2160.807 E(ANGL)=2015.113 | | E(DIHE)=1540.263 E(IMPR)=183.382 E(VDW )=683.537 E(ELEC)=-15915.782 | | E(HARM)=0.000 E(CDIH)=15.205 E(NCS )=0.000 E(NOE )=35.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.093 E(kin)=37.911 temperature=2.640 | | Etotal =46.537 grad(E)=0.167 E(BOND)=40.642 E(ANGL)=34.103 | | E(DIHE)=9.162 E(IMPR)=4.306 E(VDW )=27.358 E(ELEC)=32.021 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=5.817 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1454.687 E(kin)=7204.913 temperature=501.789 | | Etotal =-8659.600 grad(E)=34.997 E(BOND)=2241.595 E(ANGL)=2007.502 | | E(DIHE)=1622.587 E(IMPR)=165.823 E(VDW )=647.508 E(ELEC)=-15402.100 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=42.747 | | 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 500 steps ----------------------- | E(kin)+E(total)=675.930 E(kin)=55.505 temperature=3.866 | | Etotal =664.013 grad(E)=0.851 E(BOND)=100.244 E(ANGL)=49.435 | | E(DIHE)=124.832 E(IMPR)=14.607 E(VDW )=88.000 E(ELEC)=525.256 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=8.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2084.562 E(kin)=7241.944 temperature=504.368 | | Etotal =-9326.505 grad(E)=33.824 E(BOND)=2128.155 E(ANGL)=1972.244 | | E(DIHE)=1533.403 E(IMPR)=180.081 E(VDW )=674.620 E(ELEC)=-15867.743 | | E(HARM)=0.000 E(CDIH)=21.495 E(NCS )=0.000 E(NOE )=31.241 | | 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)=-2078.645 E(kin)=7172.760 temperature=499.550 | | Etotal =-9251.405 grad(E)=34.343 E(BOND)=2164.946 E(ANGL)=1995.845 | | E(DIHE)=1542.257 E(IMPR)=178.491 E(VDW )=657.061 E(ELEC)=-15839.361 | | E(HARM)=0.000 E(CDIH)=15.328 E(NCS )=0.000 E(NOE )=34.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.432 E(kin)=39.453 temperature=2.748 | | Etotal =44.243 grad(E)=0.223 E(BOND)=34.404 E(ANGL)=33.308 | | E(DIHE)=6.045 E(IMPR)=4.018 E(VDW )=27.402 E(ELEC)=49.174 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=3.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1511.410 E(kin)=7201.990 temperature=501.586 | | Etotal =-8713.400 grad(E)=34.937 E(BOND)=2234.627 E(ANGL)=2006.442 | | E(DIHE)=1615.284 E(IMPR)=166.975 E(VDW )=648.377 E(ELEC)=-15441.851 | | E(HARM)=0.000 E(CDIH)=14.792 E(NCS )=0.000 E(NOE )=41.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=669.047 E(kin)=55.025 temperature=3.832 | | Etotal =655.708 grad(E)=0.835 E(BOND)=98.633 E(ANGL)=48.309 | | E(DIHE)=121.256 E(IMPR)=14.446 E(VDW )=84.355 E(ELEC)=516.560 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=8.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2136.818 E(kin)=7184.667 temperature=500.379 | | Etotal =-9321.486 grad(E)=34.227 E(BOND)=2161.412 E(ANGL)=1998.105 | | E(DIHE)=1529.518 E(IMPR)=167.062 E(VDW )=513.633 E(ELEC)=-15759.950 | | E(HARM)=0.000 E(CDIH)=22.982 E(NCS )=0.000 E(NOE )=45.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.530 E(kin)=7186.281 temperature=500.491 | | Etotal =-9305.811 grad(E)=34.317 E(BOND)=2161.031 E(ANGL)=1989.875 | | E(DIHE)=1538.872 E(IMPR)=165.310 E(VDW )=543.500 E(ELEC)=-15754.641 | | E(HARM)=0.000 E(CDIH)=16.558 E(NCS )=0.000 E(NOE )=33.685 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.841 E(kin)=46.398 temperature=3.231 | | Etotal =52.294 grad(E)=0.478 E(BOND)=45.515 E(ANGL)=40.757 | | E(DIHE)=15.803 E(IMPR)=6.274 E(VDW )=60.774 E(ELEC)=74.010 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1562.087 E(kin)=7200.681 temperature=501.494 | | Etotal =-8762.768 grad(E)=34.886 E(BOND)=2228.494 E(ANGL)=2005.062 | | E(DIHE)=1608.917 E(IMPR)=166.836 E(VDW )=639.637 E(ELEC)=-15467.917 | | E(HARM)=0.000 E(CDIH)=14.939 E(NCS )=0.000 E(NOE )=41.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=662.277 E(kin)=54.531 temperature=3.798 | | Etotal =648.969 grad(E)=0.829 E(BOND)=97.489 E(ANGL)=47.944 | | E(DIHE)=118.087 E(IMPR)=13.957 E(VDW )=87.583 E(ELEC)=502.522 | | E(HARM)=0.000 E(CDIH)=4.769 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 540665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2355.373 E(kin)=7173.965 temperature=499.634 | | Etotal =-9529.338 grad(E)=33.900 E(BOND)=2157.576 E(ANGL)=1876.277 | | E(DIHE)=1522.679 E(IMPR)=165.489 E(VDW )=611.403 E(ELEC)=-15925.208 | | E(HARM)=0.000 E(CDIH)=24.632 E(NCS )=0.000 E(NOE )=37.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2262.545 E(kin)=7205.289 temperature=501.815 | | Etotal =-9467.833 grad(E)=34.105 E(BOND)=2144.665 E(ANGL)=1943.729 | | E(DIHE)=1525.671 E(IMPR)=167.067 E(VDW )=493.965 E(ELEC)=-15802.065 | | E(HARM)=0.000 E(CDIH)=18.139 E(NCS )=0.000 E(NOE )=40.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.923 E(kin)=40.900 temperature=2.849 | | Etotal =75.317 grad(E)=0.287 E(BOND)=39.856 E(ANGL)=35.421 | | E(DIHE)=10.217 E(IMPR)=2.977 E(VDW )=40.279 E(ELEC)=55.463 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=7.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1615.968 E(kin)=7201.035 temperature=501.519 | | Etotal =-8817.004 grad(E)=34.826 E(BOND)=2222.045 E(ANGL)=2000.344 | | E(DIHE)=1602.513 E(IMPR)=166.854 E(VDW )=628.431 E(ELEC)=-15493.621 | | E(HARM)=0.000 E(CDIH)=15.186 E(NCS )=0.000 E(NOE )=41.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=663.415 E(kin)=53.620 temperature=3.734 | | Etotal =651.535 grad(E)=0.827 E(BOND)=96.924 E(ANGL)=49.854 | | E(DIHE)=115.638 E(IMPR)=13.435 E(VDW )=93.340 E(ELEC)=491.190 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=8.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2284.769 E(kin)=7136.562 temperature=497.029 | | Etotal =-9421.331 grad(E)=34.433 E(BOND)=2179.717 E(ANGL)=2044.836 | | E(DIHE)=1511.606 E(IMPR)=169.335 E(VDW )=562.318 E(ELEC)=-15945.642 | | E(HARM)=0.000 E(CDIH)=16.220 E(NCS )=0.000 E(NOE )=40.278 | | 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)=-2287.561 E(kin)=7171.495 temperature=499.462 | | Etotal =-9459.056 grad(E)=33.983 E(BOND)=2145.335 E(ANGL)=1990.241 | | E(DIHE)=1517.298 E(IMPR)=170.371 E(VDW )=596.421 E(ELEC)=-15932.119 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=36.922 | | 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)=35.324 E(kin)=32.598 temperature=2.270 | | Etotal =41.310 grad(E)=0.224 E(BOND)=32.159 E(ANGL)=43.400 | | E(DIHE)=7.673 E(IMPR)=3.868 E(VDW )=16.544 E(ELEC)=32.724 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=3.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1663.939 E(kin)=7198.925 temperature=501.372 | | Etotal =-8862.864 grad(E)=34.765 E(BOND)=2216.566 E(ANGL)=1999.622 | | E(DIHE)=1596.426 E(IMPR)=167.105 E(VDW )=626.145 E(ELEC)=-15524.942 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=40.936 | | 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 700 steps ----------------------- | E(kin)+E(total)=662.334 E(kin)=52.948 temperature=3.688 | | Etotal =649.339 grad(E)=0.828 E(BOND)=95.851 E(ANGL)=49.489 | | E(DIHE)=113.590 E(IMPR)=13.019 E(VDW )=90.430 E(ELEC)=486.687 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=8.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2312.505 E(kin)=7173.536 temperature=499.604 | | Etotal =-9486.041 grad(E)=33.990 E(BOND)=2110.723 E(ANGL)=2003.608 | | E(DIHE)=1511.276 E(IMPR)=191.838 E(VDW )=634.545 E(ELEC)=-15999.325 | | E(HARM)=0.000 E(CDIH)=21.364 E(NCS )=0.000 E(NOE )=39.930 | | 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)=-2318.925 E(kin)=7182.911 temperature=500.257 | | Etotal =-9501.837 grad(E)=33.980 E(BOND)=2137.394 E(ANGL)=1989.118 | | E(DIHE)=1501.765 E(IMPR)=181.961 E(VDW )=566.442 E(ELEC)=-15938.837 | | E(HARM)=0.000 E(CDIH)=18.705 E(NCS )=0.000 E(NOE )=41.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.668 E(kin)=39.046 temperature=2.719 | | Etotal =41.372 grad(E)=0.359 E(BOND)=39.510 E(ANGL)=26.395 | | E(DIHE)=8.262 E(IMPR)=5.421 E(VDW )=30.605 E(ELEC)=45.819 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=2.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1707.605 E(kin)=7197.858 temperature=501.298 | | Etotal =-8905.463 grad(E)=34.713 E(BOND)=2211.288 E(ANGL)=1998.922 | | E(DIHE)=1590.116 E(IMPR)=168.095 E(VDW )=622.165 E(ELEC)=-15552.535 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=40.981 | | 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 750 steps ----------------------- | E(kin)+E(total)=660.419 E(kin)=52.290 temperature=3.642 | | Etotal =647.341 grad(E)=0.829 E(BOND)=95.231 E(ANGL)=48.366 | | E(DIHE)=112.271 E(IMPR)=13.187 E(VDW )=88.975 E(ELEC)=481.531 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=8.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2341.708 E(kin)=7149.948 temperature=497.961 | | Etotal =-9491.656 grad(E)=34.076 E(BOND)=2161.389 E(ANGL)=1998.816 | | E(DIHE)=1501.598 E(IMPR)=169.698 E(VDW )=654.641 E(ELEC)=-16031.782 | | E(HARM)=0.000 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=44.916 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2315.351 E(kin)=7182.629 temperature=500.237 | | Etotal =-9497.979 grad(E)=33.971 E(BOND)=2134.128 E(ANGL)=2000.730 | | E(DIHE)=1499.104 E(IMPR)=179.023 E(VDW )=595.762 E(ELEC)=-15960.303 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=40.483 | | 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)=16.345 E(kin)=31.942 temperature=2.225 | | Etotal =34.943 grad(E)=0.203 E(BOND)=31.072 E(ANGL)=37.507 | | E(DIHE)=12.642 E(IMPR)=7.045 E(VDW )=62.359 E(ELEC)=43.168 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1745.589 E(kin)=7196.906 temperature=501.231 | | Etotal =-8942.495 grad(E)=34.667 E(BOND)=2206.465 E(ANGL)=1999.035 | | E(DIHE)=1584.427 E(IMPR)=168.778 E(VDW )=620.515 E(ELEC)=-15578.021 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=40.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=656.165 E(kin)=51.387 temperature=3.579 | | Etotal =643.045 grad(E)=0.824 E(BOND)=94.400 E(ANGL)=47.761 | | E(DIHE)=110.960 E(IMPR)=13.158 E(VDW )=87.782 E(ELEC)=476.696 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=8.250 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2508.764 E(kin)=7189.570 temperature=500.720 | | Etotal =-9698.334 grad(E)=33.732 E(BOND)=2150.936 E(ANGL)=2006.490 | | E(DIHE)=1493.962 E(IMPR)=171.686 E(VDW )=585.346 E(ELEC)=-16158.435 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=37.930 | | 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)=-2355.000 E(kin)=7200.667 temperature=501.493 | | Etotal =-9555.667 grad(E)=33.843 E(BOND)=2123.998 E(ANGL)=2019.802 | | E(DIHE)=1501.252 E(IMPR)=174.101 E(VDW )=604.314 E(ELEC)=-16029.465 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=37.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.021 E(kin)=48.525 temperature=3.380 | | Etotal =97.967 grad(E)=0.219 E(BOND)=31.960 E(ANGL)=37.682 | | E(DIHE)=5.647 E(IMPR)=4.018 E(VDW )=17.771 E(ELEC)=64.226 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1781.437 E(kin)=7197.127 temperature=501.247 | | Etotal =-8978.564 grad(E)=34.618 E(BOND)=2201.614 E(ANGL)=2000.257 | | E(DIHE)=1579.535 E(IMPR)=169.091 E(VDW )=619.562 E(ELEC)=-15604.576 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=40.729 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=652.744 E(kin)=51.231 temperature=3.568 | | Etotal =640.752 grad(E)=0.825 E(BOND)=93.935 E(ANGL)=47.480 | | E(DIHE)=109.421 E(IMPR)=12.863 E(VDW )=85.355 E(ELEC)=474.761 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=8.257 | | 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 570775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2434.082 E(kin)=7201.800 temperature=501.572 | | Etotal =-9635.882 grad(E)=33.945 E(BOND)=2125.003 E(ANGL)=2018.235 | | E(DIHE)=1494.806 E(IMPR)=160.685 E(VDW )=609.605 E(ELEC)=-16099.804 | | E(HARM)=0.000 E(CDIH)=18.208 E(NCS )=0.000 E(NOE )=37.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.574 E(kin)=7170.614 temperature=499.400 | | Etotal =-9639.188 grad(E)=33.766 E(BOND)=2107.616 E(ANGL)=2004.645 | | E(DIHE)=1491.545 E(IMPR)=166.778 E(VDW )=582.837 E(ELEC)=-16045.124 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=38.610 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.130 E(kin)=23.093 temperature=1.608 | | Etotal =36.900 grad(E)=0.140 E(BOND)=28.527 E(ANGL)=39.907 | | E(DIHE)=6.275 E(IMPR)=3.877 E(VDW )=18.033 E(ELEC)=52.267 | | E(HARM)=0.000 E(CDIH)=3.423 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 900 steps ----------------------------- | E(kin)+E(total)=-1819.611 E(kin)=7195.654 temperature=501.144 | | Etotal =-9015.265 grad(E)=34.571 E(BOND)=2196.392 E(ANGL)=2000.500 | | E(DIHE)=1574.646 E(IMPR)=168.963 E(VDW )=617.521 E(ELEC)=-15629.051 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=40.611 | | 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 900 steps ----------------------- | E(kin)+E(total)=653.635 E(kin)=50.451 temperature=3.514 | | Etotal =640.881 grad(E)=0.825 E(BOND)=94.034 E(ANGL)=47.102 | | E(DIHE)=108.241 E(IMPR)=12.545 E(VDW )=83.484 E(ELEC)=472.452 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=8.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2366.177 E(kin)=7177.802 temperature=499.901 | | Etotal =-9543.979 grad(E)=33.734 E(BOND)=2135.103 E(ANGL)=1984.184 | | E(DIHE)=1490.925 E(IMPR)=148.704 E(VDW )=550.604 E(ELEC)=-15886.104 | | E(HARM)=0.000 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=23.061 | | 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)=-2393.133 E(kin)=7169.656 temperature=499.334 | | Etotal =-9562.789 grad(E)=33.863 E(BOND)=2121.733 E(ANGL)=2019.670 | | E(DIHE)=1505.986 E(IMPR)=158.243 E(VDW )=509.306 E(ELEC)=-15935.122 | | E(HARM)=0.000 E(CDIH)=17.479 E(NCS )=0.000 E(NOE )=39.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.869 E(kin)=32.628 temperature=2.272 | | Etotal =42.503 grad(E)=0.250 E(BOND)=26.167 E(ANGL)=23.883 | | E(DIHE)=12.898 E(IMPR)=6.729 E(VDW )=27.817 E(ELEC)=50.080 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=7.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1849.797 E(kin)=7194.286 temperature=501.049 | | Etotal =-9044.082 grad(E)=34.534 E(BOND)=2192.463 E(ANGL)=2001.509 | | E(DIHE)=1571.033 E(IMPR)=168.399 E(VDW )=611.826 E(ELEC)=-15645.160 | | E(HARM)=0.000 E(CDIH)=15.274 E(NCS )=0.000 E(NOE )=40.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=649.005 E(kin)=50.011 temperature=3.483 | | Etotal =635.731 grad(E)=0.821 E(BOND)=93.225 E(ANGL)=46.370 | | E(DIHE)=106.505 E(IMPR)=12.538 E(VDW )=85.014 E(ELEC)=465.044 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=8.073 | | 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 576931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2549.298 E(kin)=7214.894 temperature=502.484 | | Etotal =-9764.192 grad(E)=33.364 E(BOND)=2069.434 E(ANGL)=1937.385 | | E(DIHE)=1467.107 E(IMPR)=158.278 E(VDW )=514.120 E(ELEC)=-15968.447 | | E(HARM)=0.000 E(CDIH)=22.009 E(NCS )=0.000 E(NOE )=35.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2442.477 E(kin)=7202.133 temperature=501.596 | | Etotal =-9644.610 grad(E)=33.813 E(BOND)=2114.839 E(ANGL)=1993.229 | | E(DIHE)=1475.167 E(IMPR)=160.489 E(VDW )=497.535 E(ELEC)=-15938.304 | | E(HARM)=0.000 E(CDIH)=17.831 E(NCS )=0.000 E(NOE )=34.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.503 E(kin)=39.164 temperature=2.728 | | Etotal =75.101 grad(E)=0.303 E(BOND)=33.880 E(ANGL)=32.853 | | E(DIHE)=10.055 E(IMPR)=9.921 E(VDW )=33.508 E(ELEC)=60.021 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1879.431 E(kin)=7194.678 temperature=501.076 | | Etotal =-9074.109 grad(E)=34.498 E(BOND)=2188.581 E(ANGL)=2001.095 | | E(DIHE)=1566.239 E(IMPR)=168.003 E(VDW )=606.111 E(ELEC)=-15659.817 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=40.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=645.772 E(kin)=49.555 temperature=3.451 | | Etotal =633.528 grad(E)=0.818 E(BOND)=92.736 E(ANGL)=45.825 | | E(DIHE)=105.914 E(IMPR)=12.540 E(VDW )=86.848 E(ELEC)=457.946 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=8.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2435.815 E(kin)=7191.075 temperature=500.825 | | Etotal =-9626.890 grad(E)=33.931 E(BOND)=2094.460 E(ANGL)=2008.451 | | E(DIHE)=1488.959 E(IMPR)=151.213 E(VDW )=501.346 E(ELEC)=-15932.806 | | E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=50.982 | | 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)=-2471.499 E(kin)=7165.671 temperature=499.056 | | Etotal =-9637.170 grad(E)=33.842 E(BOND)=2125.753 E(ANGL)=1980.031 | | E(DIHE)=1477.153 E(IMPR)=155.630 E(VDW )=541.952 E(ELEC)=-15971.123 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=38.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.651 E(kin)=33.478 temperature=2.332 | | Etotal =31.633 grad(E)=0.198 E(BOND)=27.727 E(ANGL)=22.541 | | E(DIHE)=9.361 E(IMPR)=5.580 E(VDW )=15.665 E(ELEC)=36.264 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1907.624 E(kin)=7193.297 temperature=500.980 | | Etotal =-9100.921 grad(E)=34.466 E(BOND)=2185.590 E(ANGL)=2000.092 | | E(DIHE)=1561.997 E(IMPR)=167.414 E(VDW )=603.056 E(ELEC)=-15674.641 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=40.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=642.722 E(kin)=49.298 temperature=3.433 | | Etotal =629.819 grad(E)=0.812 E(BOND)=91.685 E(ANGL)=45.213 | | E(DIHE)=105.108 E(IMPR)=12.577 E(VDW )=85.918 E(ELEC)=451.870 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=7.988 | | 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 579164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2518.938 E(kin)=7181.813 temperature=500.180 | | Etotal =-9700.751 grad(E)=33.910 E(BOND)=2098.616 E(ANGL)=1919.404 | | E(DIHE)=1500.426 E(IMPR)=152.002 E(VDW )=543.350 E(ELEC)=-15966.414 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=36.893 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.106 E(kin)=7189.816 temperature=500.738 | | Etotal =-9688.923 grad(E)=33.845 E(BOND)=2126.307 E(ANGL)=1960.291 | | E(DIHE)=1500.178 E(IMPR)=158.304 E(VDW )=560.102 E(ELEC)=-16046.062 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=40.105 | | 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)=20.599 E(kin)=35.654 temperature=2.483 | | Etotal =31.793 grad(E)=0.139 E(BOND)=29.449 E(ANGL)=30.751 | | E(DIHE)=7.626 E(IMPR)=6.162 E(VDW )=32.572 E(ELEC)=51.824 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=5.331 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1934.510 E(kin)=7193.139 temperature=500.969 | | Etotal =-9127.648 grad(E)=34.438 E(BOND)=2182.895 E(ANGL)=1998.283 | | E(DIHE)=1559.187 E(IMPR)=167.000 E(VDW )=601.104 E(ELEC)=-15691.524 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=40.203 | | 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 1100 steps ----------------------- | E(kin)+E(total)=639.933 E(kin)=48.766 temperature=3.396 | | Etotal =627.446 grad(E)=0.804 E(BOND)=90.642 E(ANGL)=45.420 | | E(DIHE)=103.508 E(IMPR)=12.503 E(VDW )=84.703 E(ELEC)=448.344 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=7.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2442.387 E(kin)=7128.107 temperature=496.440 | | Etotal =-9570.495 grad(E)=34.153 E(BOND)=2136.851 E(ANGL)=2007.282 | | E(DIHE)=1494.333 E(IMPR)=163.607 E(VDW )=423.762 E(ELEC)=-15858.947 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=46.992 | | 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)=-2473.168 E(kin)=7168.187 temperature=499.231 | | Etotal =-9641.354 grad(E)=33.952 E(BOND)=2122.806 E(ANGL)=1977.670 | | E(DIHE)=1487.776 E(IMPR)=159.209 E(VDW )=485.527 E(ELEC)=-15922.414 | | E(HARM)=0.000 E(CDIH)=13.915 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.152 E(kin)=36.395 temperature=2.535 | | Etotal =39.051 grad(E)=0.196 E(BOND)=25.004 E(ANGL)=37.294 | | E(DIHE)=5.687 E(IMPR)=4.024 E(VDW )=30.930 E(ELEC)=36.122 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=9.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1957.930 E(kin)=7192.054 temperature=500.894 | | Etotal =-9149.983 grad(E)=34.417 E(BOND)=2180.282 E(ANGL)=1997.387 | | E(DIHE)=1556.082 E(IMPR)=166.661 E(VDW )=596.079 E(ELEC)=-15701.563 | | E(HARM)=0.000 E(CDIH)=15.148 E(NCS )=0.000 E(NOE )=39.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=635.453 E(kin)=48.561 temperature=3.382 | | Etotal =622.585 grad(E)=0.794 E(BOND)=89.644 E(ANGL)=45.293 | | E(DIHE)=102.282 E(IMPR)=12.359 E(VDW )=86.370 E(ELEC)=441.074 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=8.038 | | 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 576653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2449.741 E(kin)=7218.973 temperature=502.768 | | Etotal =-9668.714 grad(E)=33.451 E(BOND)=2089.396 E(ANGL)=1993.918 | | E(DIHE)=1494.162 E(IMPR)=175.123 E(VDW )=506.817 E(ELEC)=-15979.352 | | E(HARM)=0.000 E(CDIH)=13.813 E(NCS )=0.000 E(NOE )=37.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.129 E(kin)=7180.383 temperature=500.081 | | Etotal =-9621.512 grad(E)=34.075 E(BOND)=2138.233 E(ANGL)=1990.602 | | E(DIHE)=1491.983 E(IMPR)=165.326 E(VDW )=451.017 E(ELEC)=-15908.010 | | E(HARM)=0.000 E(CDIH)=12.532 E(NCS )=0.000 E(NOE )=36.806 | | 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)=22.582 E(kin)=38.376 temperature=2.673 | | Etotal =41.615 grad(E)=0.217 E(BOND)=26.551 E(ANGL)=30.211 | | E(DIHE)=6.275 E(IMPR)=7.919 E(VDW )=50.166 E(ELEC)=81.976 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1978.063 E(kin)=7191.567 temperature=500.860 | | Etotal =-9169.630 grad(E)=34.403 E(BOND)=2178.530 E(ANGL)=1997.104 | | E(DIHE)=1553.412 E(IMPR)=166.606 E(VDW )=590.034 E(ELEC)=-15710.165 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=39.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=629.540 E(kin)=48.236 temperature=3.359 | | Etotal =616.776 grad(E)=0.781 E(BOND)=88.324 E(ANGL)=44.787 | | E(DIHE)=100.952 E(IMPR)=12.209 E(VDW )=89.967 E(ELEC)=434.077 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2466.074 E(kin)=7157.644 temperature=498.497 | | Etotal =-9623.718 grad(E)=34.384 E(BOND)=2178.986 E(ANGL)=1971.528 | | E(DIHE)=1462.627 E(IMPR)=166.638 E(VDW )=455.168 E(ELEC)=-15903.905 | | E(HARM)=0.000 E(CDIH)=14.789 E(NCS )=0.000 E(NOE )=30.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.234 E(kin)=7182.983 temperature=500.262 | | Etotal =-9609.217 grad(E)=34.098 E(BOND)=2145.035 E(ANGL)=1972.140 | | E(DIHE)=1466.343 E(IMPR)=171.125 E(VDW )=465.185 E(ELEC)=-15876.767 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=33.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.986 E(kin)=42.437 temperature=2.956 | | Etotal =46.751 grad(E)=0.341 E(BOND)=32.779 E(ANGL)=28.991 | | E(DIHE)=13.682 E(IMPR)=4.566 E(VDW )=19.924 E(ELEC)=46.794 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1995.990 E(kin)=7191.224 temperature=500.836 | | Etotal =-9187.214 grad(E)=34.391 E(BOND)=2177.190 E(ANGL)=1996.106 | | E(DIHE)=1549.929 E(IMPR)=166.786 E(VDW )=585.040 E(ELEC)=-15716.829 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=39.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=623.049 E(kin)=48.047 temperature=3.346 | | Etotal =610.494 grad(E)=0.771 E(BOND)=87.036 E(ANGL)=44.533 | | E(DIHE)=100.411 E(IMPR)=12.030 E(VDW )=91.568 E(ELEC)=426.660 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=7.888 | | 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 572709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2439.527 E(kin)=7161.279 temperature=498.750 | | Etotal =-9600.805 grad(E)=34.524 E(BOND)=2134.686 E(ANGL)=1947.566 | | E(DIHE)=1483.997 E(IMPR)=153.035 E(VDW )=514.084 E(ELEC)=-15876.733 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=34.763 | | 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)=-2483.892 E(kin)=7175.947 temperature=499.772 | | Etotal =-9659.840 grad(E)=34.074 E(BOND)=2142.352 E(ANGL)=1942.476 | | E(DIHE)=1473.205 E(IMPR)=157.567 E(VDW )=422.763 E(ELEC)=-15848.867 | | E(HARM)=0.000 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=36.764 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.508 E(kin)=42.403 temperature=2.953 | | Etotal =53.777 grad(E)=0.319 E(BOND)=31.080 E(ANGL)=28.972 | | E(DIHE)=11.122 E(IMPR)=4.835 E(VDW )=35.797 E(ELEC)=58.025 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=6.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2014.755 E(kin)=7190.636 temperature=500.795 | | Etotal =-9205.392 grad(E)=34.378 E(BOND)=2175.851 E(ANGL)=1994.043 | | E(DIHE)=1546.978 E(IMPR)=166.432 E(VDW )=578.799 E(ELEC)=-15721.907 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=39.441 | | 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 1300 steps ----------------------- | E(kin)+E(total)=618.146 E(kin)=47.932 temperature=3.338 | | Etotal =605.591 grad(E)=0.761 E(BOND)=85.825 E(ANGL)=45.228 | | E(DIHE)=99.584 E(IMPR)=11.967 E(VDW )=95.317 E(ELEC)=419.299 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=7.858 | | 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 570499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2354.179 E(kin)=7222.172 temperature=502.991 | | Etotal =-9576.351 grad(E)=34.217 E(BOND)=2151.565 E(ANGL)=1987.007 | | E(DIHE)=1462.033 E(IMPR)=176.101 E(VDW )=460.008 E(ELEC)=-15852.313 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=30.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2423.084 E(kin)=7169.886 temperature=499.350 | | Etotal =-9592.969 grad(E)=34.175 E(BOND)=2152.235 E(ANGL)=1966.596 | | E(DIHE)=1480.407 E(IMPR)=165.069 E(VDW )=464.929 E(ELEC)=-15873.099 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=38.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.056 E(kin)=41.767 temperature=2.909 | | Etotal =58.956 grad(E)=0.234 E(BOND)=30.826 E(ANGL)=41.795 | | E(DIHE)=10.931 E(IMPR)=12.387 E(VDW )=22.036 E(ELEC)=25.466 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=3.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2029.879 E(kin)=7189.868 temperature=500.741 | | Etotal =-9219.747 grad(E)=34.371 E(BOND)=2174.976 E(ANGL)=1993.026 | | E(DIHE)=1544.512 E(IMPR)=166.381 E(VDW )=574.581 E(ELEC)=-15727.507 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=39.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=611.524 E(kin)=47.879 temperature=3.335 | | Etotal =598.869 grad(E)=0.749 E(BOND)=84.547 E(ANGL)=45.402 | | E(DIHE)=98.550 E(IMPR)=11.985 E(VDW )=96.069 E(ELEC)=412.480 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=7.745 | | 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 569116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2282.860 E(kin)=7264.182 temperature=505.917 | | Etotal =-9547.042 grad(E)=33.864 E(BOND)=2158.631 E(ANGL)=1967.057 | | E(DIHE)=1468.103 E(IMPR)=167.453 E(VDW )=350.255 E(ELEC)=-15704.629 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=34.106 | | 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)=-2319.034 E(kin)=7171.167 temperature=499.439 | | Etotal =-9490.202 grad(E)=34.264 E(BOND)=2153.824 E(ANGL)=1965.982 | | E(DIHE)=1472.116 E(IMPR)=164.402 E(VDW )=413.531 E(ELEC)=-15710.679 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=38.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.190 E(kin)=41.236 temperature=2.872 | | Etotal =57.581 grad(E)=0.258 E(BOND)=34.421 E(ANGL)=29.650 | | E(DIHE)=6.754 E(IMPR)=4.656 E(VDW )=49.224 E(ELEC)=86.014 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=7.426 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2040.206 E(kin)=7189.200 temperature=500.695 | | Etotal =-9229.406 grad(E)=34.367 E(BOND)=2174.220 E(ANGL)=1992.061 | | E(DIHE)=1541.927 E(IMPR)=166.311 E(VDW )=568.830 E(ELEC)=-15726.906 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=39.403 | | 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 1400 steps ----------------------- | E(kin)+E(total)=602.958 E(kin)=47.784 temperature=3.328 | | Etotal =590.316 grad(E)=0.737 E(BOND)=83.370 E(ANGL)=45.214 | | E(DIHE)=97.711 E(IMPR)=11.808 E(VDW )=99.396 E(ELEC)=405.385 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=7.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2277.114 E(kin)=7160.990 temperature=498.730 | | Etotal =-9438.104 grad(E)=34.278 E(BOND)=2160.412 E(ANGL)=1943.147 | | E(DIHE)=1452.032 E(IMPR)=148.242 E(VDW )=363.388 E(ELEC)=-15561.069 | | E(HARM)=0.000 E(CDIH)=25.905 E(NCS )=0.000 E(NOE )=29.839 | | 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)=-2318.638 E(kin)=7176.280 temperature=499.795 | | Etotal =-9494.918 grad(E)=34.284 E(BOND)=2157.928 E(ANGL)=1962.722 | | E(DIHE)=1468.675 E(IMPR)=157.994 E(VDW )=360.933 E(ELEC)=-15654.197 | | E(HARM)=0.000 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=34.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.359 E(kin)=41.138 temperature=2.865 | | Etotal =45.008 grad(E)=0.273 E(BOND)=34.252 E(ANGL)=33.454 | | E(DIHE)=8.473 E(IMPR)=4.646 E(VDW )=9.962 E(ELEC)=50.498 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=4.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2049.807 E(kin)=7188.754 temperature=500.664 | | Etotal =-9238.561 grad(E)=34.364 E(BOND)=2173.659 E(ANGL)=1991.049 | | E(DIHE)=1539.401 E(IMPR)=166.024 E(VDW )=561.661 E(ELEC)=-15724.399 | | E(HARM)=0.000 E(CDIH)=14.810 E(NCS )=0.000 E(NOE )=39.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=594.655 E(kin)=47.629 temperature=3.317 | | Etotal =582.128 grad(E)=0.726 E(BOND)=82.221 E(ANGL)=45.178 | | E(DIHE)=96.950 E(IMPR)=11.733 E(VDW )=104.791 E(ELEC)=398.665 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=7.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2307.909 E(kin)=7209.597 temperature=502.115 | | Etotal =-9517.506 grad(E)=34.128 E(BOND)=2159.034 E(ANGL)=1941.992 | | E(DIHE)=1480.970 E(IMPR)=154.667 E(VDW )=504.662 E(ELEC)=-15803.986 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=33.102 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2266.757 E(kin)=7184.687 temperature=500.380 | | Etotal =-9451.444 grad(E)=34.310 E(BOND)=2161.345 E(ANGL)=1986.174 | | E(DIHE)=1464.706 E(IMPR)=152.136 E(VDW )=389.652 E(ELEC)=-15654.629 | | E(HARM)=0.000 E(CDIH)=15.462 E(NCS )=0.000 E(NOE )=33.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.789 E(kin)=42.307 temperature=2.946 | | Etotal =45.798 grad(E)=0.212 E(BOND)=34.759 E(ANGL)=35.524 | | E(DIHE)=13.266 E(IMPR)=5.055 E(VDW )=42.161 E(ELEC)=80.452 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=2.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2057.038 E(kin)=7188.619 temperature=500.654 | | Etotal =-9245.657 grad(E)=34.362 E(BOND)=2173.248 E(ANGL)=1990.886 | | E(DIHE)=1536.911 E(IMPR)=165.561 E(VDW )=555.927 E(ELEC)=-15722.073 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=39.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=585.967 E(kin)=47.466 temperature=3.306 | | Etotal =573.679 grad(E)=0.715 E(BOND)=81.117 E(ANGL)=44.898 | | E(DIHE)=96.290 E(IMPR)=11.838 E(VDW )=107.832 E(ELEC)=392.440 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=7.634 | | 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 566926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2292.667 E(kin)=7229.083 temperature=503.472 | | Etotal =-9521.750 grad(E)=33.805 E(BOND)=2123.599 E(ANGL)=1881.079 | | E(DIHE)=1497.929 E(IMPR)=153.253 E(VDW )=409.432 E(ELEC)=-15642.794 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=42.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2286.456 E(kin)=7177.237 temperature=499.862 | | Etotal =-9463.694 grad(E)=34.262 E(BOND)=2157.682 E(ANGL)=1962.960 | | E(DIHE)=1485.102 E(IMPR)=153.613 E(VDW )=441.896 E(ELEC)=-15718.203 | | E(HARM)=0.000 E(CDIH)=14.801 E(NCS )=0.000 E(NOE )=38.455 | | 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)=12.671 E(kin)=29.283 temperature=2.039 | | Etotal =30.623 grad(E)=0.253 E(BOND)=25.881 E(ANGL)=37.634 | | E(DIHE)=17.582 E(IMPR)=5.013 E(VDW )=61.102 E(ELEC)=78.371 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=3.074 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2064.439 E(kin)=7188.252 temperature=500.629 | | Etotal =-9252.691 grad(E)=34.359 E(BOND)=2172.746 E(ANGL)=1989.986 | | E(DIHE)=1535.240 E(IMPR)=165.176 E(VDW )=552.249 E(ELEC)=-15721.948 | | E(HARM)=0.000 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=39.031 | | 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 1550 steps ----------------------- | E(kin)+E(total)=577.866 E(kin)=47.033 temperature=3.276 | | Etotal =565.691 grad(E)=0.705 E(BOND)=79.981 E(ANGL)=44.954 | | E(DIHE)=95.217 E(IMPR)=11.870 E(VDW )=108.531 E(ELEC)=386.315 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2109.842 E(kin)=7165.847 temperature=499.068 | | Etotal =-9275.689 grad(E)=34.731 E(BOND)=2210.627 E(ANGL)=1958.097 | | E(DIHE)=1453.789 E(IMPR)=167.736 E(VDW )=380.494 E(ELEC)=-15484.870 | | E(HARM)=0.000 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=28.044 | | 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)=-2235.809 E(kin)=7157.080 temperature=498.458 | | Etotal =-9392.889 grad(E)=34.278 E(BOND)=2156.163 E(ANGL)=1959.756 | | E(DIHE)=1461.357 E(IMPR)=162.428 E(VDW )=402.321 E(ELEC)=-15580.290 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=32.644 | | 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)=55.745 E(kin)=34.980 temperature=2.436 | | Etotal =73.965 grad(E)=0.314 E(BOND)=40.916 E(ANGL)=31.338 | | E(DIHE)=11.529 E(IMPR)=5.882 E(VDW )=29.025 E(ELEC)=94.709 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=3.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2069.794 E(kin)=7187.278 temperature=500.561 | | Etotal =-9257.072 grad(E)=34.357 E(BOND)=2172.228 E(ANGL)=1989.041 | | E(DIHE)=1532.931 E(IMPR)=165.090 E(VDW )=547.563 E(ELEC)=-15717.521 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=38.831 | | 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 1600 steps ----------------------- | E(kin)+E(total)=569.631 E(kin)=47.017 temperature=3.275 | | Etotal =557.469 grad(E)=0.697 E(BOND)=79.106 E(ANGL)=44.901 | | E(DIHE)=94.617 E(IMPR)=11.739 E(VDW )=110.081 E(ELEC)=381.397 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=7.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2217.250 E(kin)=7248.154 temperature=504.801 | | Etotal =-9465.404 grad(E)=33.887 E(BOND)=2119.435 E(ANGL)=1991.016 | | E(DIHE)=1488.105 E(IMPR)=156.057 E(VDW )=312.504 E(ELEC)=-15572.274 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=29.538 | | 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)=-2205.783 E(kin)=7192.421 temperature=500.919 | | Etotal =-9398.204 grad(E)=34.331 E(BOND)=2157.376 E(ANGL)=1971.754 | | E(DIHE)=1483.549 E(IMPR)=157.744 E(VDW )=351.786 E(ELEC)=-15567.051 | | E(HARM)=0.000 E(CDIH)=13.141 E(NCS )=0.000 E(NOE )=33.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.870 E(kin)=36.540 temperature=2.545 | | Etotal =43.048 grad(E)=0.251 E(BOND)=36.422 E(ANGL)=34.346 | | E(DIHE)=12.887 E(IMPR)=4.136 E(VDW )=20.672 E(ELEC)=39.441 | | E(HARM)=0.000 E(CDIH)=3.249 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2073.915 E(kin)=7187.433 temperature=500.572 | | Etotal =-9261.349 grad(E)=34.356 E(BOND)=2171.778 E(ANGL)=1988.517 | | E(DIHE)=1531.434 E(IMPR)=164.867 E(VDW )=541.631 E(ELEC)=-15712.962 | | E(HARM)=0.000 E(CDIH)=14.716 E(NCS )=0.000 E(NOE )=38.670 | | 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 1650 steps ----------------------- | E(kin)+E(total)=561.463 E(kin)=46.742 temperature=3.255 | | Etotal =549.541 grad(E)=0.687 E(BOND)=78.197 E(ANGL)=44.716 | | E(DIHE)=93.583 E(IMPR)=11.650 E(VDW )=113.533 E(ELEC)=376.521 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=7.508 | | 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 566635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2223.953 E(kin)=7189.992 temperature=500.750 | | Etotal =-9413.946 grad(E)=34.327 E(BOND)=2122.790 E(ANGL)=1967.169 | | E(DIHE)=1479.455 E(IMPR)=181.606 E(VDW )=472.503 E(ELEC)=-15682.720 | | E(HARM)=0.000 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=33.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.229 E(kin)=7179.386 temperature=500.011 | | Etotal =-9374.615 grad(E)=34.426 E(BOND)=2163.904 E(ANGL)=1962.653 | | E(DIHE)=1481.235 E(IMPR)=176.295 E(VDW )=395.660 E(ELEC)=-15602.266 | | E(HARM)=0.000 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=32.594 | | 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)=39.492 E(kin)=45.363 temperature=3.159 | | Etotal =57.391 grad(E)=0.293 E(BOND)=34.304 E(ANGL)=26.645 | | E(DIHE)=6.655 E(IMPR)=8.552 E(VDW )=44.857 E(ELEC)=59.037 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=3.775 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2077.483 E(kin)=7187.197 temperature=500.555 | | Etotal =-9264.680 grad(E)=34.358 E(BOND)=2171.546 E(ANGL)=1987.756 | | E(DIHE)=1529.958 E(IMPR)=165.203 E(VDW )=537.338 E(ELEC)=-15709.706 | | E(HARM)=0.000 E(CDIH)=14.733 E(NCS )=0.000 E(NOE )=38.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=553.566 E(kin)=46.722 temperature=3.254 | | Etotal =541.827 grad(E)=0.679 E(BOND)=77.274 E(ANGL)=44.505 | | E(DIHE)=92.593 E(IMPR)=11.731 E(VDW )=114.796 E(ELEC)=371.552 | | E(HARM)=0.000 E(CDIH)=4.714 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 | ------------------------------------------------------------------------------- NBONDS: found 566809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2163.836 E(kin)=7111.645 temperature=495.293 | | Etotal =-9275.481 grad(E)=34.712 E(BOND)=2149.316 E(ANGL)=2043.852 | | E(DIHE)=1484.393 E(IMPR)=180.271 E(VDW )=352.337 E(ELEC)=-15533.049 | | E(HARM)=0.000 E(CDIH)=14.919 E(NCS )=0.000 E(NOE )=32.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2242.208 E(kin)=7170.940 temperature=499.423 | | Etotal =-9413.148 grad(E)=34.374 E(BOND)=2161.111 E(ANGL)=1951.392 | | E(DIHE)=1477.727 E(IMPR)=170.219 E(VDW )=394.491 E(ELEC)=-15614.982 | | E(HARM)=0.000 E(CDIH)=12.852 E(NCS )=0.000 E(NOE )=34.041 | | 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)=31.390 E(kin)=37.947 temperature=2.643 | | Etotal =56.312 grad(E)=0.254 E(BOND)=39.625 E(ANGL)=42.201 | | E(DIHE)=8.720 E(IMPR)=7.881 E(VDW )=48.931 E(ELEC)=58.155 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2082.190 E(kin)=7186.732 temperature=500.523 | | Etotal =-9268.922 grad(E)=34.358 E(BOND)=2171.248 E(ANGL)=1986.717 | | E(DIHE)=1528.466 E(IMPR)=165.347 E(VDW )=533.256 E(ELEC)=-15706.999 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=38.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=546.316 E(kin)=46.573 temperature=3.244 | | Etotal =534.688 grad(E)=0.671 E(BOND)=76.476 E(ANGL)=44.852 | | E(DIHE)=91.687 E(IMPR)=11.668 E(VDW )=115.915 E(ELEC)=366.677 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=7.468 | | 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 566538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2107.827 E(kin)=7223.664 temperature=503.095 | | Etotal =-9331.491 grad(E)=34.414 E(BOND)=2135.187 E(ANGL)=2013.183 | | E(DIHE)=1468.682 E(IMPR)=175.679 E(VDW )=412.785 E(ELEC)=-15598.900 | | E(HARM)=0.000 E(CDIH)=22.200 E(NCS )=0.000 E(NOE )=39.694 | | 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)=-2123.882 E(kin)=7174.927 temperature=499.701 | | Etotal =-9298.809 grad(E)=34.477 E(BOND)=2172.974 E(ANGL)=1979.881 | | E(DIHE)=1485.835 E(IMPR)=166.907 E(VDW )=404.067 E(ELEC)=-15558.673 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=35.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.449 E(kin)=36.727 temperature=2.558 | | Etotal =41.759 grad(E)=0.307 E(BOND)=32.876 E(ANGL)=29.677 | | E(DIHE)=7.106 E(IMPR)=5.732 E(VDW )=18.977 E(ELEC)=29.811 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=4.817 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2083.348 E(kin)=7186.404 temperature=500.500 | | Etotal =-9269.752 grad(E)=34.362 E(BOND)=2171.296 E(ANGL)=1986.527 | | E(DIHE)=1527.281 E(IMPR)=165.390 E(VDW )=529.668 E(ELEC)=-15702.879 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=38.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=538.732 E(kin)=46.369 temperature=3.229 | | Etotal =527.278 grad(E)=0.664 E(BOND)=75.606 E(ANGL)=44.514 | | E(DIHE)=90.683 E(IMPR)=11.548 E(VDW )=116.292 E(ELEC)=362.403 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=7.425 | | 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 566375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2291.368 E(kin)=7257.671 temperature=505.463 | | Etotal =-9549.038 grad(E)=33.728 E(BOND)=2106.372 E(ANGL)=1940.500 | | E(DIHE)=1447.857 E(IMPR)=172.820 E(VDW )=430.966 E(ELEC)=-15692.988 | | E(HARM)=0.000 E(CDIH)=11.506 E(NCS )=0.000 E(NOE )=33.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2233.567 E(kin)=7201.528 temperature=501.553 | | Etotal =-9435.095 grad(E)=34.253 E(BOND)=2153.335 E(ANGL)=1992.515 | | E(DIHE)=1451.158 E(IMPR)=174.103 E(VDW )=394.004 E(ELEC)=-15646.802 | | E(HARM)=0.000 E(CDIH)=13.837 E(NCS )=0.000 E(NOE )=32.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.345 E(kin)=38.410 temperature=2.675 | | Etotal =63.810 grad(E)=0.324 E(BOND)=39.561 E(ANGL)=37.145 | | E(DIHE)=9.759 E(IMPR)=2.108 E(VDW )=25.592 E(ELEC)=31.555 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2087.408 E(kin)=7186.813 temperature=500.529 | | Etotal =-9274.221 grad(E)=34.359 E(BOND)=2170.811 E(ANGL)=1986.689 | | E(DIHE)=1525.224 E(IMPR)=165.625 E(VDW )=526.001 E(ELEC)=-15701.364 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=38.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=532.061 E(kin)=46.237 temperature=3.220 | | Etotal =520.900 grad(E)=0.657 E(BOND)=74.917 E(ANGL)=44.342 | | E(DIHE)=90.311 E(IMPR)=11.483 E(VDW )=116.876 E(ELEC)=357.626 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=7.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2265.230 E(kin)=7230.920 temperature=503.600 | | Etotal =-9496.149 grad(E)=33.923 E(BOND)=2134.661 E(ANGL)=1933.066 | | E(DIHE)=1476.040 E(IMPR)=187.407 E(VDW )=357.991 E(ELEC)=-15638.799 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=38.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.819 E(kin)=7176.147 temperature=499.786 | | Etotal =-9521.966 grad(E)=34.083 E(BOND)=2138.918 E(ANGL)=1943.401 | | E(DIHE)=1467.532 E(IMPR)=174.175 E(VDW )=399.367 E(ELEC)=-15694.473 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=36.856 | | 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)=56.259 E(kin)=57.539 temperature=4.007 | | Etotal =78.292 grad(E)=0.274 E(BOND)=32.514 E(ANGL)=43.705 | | E(DIHE)=13.645 E(IMPR)=6.750 E(VDW )=17.935 E(ELEC)=28.998 | | E(HARM)=0.000 E(CDIH)=3.562 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 1900 steps ----------------------------- | E(kin)+E(total)=-2094.208 E(kin)=7186.532 temperature=500.509 | | Etotal =-9280.741 grad(E)=34.351 E(BOND)=2169.971 E(ANGL)=1985.550 | | E(DIHE)=1523.706 E(IMPR)=165.850 E(VDW )=522.669 E(ELEC)=-15701.182 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=38.096 | | 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 1900 steps ----------------------- | E(kin)+E(total)=526.720 E(kin)=46.601 temperature=3.246 | | Etotal =515.685 grad(E)=0.651 E(BOND)=74.288 E(ANGL)=44.864 | | E(DIHE)=89.620 E(IMPR)=11.466 E(VDW )=117.132 E(ELEC)=352.922 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=7.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2392.589 E(kin)=7154.148 temperature=498.254 | | Etotal =-9546.737 grad(E)=33.776 E(BOND)=2110.965 E(ANGL)=2021.606 | | E(DIHE)=1443.700 E(IMPR)=166.335 E(VDW )=385.666 E(ELEC)=-15715.013 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=24.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.967 E(kin)=7192.877 temperature=500.951 | | Etotal =-9499.844 grad(E)=34.084 E(BOND)=2132.863 E(ANGL)=1981.579 | | E(DIHE)=1463.776 E(IMPR)=174.003 E(VDW )=437.548 E(ELEC)=-15734.272 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=32.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.767 E(kin)=50.559 temperature=3.521 | | Etotal =63.306 grad(E)=0.248 E(BOND)=28.423 E(ANGL)=41.556 | | E(DIHE)=18.554 E(IMPR)=4.831 E(VDW )=28.435 E(ELEC)=35.403 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=4.626 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2099.663 E(kin)=7186.695 temperature=500.520 | | Etotal =-9286.359 grad(E)=34.345 E(BOND)=2169.020 E(ANGL)=1985.448 | | E(DIHE)=1522.169 E(IMPR)=166.059 E(VDW )=520.486 E(ELEC)=-15702.031 | | E(HARM)=0.000 E(CDIH)=14.538 E(NCS )=0.000 E(NOE )=37.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=521.047 E(kin)=46.717 temperature=3.254 | | Etotal =510.308 grad(E)=0.646 E(BOND)=73.704 E(ANGL)=44.786 | | E(DIHE)=89.018 E(IMPR)=11.417 E(VDW )=116.490 E(ELEC)=348.453 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=7.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2210.382 E(kin)=7099.107 temperature=494.420 | | Etotal =-9309.488 grad(E)=34.412 E(BOND)=2133.155 E(ANGL)=2047.061 | | E(DIHE)=1489.822 E(IMPR)=182.666 E(VDW )=388.006 E(ELEC)=-15589.647 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=27.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2312.825 E(kin)=7156.299 temperature=498.403 | | Etotal =-9469.124 grad(E)=34.123 E(BOND)=2129.094 E(ANGL)=2011.744 | | E(DIHE)=1468.946 E(IMPR)=173.154 E(VDW )=401.358 E(ELEC)=-15697.201 | | E(HARM)=0.000 E(CDIH)=14.520 E(NCS )=0.000 E(NOE )=29.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.157 E(kin)=47.670 temperature=3.320 | | Etotal =74.236 grad(E)=0.258 E(BOND)=34.186 E(ANGL)=36.419 | | E(DIHE)=13.357 E(IMPR)=6.183 E(VDW )=31.495 E(ELEC)=47.451 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=4.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2104.992 E(kin)=7185.935 temperature=500.467 | | Etotal =-9290.928 grad(E)=34.339 E(BOND)=2168.022 E(ANGL)=1986.106 | | E(DIHE)=1520.839 E(IMPR)=166.237 E(VDW )=517.508 E(ELEC)=-15701.910 | | E(HARM)=0.000 E(CDIH)=14.538 E(NCS )=0.000 E(NOE )=37.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=515.631 E(kin)=46.981 temperature=3.272 | | Etotal =504.832 grad(E)=0.640 E(BOND)=73.243 E(ANGL)=44.785 | | E(DIHE)=88.316 E(IMPR)=11.370 E(VDW )=116.625 E(ELEC)=344.153 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=7.428 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4817 SELRPN: 0 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.01349 -0.01114 -0.00151 ang. mom. [amu A/ps] : -7329.95675 39422.70356 174246.22950 kin. ener. [Kcal/mol] : 0.08880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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 12226 exclusions, 4145 interactions(1-4) and 8081 GB exclusions NBONDS: found 564846 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)=-934.762 E(kin)=7291.279 temperature=507.804 | | Etotal =-8226.042 grad(E)=33.974 E(BOND)=2094.661 E(ANGL)=2102.721 | | E(DIHE)=2483.036 E(IMPR)=255.732 E(VDW )=388.006 E(ELEC)=-15589.647 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=27.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1272.706 E(kin)=7189.574 temperature=500.721 | | Etotal =-8462.280 grad(E)=34.729 E(BOND)=2249.613 E(ANGL)=1939.993 | | E(DIHE)=2301.165 E(IMPR)=208.942 E(VDW )=307.976 E(ELEC)=-15520.497 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=39.819 | | 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)=-1152.860 E(kin)=7220.506 temperature=502.875 | | Etotal =-8373.367 grad(E)=35.093 E(BOND)=2255.163 E(ANGL)=2021.772 | | E(DIHE)=2356.256 E(IMPR)=222.229 E(VDW )=335.105 E(ELEC)=-15611.557 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=35.409 | | 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 50 steps ----------------------- | E(kin)+E(total)=135.010 E(kin)=72.575 temperature=5.055 | | Etotal =134.679 grad(E)=0.573 E(BOND)=42.390 E(ANGL)=56.012 | | E(DIHE)=47.546 E(IMPR)=11.051 E(VDW )=20.694 E(ELEC)=36.197 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=5.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1243.563 E(kin)=7236.802 temperature=504.010 | | Etotal =-8480.366 grad(E)=34.683 E(BOND)=2141.754 E(ANGL)=2013.235 | | E(DIHE)=2312.113 E(IMPR)=207.437 E(VDW )=333.369 E(ELEC)=-15536.484 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=36.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1263.387 E(kin)=7177.498 temperature=499.880 | | Etotal =-8440.885 grad(E)=34.921 E(BOND)=2232.159 E(ANGL)=1991.783 | | E(DIHE)=2311.033 E(IMPR)=202.955 E(VDW )=386.170 E(ELEC)=-15611.889 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=35.403 | | 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)=15.356 E(kin)=46.693 temperature=3.252 | | Etotal =46.375 grad(E)=0.259 E(BOND)=36.138 E(ANGL)=46.267 | | E(DIHE)=17.359 E(IMPR)=7.998 E(VDW )=45.586 E(ELEC)=64.744 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=7.278 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1208.124 E(kin)=7199.002 temperature=501.377 | | Etotal =-8407.126 grad(E)=35.007 E(BOND)=2243.661 E(ANGL)=2006.777 | | E(DIHE)=2333.645 E(IMPR)=212.592 E(VDW )=360.637 E(ELEC)=-15611.723 | | E(HARM)=0.000 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=35.406 | | 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)=110.841 E(kin)=64.700 temperature=4.506 | | Etotal =106.227 grad(E)=0.453 E(BOND)=41.034 E(ANGL)=53.515 | | E(DIHE)=42.335 E(IMPR)=13.635 E(VDW )=43.647 E(ELEC)=52.450 | | E(HARM)=0.000 E(CDIH)=3.301 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 | ------------------------------------------------------------------------------- NBONDS: found 566621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1279.972 E(kin)=7145.671 temperature=497.663 | | Etotal =-8425.643 grad(E)=34.964 E(BOND)=2224.777 E(ANGL)=2035.271 | | E(DIHE)=2301.748 E(IMPR)=214.155 E(VDW )=305.716 E(ELEC)=-15573.440 | | E(HARM)=0.000 E(CDIH)=11.397 E(NCS )=0.000 E(NOE )=54.733 | | 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)=-1257.979 E(kin)=7182.613 temperature=500.236 | | Etotal =-8440.592 grad(E)=34.830 E(BOND)=2227.355 E(ANGL)=2011.221 | | E(DIHE)=2316.582 E(IMPR)=207.838 E(VDW )=344.187 E(ELEC)=-15596.938 | | E(HARM)=0.000 E(CDIH)=12.516 E(NCS )=0.000 E(NOE )=36.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.666 E(kin)=53.677 temperature=3.738 | | Etotal =55.497 grad(E)=0.382 E(BOND)=47.974 E(ANGL)=25.764 | | E(DIHE)=10.614 E(IMPR)=5.135 E(VDW )=17.079 E(ELEC)=29.955 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=8.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1224.742 E(kin)=7193.539 temperature=500.997 | | Etotal =-8418.281 grad(E)=34.948 E(BOND)=2238.225 E(ANGL)=2008.258 | | E(DIHE)=2327.957 E(IMPR)=211.007 E(VDW )=355.154 E(ELEC)=-15606.795 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=35.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.122 E(kin)=61.732 temperature=4.299 | | Etotal =93.799 grad(E)=0.438 E(BOND)=44.145 E(ANGL)=46.205 | | E(DIHE)=36.015 E(IMPR)=11.737 E(VDW )=37.781 E(ELEC)=46.708 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=7.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1399.856 E(kin)=7233.721 temperature=503.795 | | Etotal =-8633.577 grad(E)=34.503 E(BOND)=2159.479 E(ANGL)=2006.367 | | E(DIHE)=2300.391 E(IMPR)=195.088 E(VDW )=402.282 E(ELEC)=-15747.608 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=34.791 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1314.845 E(kin)=7195.360 temperature=501.124 | | Etotal =-8510.205 grad(E)=34.776 E(BOND)=2238.926 E(ANGL)=2009.440 | | E(DIHE)=2301.378 E(IMPR)=208.021 E(VDW )=414.205 E(ELEC)=-15730.457 | | E(HARM)=0.000 E(CDIH)=13.054 E(NCS )=0.000 E(NOE )=35.228 | | 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)=44.306 E(kin)=52.992 temperature=3.691 | | Etotal =72.002 grad(E)=0.351 E(BOND)=39.984 E(ANGL)=36.955 | | E(DIHE)=7.151 E(IMPR)=7.565 E(VDW )=52.664 E(ELEC)=58.960 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=6.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1247.268 E(kin)=7193.994 temperature=501.029 | | Etotal =-8441.262 grad(E)=34.905 E(BOND)=2238.401 E(ANGL)=2008.554 | | E(DIHE)=2321.312 E(IMPR)=210.261 E(VDW )=369.916 E(ELEC)=-15637.710 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=35.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.044 E(kin)=59.672 temperature=4.156 | | Etotal =97.361 grad(E)=0.425 E(BOND)=43.143 E(ANGL)=44.078 | | E(DIHE)=33.437 E(IMPR)=10.922 E(VDW )=49.171 E(ELEC)=73.298 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=6.870 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.02119 0.07028 -0.04893 ang. mom. [amu A/ps] : -13561.54235 53586.49395-393290.55611 kin. ener. [Kcal/mol] : 2.24021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-1814.908 E(kin)=6724.301 temperature=468.317 | | Etotal =-8539.209 grad(E)=34.054 E(BOND)=2120.115 E(ANGL)=2062.063 | | E(DIHE)=2300.391 E(IMPR)=273.123 E(VDW )=402.282 E(ELEC)=-15747.608 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=34.791 | | 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 568097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1998.590 E(kin)=6882.245 temperature=479.317 | | Etotal =-8880.834 grad(E)=33.891 E(BOND)=2128.164 E(ANGL)=1924.360 | | E(DIHE)=2256.411 E(IMPR)=230.921 E(VDW )=296.048 E(ELEC)=-15758.915 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=36.733 | | 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)=-1866.997 E(kin)=6846.647 temperature=476.838 | | Etotal =-8713.644 grad(E)=34.582 E(BOND)=2194.246 E(ANGL)=1942.655 | | E(DIHE)=2285.825 E(IMPR)=252.435 E(VDW )=380.391 E(ELEC)=-15817.091 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=38.174 | | 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)=83.766 E(kin)=56.782 temperature=3.955 | | Etotal =106.269 grad(E)=0.478 E(BOND)=36.268 E(ANGL)=34.579 | | E(DIHE)=12.717 E(IMPR)=10.206 E(VDW )=58.865 E(ELEC)=63.402 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=4.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2129.039 E(kin)=6805.220 temperature=473.952 | | Etotal =-8934.258 grad(E)=34.315 E(BOND)=2188.450 E(ANGL)=1901.646 | | E(DIHE)=2287.426 E(IMPR)=240.930 E(VDW )=393.943 E(ELEC)=-16009.364 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=47.355 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2043.283 E(kin)=6836.216 temperature=476.111 | | Etotal =-8879.499 grad(E)=34.307 E(BOND)=2172.618 E(ANGL)=1903.542 | | E(DIHE)=2280.441 E(IMPR)=243.270 E(VDW )=370.246 E(ELEC)=-15897.067 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=35.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.490 E(kin)=41.302 temperature=2.876 | | Etotal =61.712 grad(E)=0.393 E(BOND)=28.173 E(ANGL)=30.644 | | E(DIHE)=11.349 E(IMPR)=7.140 E(VDW )=39.803 E(ELEC)=76.060 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=7.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1955.140 E(kin)=6841.431 temperature=476.474 | | Etotal =-8796.571 grad(E)=34.445 E(BOND)=2183.432 E(ANGL)=1923.098 | | E(DIHE)=2283.133 E(IMPR)=247.852 E(VDW )=375.318 E(ELEC)=-15857.079 | | E(HARM)=0.000 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=36.784 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.455 E(kin)=49.922 temperature=3.477 | | Etotal =120.116 grad(E)=0.459 E(BOND)=34.227 E(ANGL)=38.077 | | E(DIHE)=12.349 E(IMPR)=9.928 E(VDW )=50.502 E(ELEC)=80.632 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=6.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2149.165 E(kin)=6832.691 temperature=475.866 | | Etotal =-8981.857 grad(E)=34.343 E(BOND)=2181.404 E(ANGL)=1883.226 | | E(DIHE)=2308.312 E(IMPR)=211.126 E(VDW )=489.537 E(ELEC)=-16095.368 | | E(HARM)=0.000 E(CDIH)=11.446 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2108.320 E(kin)=6823.388 temperature=475.218 | | Etotal =-8931.708 grad(E)=34.296 E(BOND)=2174.198 E(ANGL)=1874.844 | | E(DIHE)=2294.575 E(IMPR)=232.738 E(VDW )=435.994 E(ELEC)=-15995.327 | | E(HARM)=0.000 E(CDIH)=13.536 E(NCS )=0.000 E(NOE )=37.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.223 E(kin)=35.743 temperature=2.489 | | Etotal =39.270 grad(E)=0.238 E(BOND)=23.188 E(ANGL)=36.093 | | E(DIHE)=6.296 E(IMPR)=8.688 E(VDW )=56.362 E(ELEC)=56.874 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=7.688 | | 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)=-2006.200 E(kin)=6835.417 temperature=476.055 | | Etotal =-8841.617 grad(E)=34.395 E(BOND)=2180.354 E(ANGL)=1907.014 | | E(DIHE)=2286.947 E(IMPR)=242.814 E(VDW )=395.543 E(ELEC)=-15903.162 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=37.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.232 E(kin)=46.472 temperature=3.237 | | Etotal =119.125 grad(E)=0.405 E(BOND)=31.291 E(ANGL)=43.798 | | E(DIHE)=11.999 E(IMPR)=11.901 E(VDW )=59.811 E(ELEC)=98.284 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=6.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2174.489 E(kin)=6870.046 temperature=478.467 | | Etotal =-9044.535 grad(E)=34.067 E(BOND)=2107.272 E(ANGL)=1952.272 | | E(DIHE)=2287.399 E(IMPR)=232.487 E(VDW )=513.091 E(ELEC)=-16170.734 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=24.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.306 E(kin)=6823.508 temperature=475.226 | | Etotal =-8992.814 grad(E)=34.268 E(BOND)=2173.243 E(ANGL)=1905.116 | | E(DIHE)=2298.861 E(IMPR)=224.985 E(VDW )=495.601 E(ELEC)=-16128.578 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=26.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.051 E(kin)=36.396 temperature=2.535 | | Etotal =37.420 grad(E)=0.279 E(BOND)=31.039 E(ANGL)=43.074 | | E(DIHE)=7.990 E(IMPR)=8.206 E(VDW )=22.068 E(ELEC)=38.086 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=1.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2046.976 E(kin)=6832.440 temperature=475.848 | | Etotal =-8879.416 grad(E)=34.363 E(BOND)=2178.576 E(ANGL)=1906.539 | | E(DIHE)=2289.926 E(IMPR)=238.357 E(VDW )=420.558 E(ELEC)=-15959.516 | | E(HARM)=0.000 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=34.440 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.406 E(kin)=44.469 temperature=3.097 | | Etotal =123.610 grad(E)=0.381 E(BOND)=31.380 E(ANGL)=43.626 | | E(DIHE)=12.270 E(IMPR)=13.515 E(VDW )=68.424 E(ELEC)=130.900 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=7.556 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.01157 0.05887 -0.02102 ang. mom. [amu A/ps] : 100072.07465 141330.57900 111482.72700 kin. ener. [Kcal/mol] : 1.16326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-2449.369 E(kin)=6481.793 temperature=451.427 | | Etotal =-8931.163 grad(E)=33.704 E(BOND)=2072.302 E(ANGL)=2007.620 | | E(DIHE)=2287.399 E(IMPR)=325.481 E(VDW )=513.091 E(ELEC)=-16170.734 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=24.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2892.978 E(kin)=6509.681 temperature=453.369 | | Etotal =-9402.659 grad(E)=33.308 E(BOND)=2110.180 E(ANGL)=1778.003 | | E(DIHE)=2290.517 E(IMPR)=247.763 E(VDW )=433.454 E(ELEC)=-16293.928 | | E(HARM)=0.000 E(CDIH)=8.057 E(NCS )=0.000 E(NOE )=23.295 | | 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)=-2707.125 E(kin)=6516.252 temperature=453.827 | | Etotal =-9223.377 grad(E)=33.691 E(BOND)=2087.735 E(ANGL)=1859.790 | | E(DIHE)=2307.288 E(IMPR)=272.469 E(VDW )=437.849 E(ELEC)=-16226.772 | | E(HARM)=0.000 E(CDIH)=10.331 E(NCS )=0.000 E(NOE )=27.932 | | 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)=136.682 E(kin)=50.812 temperature=3.539 | | Etotal =126.113 grad(E)=0.305 E(BOND)=38.965 E(ANGL)=40.571 | | E(DIHE)=8.445 E(IMPR)=21.570 E(VDW )=30.453 E(ELEC)=67.714 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=4.352 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2910.317 E(kin)=6481.034 temperature=451.374 | | Etotal =-9391.352 grad(E)=33.431 E(BOND)=2096.324 E(ANGL)=1768.248 | | E(DIHE)=2287.681 E(IMPR)=232.763 E(VDW )=457.447 E(ELEC)=-16294.589 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=50.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2916.822 E(kin)=6463.263 temperature=450.137 | | Etotal =-9380.085 grad(E)=33.460 E(BOND)=2074.246 E(ANGL)=1796.376 | | E(DIHE)=2282.445 E(IMPR)=247.463 E(VDW )=435.981 E(ELEC)=-16265.592 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=37.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.992 E(kin)=44.196 temperature=3.078 | | Etotal =45.552 grad(E)=0.267 E(BOND)=37.171 E(ANGL)=30.502 | | E(DIHE)=5.399 E(IMPR)=11.593 E(VDW )=26.089 E(ELEC)=23.004 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=9.162 | | 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)=-2811.974 E(kin)=6489.758 temperature=451.982 | | Etotal =-9301.731 grad(E)=33.576 E(BOND)=2080.991 E(ANGL)=1828.083 | | E(DIHE)=2294.867 E(IMPR)=259.966 E(VDW )=436.915 E(ELEC)=-16246.182 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=32.853 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.297 E(kin)=54.494 temperature=3.795 | | Etotal =123.000 grad(E)=0.309 E(BOND)=38.671 E(ANGL)=47.891 | | E(DIHE)=14.302 E(IMPR)=21.358 E(VDW )=28.371 E(ELEC)=54.166 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=8.698 | | 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 573243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2992.904 E(kin)=6370.699 temperature=443.690 | | Etotal =-9363.603 grad(E)=33.770 E(BOND)=2083.992 E(ANGL)=1835.445 | | E(DIHE)=2241.677 E(IMPR)=249.550 E(VDW )=477.498 E(ELEC)=-16310.376 | | E(HARM)=0.000 E(CDIH)=13.542 E(NCS )=0.000 E(NOE )=45.070 | | 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)=-2957.234 E(kin)=6469.823 temperature=450.593 | | Etotal =-9427.057 grad(E)=33.476 E(BOND)=2066.375 E(ANGL)=1784.875 | | E(DIHE)=2265.743 E(IMPR)=237.061 E(VDW )=492.058 E(ELEC)=-16322.491 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=38.266 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.996 E(kin)=42.409 temperature=2.954 | | Etotal =48.832 grad(E)=0.244 E(BOND)=22.777 E(ANGL)=34.377 | | E(DIHE)=11.678 E(IMPR)=11.726 E(VDW )=21.181 E(ELEC)=39.643 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=6.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2860.394 E(kin)=6483.113 temperature=451.519 | | Etotal =-9343.506 grad(E)=33.542 E(BOND)=2076.119 E(ANGL)=1813.680 | | E(DIHE)=2285.159 E(IMPR)=252.331 E(VDW )=455.296 E(ELEC)=-16271.618 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=34.657 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.899 E(kin)=51.648 temperature=3.597 | | Etotal =119.880 grad(E)=0.293 E(BOND)=34.891 E(ANGL)=48.351 | | E(DIHE)=19.243 E(IMPR)=21.599 E(VDW )=36.904 E(ELEC)=61.431 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=8.391 | | 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 573983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3044.106 E(kin)=6423.561 temperature=447.371 | | Etotal =-9467.667 grad(E)=33.445 E(BOND)=2026.648 E(ANGL)=1836.584 | | E(DIHE)=2283.471 E(IMPR)=230.168 E(VDW )=513.466 E(ELEC)=-16415.258 | | E(HARM)=0.000 E(CDIH)=18.999 E(NCS )=0.000 E(NOE )=38.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3009.228 E(kin)=6468.792 temperature=450.522 | | Etotal =-9478.020 grad(E)=33.353 E(BOND)=2063.603 E(ANGL)=1796.898 | | E(DIHE)=2265.378 E(IMPR)=238.748 E(VDW )=484.837 E(ELEC)=-16376.519 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=37.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.125 E(kin)=44.190 temperature=3.078 | | Etotal =60.540 grad(E)=0.302 E(BOND)=33.555 E(ANGL)=29.669 | | E(DIHE)=12.716 E(IMPR)=8.901 E(VDW )=19.654 E(ELEC)=44.593 | | E(HARM)=0.000 E(CDIH)=3.977 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2897.602 E(kin)=6479.533 temperature=451.270 | | Etotal =-9377.135 grad(E)=33.495 E(BOND)=2072.990 E(ANGL)=1809.484 | | E(DIHE)=2280.213 E(IMPR)=248.935 E(VDW )=462.681 E(ELEC)=-16297.844 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=35.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.734 E(kin)=50.272 temperature=3.501 | | Etotal =122.830 grad(E)=0.306 E(BOND)=34.984 E(ANGL)=45.014 | | E(DIHE)=19.787 E(IMPR)=20.107 E(VDW )=35.799 E(ELEC)=73.422 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=8.142 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.09628 0.03301 -0.03825 ang. mom. [amu A/ps] : 108184.68617 39253.48878 121151.34183 kin. ener. [Kcal/mol] : 3.40256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-3216.330 E(kin)=6148.164 temperature=428.191 | | Etotal =-9364.494 grad(E)=33.113 E(BOND)=1990.311 E(ANGL)=1884.027 | | E(DIHE)=2283.471 E(IMPR)=322.235 E(VDW )=513.466 E(ELEC)=-16415.258 | | E(HARM)=0.000 E(CDIH)=18.999 E(NCS )=0.000 E(NOE )=38.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3589.847 E(kin)=6088.312 temperature=424.023 | | Etotal =-9678.160 grad(E)=32.838 E(BOND)=1989.097 E(ANGL)=1838.242 | | E(DIHE)=2253.040 E(IMPR)=259.517 E(VDW )=514.112 E(ELEC)=-16570.476 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=33.349 | | 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)=-3439.401 E(kin)=6147.586 temperature=428.151 | | Etotal =-9586.987 grad(E)=32.730 E(BOND)=2016.251 E(ANGL)=1790.101 | | E(DIHE)=2281.010 E(IMPR)=283.520 E(VDW )=520.807 E(ELEC)=-16524.787 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=36.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.864 E(kin)=45.899 temperature=3.197 | | Etotal =106.265 grad(E)=0.381 E(BOND)=43.172 E(ANGL)=42.829 | | E(DIHE)=15.613 E(IMPR)=15.376 E(VDW )=22.967 E(ELEC)=39.461 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=5.639 | | 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 576137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3664.258 E(kin)=6031.238 temperature=420.048 | | Etotal =-9695.495 grad(E)=32.697 E(BOND)=2012.502 E(ANGL)=1791.016 | | E(DIHE)=2299.601 E(IMPR)=277.764 E(VDW )=436.649 E(ELEC)=-16558.941 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=41.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.298 E(kin)=6110.525 temperature=425.570 | | Etotal =-9750.823 grad(E)=32.447 E(BOND)=1990.558 E(ANGL)=1740.211 | | E(DIHE)=2276.953 E(IMPR)=266.522 E(VDW )=518.145 E(ELEC)=-16587.085 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=34.523 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.836 E(kin)=37.191 temperature=2.590 | | Etotal =38.635 grad(E)=0.333 E(BOND)=34.728 E(ANGL)=32.290 | | E(DIHE)=10.707 E(IMPR)=9.392 E(VDW )=32.094 E(ELEC)=27.050 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=5.898 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3539.850 E(kin)=6129.055 temperature=426.861 | | Etotal =-9668.905 grad(E)=32.588 E(BOND)=2003.404 E(ANGL)=1765.156 | | E(DIHE)=2278.982 E(IMPR)=275.021 E(VDW )=519.476 E(ELEC)=-16555.936 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=35.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.982 E(kin)=45.698 temperature=3.183 | | Etotal =114.468 grad(E)=0.385 E(BOND)=41.231 E(ANGL)=45.395 | | E(DIHE)=13.540 E(IMPR)=15.315 E(VDW )=27.938 E(ELEC)=45.986 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=5.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3790.708 E(kin)=6171.690 temperature=429.830 | | Etotal =-9962.398 grad(E)=32.162 E(BOND)=1942.297 E(ANGL)=1719.626 | | E(DIHE)=2279.678 E(IMPR)=255.590 E(VDW )=548.353 E(ELEC)=-16755.271 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=37.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3682.109 E(kin)=6120.704 temperature=426.279 | | Etotal =-9802.813 grad(E)=32.374 E(BOND)=1992.810 E(ANGL)=1732.556 | | E(DIHE)=2295.153 E(IMPR)=260.348 E(VDW )=507.995 E(ELEC)=-16638.235 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=37.369 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.312 E(kin)=41.749 temperature=2.908 | | Etotal =78.633 grad(E)=0.297 E(BOND)=38.475 E(ANGL)=41.894 | | E(DIHE)=9.157 E(IMPR)=5.367 E(VDW )=37.843 E(ELEC)=61.215 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3587.270 E(kin)=6126.272 temperature=426.667 | | Etotal =-9713.541 grad(E)=32.517 E(BOND)=1999.873 E(ANGL)=1754.289 | | E(DIHE)=2284.372 E(IMPR)=270.130 E(VDW )=515.649 E(ELEC)=-16583.369 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=36.261 | | 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)=128.730 E(kin)=44.595 temperature=3.106 | | Etotal =121.578 grad(E)=0.372 E(BOND)=40.641 E(ANGL)=46.851 | | E(DIHE)=14.432 E(IMPR)=14.622 E(VDW )=32.047 E(ELEC)=64.529 | | E(HARM)=0.000 E(CDIH)=3.491 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 | ------------------------------------------------------------------------------- NBONDS: found 577518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3876.044 E(kin)=6060.497 temperature=422.086 | | Etotal =-9936.540 grad(E)=32.468 E(BOND)=2026.206 E(ANGL)=1737.084 | | E(DIHE)=2298.511 E(IMPR)=281.180 E(VDW )=587.853 E(ELEC)=-16912.234 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=34.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3841.977 E(kin)=6111.011 temperature=425.604 | | Etotal =-9952.988 grad(E)=32.155 E(BOND)=1975.636 E(ANGL)=1703.078 | | E(DIHE)=2291.547 E(IMPR)=262.561 E(VDW )=542.256 E(ELEC)=-16768.891 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=32.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.308 E(kin)=45.426 temperature=3.164 | | Etotal =50.217 grad(E)=0.311 E(BOND)=35.895 E(ANGL)=32.465 | | E(DIHE)=8.814 E(IMPR)=8.895 E(VDW )=26.052 E(ELEC)=60.305 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=4.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3650.946 E(kin)=6122.456 temperature=426.401 | | Etotal =-9773.403 grad(E)=32.426 E(BOND)=1993.814 E(ANGL)=1741.486 | | E(DIHE)=2286.166 E(IMPR)=268.238 E(VDW )=522.301 E(ELEC)=-16629.750 | | E(HARM)=0.000 E(CDIH)=9.129 E(NCS )=0.000 E(NOE )=35.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.415 E(kin)=45.289 temperature=3.154 | | Etotal =149.889 grad(E)=0.391 E(BOND)=40.878 E(ANGL)=49.005 | | E(DIHE)=13.612 E(IMPR)=13.816 E(VDW )=32.752 E(ELEC)=102.399 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=5.786 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.05008 0.00012 0.01941 ang. mom. [amu A/ps] :-110082.85041 44911.83190 61792.64365 kin. ener. [Kcal/mol] : 0.83040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-4063.426 E(kin)=5748.497 temperature=400.356 | | Etotal =-9811.923 grad(E)=32.212 E(BOND)=1991.727 E(ANGL)=1783.709 | | E(DIHE)=2298.511 E(IMPR)=393.652 E(VDW )=587.853 E(ELEC)=-16912.234 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=34.073 | | 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 578456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4513.011 E(kin)=5769.150 temperature=401.795 | | Etotal =-10282.161 grad(E)=31.209 E(BOND)=1903.958 E(ANGL)=1667.685 | | E(DIHE)=2313.766 E(IMPR)=276.473 E(VDW )=537.617 E(ELEC)=-17013.579 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=27.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4332.184 E(kin)=5798.524 temperature=403.841 | | Etotal =-10130.708 grad(E)=31.599 E(BOND)=1932.342 E(ANGL)=1671.002 | | E(DIHE)=2297.716 E(IMPR)=296.522 E(VDW )=535.503 E(ELEC)=-16910.396 | | E(HARM)=0.000 E(CDIH)=8.791 E(NCS )=0.000 E(NOE )=37.812 | | 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)=148.500 E(kin)=41.344 temperature=2.879 | | Etotal =134.367 grad(E)=0.312 E(BOND)=42.833 E(ANGL)=46.465 | | E(DIHE)=9.089 E(IMPR)=27.209 E(VDW )=33.327 E(ELEC)=54.442 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=6.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4540.082 E(kin)=5743.063 temperature=399.978 | | Etotal =-10283.145 grad(E)=31.353 E(BOND)=1977.104 E(ANGL)=1598.714 | | E(DIHE)=2291.441 E(IMPR)=263.598 E(VDW )=474.223 E(ELEC)=-16924.468 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=29.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4551.034 E(kin)=5746.565 temperature=400.222 | | Etotal =-10297.599 grad(E)=31.283 E(BOND)=1904.687 E(ANGL)=1620.869 | | E(DIHE)=2302.698 E(IMPR)=272.255 E(VDW )=496.290 E(ELEC)=-16935.661 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=33.231 | | 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)=32.756 E(kin)=39.528 temperature=2.753 | | Etotal =46.905 grad(E)=0.202 E(BOND)=34.045 E(ANGL)=37.165 | | E(DIHE)=9.893 E(IMPR)=9.788 E(VDW )=26.104 E(ELEC)=27.616 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=3.768 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4441.609 E(kin)=5772.545 temperature=402.031 | | Etotal =-10214.154 grad(E)=31.441 E(BOND)=1918.514 E(ANGL)=1645.935 | | E(DIHE)=2300.207 E(IMPR)=284.389 E(VDW )=515.897 E(ELEC)=-16923.028 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=35.522 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.416 E(kin)=48.071 temperature=3.348 | | Etotal =130.730 grad(E)=0.307 E(BOND)=41.086 E(ANGL)=48.974 | | E(DIHE)=9.820 E(IMPR)=23.776 E(VDW )=35.783 E(ELEC)=44.976 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=5.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4612.664 E(kin)=5804.955 temperature=404.288 | | Etotal =-10417.618 grad(E)=31.046 E(BOND)=1953.002 E(ANGL)=1540.037 | | E(DIHE)=2265.266 E(IMPR)=296.688 E(VDW )=591.548 E(ELEC)=-17106.749 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=36.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4541.223 E(kin)=5754.033 temperature=400.742 | | Etotal =-10295.256 grad(E)=31.305 E(BOND)=1913.511 E(ANGL)=1636.579 | | E(DIHE)=2271.589 E(IMPR)=285.860 E(VDW )=573.321 E(ELEC)=-17023.792 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=37.958 | | 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)=29.450 E(kin)=36.996 temperature=2.577 | | Etotal =54.180 grad(E)=0.247 E(BOND)=41.853 E(ANGL)=37.876 | | E(DIHE)=10.392 E(IMPR)=9.204 E(VDW )=43.824 E(ELEC)=83.644 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=6.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4474.814 E(kin)=5766.374 temperature=401.601 | | Etotal =-10241.188 grad(E)=31.395 E(BOND)=1916.846 E(ANGL)=1642.817 | | E(DIHE)=2290.667 E(IMPR)=284.879 E(VDW )=535.038 E(ELEC)=-16956.616 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=36.334 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.853 E(kin)=45.530 temperature=3.171 | | Etotal =117.617 grad(E)=0.295 E(BOND)=41.410 E(ANGL)=45.789 | | E(DIHE)=16.802 E(IMPR)=20.139 E(VDW )=47.187 E(ELEC)=77.052 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=6.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4629.582 E(kin)=5762.218 temperature=401.312 | | Etotal =-10391.800 grad(E)=31.108 E(BOND)=1944.454 E(ANGL)=1565.808 | | E(DIHE)=2257.172 E(IMPR)=274.581 E(VDW )=692.672 E(ELEC)=-17161.313 | | E(HARM)=0.000 E(CDIH)=12.747 E(NCS )=0.000 E(NOE )=22.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4607.996 E(kin)=5743.594 temperature=400.015 | | Etotal =-10351.590 grad(E)=31.256 E(BOND)=1907.084 E(ANGL)=1632.705 | | E(DIHE)=2280.096 E(IMPR)=273.553 E(VDW )=637.849 E(ELEC)=-17123.672 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=33.813 | | 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)=19.118 E(kin)=38.741 temperature=2.698 | | Etotal =41.872 grad(E)=0.265 E(BOND)=37.294 E(ANGL)=34.166 | | E(DIHE)=11.755 E(IMPR)=10.571 E(VDW )=46.829 E(ELEC)=44.488 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=6.913 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4508.109 E(kin)=5760.679 temperature=401.205 | | Etotal =-10268.788 grad(E)=31.361 E(BOND)=1914.406 E(ANGL)=1640.289 | | E(DIHE)=2288.025 E(IMPR)=282.047 E(VDW )=560.741 E(ELEC)=-16998.380 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=35.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.599 E(kin)=45.025 temperature=3.136 | | Etotal =114.451 grad(E)=0.294 E(BOND)=40.641 E(ANGL)=43.399 | | E(DIHE)=16.347 E(IMPR)=18.873 E(VDW )=64.808 E(ELEC)=100.897 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.03068 0.02253 0.02698 ang. mom. [amu A/ps] : 24946.77576 235525.03026 -75246.21426 kin. ener. [Kcal/mol] : 0.62648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-4905.264 E(kin)=5365.245 temperature=373.665 | | Etotal =-10270.509 grad(E)=30.944 E(BOND)=1911.623 E(ANGL)=1610.097 | | E(DIHE)=2257.172 E(IMPR)=384.414 E(VDW )=692.672 E(ELEC)=-17161.313 | | E(HARM)=0.000 E(CDIH)=12.747 E(NCS )=0.000 E(NOE )=22.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5311.185 E(kin)=5442.154 temperature=379.021 | | Etotal =-10753.339 grad(E)=30.075 E(BOND)=1843.178 E(ANGL)=1484.760 | | E(DIHE)=2262.674 E(IMPR)=296.009 E(VDW )=541.713 E(ELEC)=-17214.639 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=27.879 | | 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)=-5147.049 E(kin)=5435.918 temperature=378.587 | | Etotal =-10582.967 grad(E)=30.379 E(BOND)=1826.801 E(ANGL)=1540.128 | | E(DIHE)=2273.815 E(IMPR)=290.983 E(VDW )=633.917 E(ELEC)=-17188.540 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=32.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.650 E(kin)=41.937 temperature=2.921 | | Etotal =100.920 grad(E)=0.262 E(BOND)=37.088 E(ANGL)=30.705 | | E(DIHE)=8.647 E(IMPR)=25.252 E(VDW )=45.530 E(ELEC)=40.951 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=5.201 | | 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 586048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5391.925 E(kin)=5427.032 temperature=377.968 | | Etotal =-10818.957 grad(E)=29.897 E(BOND)=1836.067 E(ANGL)=1529.602 | | E(DIHE)=2283.566 E(IMPR)=268.535 E(VDW )=639.065 E(ELEC)=-17419.602 | | E(HARM)=0.000 E(CDIH)=10.143 E(NCS )=0.000 E(NOE )=33.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5376.057 E(kin)=5393.386 temperature=375.625 | | Etotal =-10769.443 grad(E)=30.015 E(BOND)=1801.442 E(ANGL)=1534.282 | | E(DIHE)=2258.533 E(IMPR)=285.050 E(VDW )=603.648 E(ELEC)=-17295.482 | | E(HARM)=0.000 E(CDIH)=10.361 E(NCS )=0.000 E(NOE )=32.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.557 E(kin)=35.240 temperature=2.454 | | Etotal =37.183 grad(E)=0.180 E(BOND)=36.701 E(ANGL)=22.845 | | E(DIHE)=8.846 E(IMPR)=8.258 E(VDW )=36.038 E(ELEC)=51.182 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5261.553 E(kin)=5414.652 temperature=377.106 | | Etotal =-10676.205 grad(E)=30.197 E(BOND)=1814.122 E(ANGL)=1537.205 | | E(DIHE)=2266.174 E(IMPR)=288.016 E(VDW )=618.783 E(ELEC)=-17242.011 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=32.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.053 E(kin)=44.187 temperature=3.077 | | Etotal =120.320 grad(E)=0.289 E(BOND)=39.013 E(ANGL)=27.219 | | E(DIHE)=11.614 E(IMPR)=19.020 E(VDW )=43.760 E(ELEC)=70.763 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=5.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5363.793 E(kin)=5431.709 temperature=378.294 | | Etotal =-10795.502 grad(E)=29.588 E(BOND)=1784.283 E(ANGL)=1503.896 | | E(DIHE)=2270.008 E(IMPR)=282.796 E(VDW )=690.309 E(ELEC)=-17369.315 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=34.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5434.641 E(kin)=5380.298 temperature=374.713 | | Etotal =-10814.939 grad(E)=29.962 E(BOND)=1805.648 E(ANGL)=1508.695 | | E(DIHE)=2270.291 E(IMPR)=279.329 E(VDW )=677.086 E(ELEC)=-17398.818 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=34.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.000 E(kin)=43.329 temperature=3.018 | | Etotal =59.955 grad(E)=0.208 E(BOND)=32.307 E(ANGL)=29.049 | | E(DIHE)=8.278 E(IMPR)=7.461 E(VDW )=31.822 E(ELEC)=17.260 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.430 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5319.249 E(kin)=5403.201 temperature=376.308 | | Etotal =-10722.450 grad(E)=30.118 E(BOND)=1811.297 E(ANGL)=1527.702 | | E(DIHE)=2267.546 E(IMPR)=285.121 E(VDW )=638.217 E(ELEC)=-17294.280 | | E(HARM)=0.000 E(CDIH)=8.576 E(NCS )=0.000 E(NOE )=33.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.115 E(kin)=46.795 temperature=3.259 | | Etotal =122.990 grad(E)=0.287 E(BOND)=37.129 E(ANGL)=30.917 | | E(DIHE)=10.795 E(IMPR)=16.628 E(VDW )=48.678 E(ELEC)=94.349 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=5.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5435.607 E(kin)=5348.648 temperature=372.509 | | Etotal =-10784.255 grad(E)=30.384 E(BOND)=1797.359 E(ANGL)=1570.877 | | E(DIHE)=2282.525 E(IMPR)=267.689 E(VDW )=621.690 E(ELEC)=-17371.095 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=36.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5427.198 E(kin)=5393.242 temperature=375.615 | | Etotal =-10820.440 grad(E)=30.015 E(BOND)=1802.144 E(ANGL)=1511.596 | | E(DIHE)=2273.737 E(IMPR)=281.174 E(VDW )=605.492 E(ELEC)=-17340.164 | | E(HARM)=0.000 E(CDIH)=8.249 E(NCS )=0.000 E(NOE )=37.331 | | 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)=34.693 E(kin)=37.399 temperature=2.605 | | Etotal =45.827 grad(E)=0.374 E(BOND)=27.590 E(ANGL)=28.944 | | E(DIHE)=6.189 E(IMPR)=8.270 E(VDW )=41.459 E(ELEC)=21.285 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5346.236 E(kin)=5400.711 temperature=376.135 | | Etotal =-10746.947 grad(E)=30.093 E(BOND)=1809.009 E(ANGL)=1523.676 | | E(DIHE)=2269.094 E(IMPR)=284.134 E(VDW )=630.036 E(ELEC)=-17305.751 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=34.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.594 E(kin)=44.839 temperature=3.123 | | Etotal =116.921 grad(E)=0.314 E(BOND)=35.212 E(ANGL)=31.224 | | E(DIHE)=10.206 E(IMPR)=15.079 E(VDW )=49.068 E(ELEC)=84.760 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=5.764 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.02643 0.04692 -0.07090 ang. mom. [amu A/ps] : 12210.68192 -95588.69079 81794.44984 kin. ener. [Kcal/mol] : 2.28159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-5623.448 E(kin)=5037.188 temperature=350.817 | | Etotal =-10660.636 grad(E)=30.309 E(BOND)=1768.084 E(ANGL)=1616.696 | | E(DIHE)=2282.525 E(IMPR)=374.765 E(VDW )=621.690 E(ELEC)=-17371.095 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=36.985 | | 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 590714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6161.113 E(kin)=5042.070 temperature=351.157 | | Etotal =-11203.182 grad(E)=29.274 E(BOND)=1744.405 E(ANGL)=1388.757 | | E(DIHE)=2268.065 E(IMPR)=255.650 E(VDW )=711.046 E(ELEC)=-17609.352 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=30.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5941.755 E(kin)=5091.957 temperature=354.631 | | Etotal =-11033.712 grad(E)=29.210 E(BOND)=1744.902 E(ANGL)=1454.869 | | E(DIHE)=2287.290 E(IMPR)=285.582 E(VDW )=593.348 E(ELEC)=-17443.437 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=34.873 | | 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)=156.533 E(kin)=43.262 temperature=3.013 | | Etotal =141.300 grad(E)=0.415 E(BOND)=37.594 E(ANGL)=48.728 | | E(DIHE)=6.323 E(IMPR)=35.411 E(VDW )=53.630 E(ELEC)=90.786 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=5.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6373.609 E(kin)=5023.979 temperature=349.897 | | Etotal =-11397.588 grad(E)=28.889 E(BOND)=1741.872 E(ANGL)=1441.252 | | E(DIHE)=2256.258 E(IMPR)=268.267 E(VDW )=763.733 E(ELEC)=-17919.379 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=40.982 | | 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)=-6274.819 E(kin)=5050.811 temperature=351.766 | | Etotal =-11325.630 grad(E)=28.741 E(BOND)=1716.248 E(ANGL)=1378.623 | | E(DIHE)=2274.855 E(IMPR)=269.009 E(VDW )=718.937 E(ELEC)=-17725.581 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=34.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.417 E(kin)=36.932 temperature=2.572 | | Etotal =65.603 grad(E)=0.333 E(BOND)=27.444 E(ANGL)=27.304 | | E(DIHE)=6.984 E(IMPR)=3.880 E(VDW )=22.102 E(ELEC)=86.722 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=9.855 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6108.287 E(kin)=5071.384 temperature=353.199 | | Etotal =-11179.671 grad(E)=28.976 E(BOND)=1730.575 E(ANGL)=1416.746 | | E(DIHE)=2281.072 E(IMPR)=277.296 E(VDW )=656.143 E(ELEC)=-17584.509 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=34.788 | | 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 100 steps ----------------------- | E(kin)+E(total)=203.764 E(kin)=45.178 temperature=3.146 | | Etotal =182.863 grad(E)=0.443 E(BOND)=35.896 E(ANGL)=54.894 | | E(DIHE)=9.113 E(IMPR)=26.517 E(VDW )=75.003 E(ELEC)=166.681 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=8.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6401.845 E(kin)=4966.693 temperature=345.907 | | Etotal =-11368.538 grad(E)=28.787 E(BOND)=1745.106 E(ANGL)=1447.985 | | E(DIHE)=2278.330 E(IMPR)=256.461 E(VDW )=688.946 E(ELEC)=-17821.674 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=27.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6411.643 E(kin)=5027.419 temperature=350.137 | | Etotal =-11439.062 grad(E)=28.551 E(BOND)=1707.081 E(ANGL)=1403.555 | | E(DIHE)=2256.836 E(IMPR)=256.446 E(VDW )=783.949 E(ELEC)=-17891.161 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=35.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.929 E(kin)=39.074 temperature=2.721 | | Etotal =40.908 grad(E)=0.249 E(BOND)=29.175 E(ANGL)=27.062 | | E(DIHE)=8.753 E(IMPR)=11.024 E(VDW )=44.246 E(ELEC)=50.406 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=6.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6209.405 E(kin)=5056.729 temperature=352.178 | | Etotal =-11266.135 grad(E)=28.834 E(BOND)=1722.744 E(ANGL)=1412.349 | | E(DIHE)=2272.993 E(IMPR)=270.346 E(VDW )=698.745 E(ELEC)=-17686.726 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=34.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.750 E(kin)=47.949 temperature=3.339 | | Etotal =194.428 grad(E)=0.438 E(BOND)=35.572 E(ANGL)=47.872 | | E(DIHE)=14.541 E(IMPR)=24.615 E(VDW )=89.626 E(ELEC)=200.662 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6364.914 E(kin)=4993.410 temperature=347.768 | | Etotal =-11358.324 grad(E)=28.767 E(BOND)=1706.776 E(ANGL)=1405.902 | | E(DIHE)=2267.256 E(IMPR)=257.804 E(VDW )=773.387 E(ELEC)=-17815.100 | | E(HARM)=0.000 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=32.791 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6361.559 E(kin)=5021.206 temperature=349.704 | | Etotal =-11382.764 grad(E)=28.610 E(BOND)=1706.049 E(ANGL)=1420.079 | | E(DIHE)=2273.286 E(IMPR)=269.279 E(VDW )=726.648 E(ELEC)=-17820.885 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=33.074 | | 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)=23.774 E(kin)=41.070 temperature=2.860 | | Etotal =43.397 grad(E)=0.294 E(BOND)=27.476 E(ANGL)=29.314 | | E(DIHE)=5.591 E(IMPR)=9.458 E(VDW )=28.497 E(ELEC)=44.714 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=4.619 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6247.444 E(kin)=5047.848 temperature=351.559 | | Etotal =-11295.292 grad(E)=28.778 E(BOND)=1718.570 E(ANGL)=1414.281 | | E(DIHE)=2273.067 E(IMPR)=270.079 E(VDW )=705.720 E(ELEC)=-17720.266 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=34.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.741 E(kin)=48.812 temperature=3.400 | | Etotal =177.124 grad(E)=0.418 E(BOND)=34.497 E(ANGL)=44.100 | | E(DIHE)=12.900 E(IMPR)=21.840 E(VDW )=79.835 E(ELEC)=184.590 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=7.071 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.02042 -0.02984 -0.02897 ang. mom. [amu A/ps] :-194116.59557 133049.24754 -2671.11128 kin. ener. [Kcal/mol] : 0.61793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-6495.247 E(kin)=4745.619 temperature=330.511 | | Etotal =-11240.866 grad(E)=28.789 E(BOND)=1678.894 E(ANGL)=1448.121 | | E(DIHE)=2267.256 E(IMPR)=360.926 E(VDW )=773.387 E(ELEC)=-17815.100 | | E(HARM)=0.000 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=32.791 | | 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 599017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7026.518 E(kin)=4677.666 temperature=325.778 | | Etotal =-11704.183 grad(E)=27.699 E(BOND)=1611.072 E(ANGL)=1363.340 | | E(DIHE)=2248.787 E(IMPR)=274.478 E(VDW )=615.401 E(ELEC)=-17866.743 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=42.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6851.587 E(kin)=4730.207 temperature=329.437 | | Etotal =-11581.794 grad(E)=27.822 E(BOND)=1637.055 E(ANGL)=1357.484 | | E(DIHE)=2271.744 E(IMPR)=271.984 E(VDW )=685.848 E(ELEC)=-17848.252 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=34.247 | | 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 50 steps ----------------------- | E(kin)+E(total)=160.319 E(kin)=48.986 temperature=3.412 | | Etotal =127.898 grad(E)=0.388 E(BOND)=40.478 E(ANGL)=37.205 | | E(DIHE)=9.922 E(IMPR)=21.892 E(VDW )=33.477 E(ELEC)=32.986 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=3.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7152.619 E(kin)=4642.192 temperature=323.307 | | Etotal =-11794.811 grad(E)=27.509 E(BOND)=1629.925 E(ANGL)=1320.355 | | E(DIHE)=2256.057 E(IMPR)=253.045 E(VDW )=754.142 E(ELEC)=-18056.884 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=39.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7125.407 E(kin)=4680.827 temperature=325.998 | | Etotal =-11806.233 grad(E)=27.456 E(BOND)=1609.796 E(ANGL)=1314.063 | | E(DIHE)=2250.028 E(IMPR)=250.989 E(VDW )=716.964 E(ELEC)=-17995.132 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=39.243 | | 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)=37.067 E(kin)=32.098 temperature=2.235 | | Etotal =34.676 grad(E)=0.228 E(BOND)=26.807 E(ANGL)=27.055 | | E(DIHE)=5.711 E(IMPR)=11.611 E(VDW )=53.235 E(ELEC)=69.694 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6988.497 E(kin)=4705.517 temperature=327.718 | | Etotal =-11694.014 grad(E)=27.639 E(BOND)=1623.425 E(ANGL)=1335.774 | | E(DIHE)=2260.886 E(IMPR)=261.487 E(VDW )=701.406 E(ELEC)=-17921.692 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=36.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.673 E(kin)=48.214 temperature=3.358 | | Etotal =146.196 grad(E)=0.367 E(BOND)=36.936 E(ANGL)=39.108 | | E(DIHE)=13.544 E(IMPR)=20.426 E(VDW )=47.110 E(ELEC)=91.466 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=6.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7235.771 E(kin)=4693.640 temperature=326.890 | | Etotal =-11929.411 grad(E)=27.307 E(BOND)=1586.403 E(ANGL)=1281.754 | | E(DIHE)=2282.230 E(IMPR)=242.504 E(VDW )=814.655 E(ELEC)=-18174.684 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=29.203 | | 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)=-7170.183 E(kin)=4678.101 temperature=325.808 | | Etotal =-11848.284 grad(E)=27.411 E(BOND)=1612.263 E(ANGL)=1291.421 | | E(DIHE)=2274.830 E(IMPR)=248.052 E(VDW )=766.297 E(ELEC)=-18082.849 | | E(HARM)=0.000 E(CDIH)=9.046 E(NCS )=0.000 E(NOE )=32.655 | | 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)=29.985 E(kin)=27.353 temperature=1.905 | | Etotal =45.223 grad(E)=0.156 E(BOND)=23.071 E(ANGL)=24.722 | | E(DIHE)=9.574 E(IMPR)=9.104 E(VDW )=37.165 E(ELEC)=58.645 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=4.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7049.059 E(kin)=4696.378 temperature=327.081 | | Etotal =-11745.437 grad(E)=27.563 E(BOND)=1619.705 E(ANGL)=1320.990 | | E(DIHE)=2265.534 E(IMPR)=257.008 E(VDW )=723.036 E(ELEC)=-17975.411 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=35.382 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.754 E(kin)=44.341 temperature=3.088 | | Etotal =142.195 grad(E)=0.331 E(BOND)=33.386 E(ANGL)=40.749 | | E(DIHE)=14.002 E(IMPR)=18.598 E(VDW )=53.626 E(ELEC)=111.782 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=6.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7260.991 E(kin)=4674.314 temperature=325.544 | | Etotal =-11935.305 grad(E)=27.272 E(BOND)=1610.963 E(ANGL)=1242.908 | | E(DIHE)=2263.055 E(IMPR)=245.258 E(VDW )=918.241 E(ELEC)=-18257.285 | | E(HARM)=0.000 E(CDIH)=16.640 E(NCS )=0.000 E(NOE )=24.916 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7262.035 E(kin)=4668.863 temperature=325.165 | | Etotal =-11930.898 grad(E)=27.285 E(BOND)=1603.784 E(ANGL)=1283.775 | | E(DIHE)=2273.831 E(IMPR)=240.752 E(VDW )=840.219 E(ELEC)=-18215.017 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=31.737 | | 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)=16.390 E(kin)=30.220 temperature=2.105 | | Etotal =31.438 grad(E)=0.182 E(BOND)=37.068 E(ANGL)=23.936 | | E(DIHE)=9.297 E(IMPR)=9.495 E(VDW )=38.922 E(ELEC)=34.628 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=5.697 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7102.303 E(kin)=4689.499 temperature=326.602 | | Etotal =-11791.803 grad(E)=27.494 E(BOND)=1615.725 E(ANGL)=1311.686 | | E(DIHE)=2267.608 E(IMPR)=252.944 E(VDW )=752.332 E(ELEC)=-18035.312 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=34.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.469 E(kin)=42.952 temperature=2.991 | | Etotal =147.854 grad(E)=0.324 E(BOND)=35.029 E(ANGL)=40.599 | | E(DIHE)=13.474 E(IMPR)=18.207 E(VDW )=71.486 E(ELEC)=142.954 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=6.141 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.00833 -0.00685 0.02122 ang. mom. [amu A/ps] : 153285.45036 -91359.29506 5017.86686 kin. ener. [Kcal/mol] : 0.16311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-7498.686 E(kin)=4329.598 temperature=301.537 | | Etotal =-11828.284 grad(E)=27.329 E(BOND)=1585.451 E(ANGL)=1279.669 | | E(DIHE)=2263.055 E(IMPR)=341.029 E(VDW )=918.241 E(ELEC)=-18257.285 | | E(HARM)=0.000 E(CDIH)=16.640 E(NCS )=0.000 E(NOE )=24.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7892.119 E(kin)=4329.012 temperature=301.496 | | Etotal =-12221.131 grad(E)=26.719 E(BOND)=1555.954 E(ANGL)=1209.443 | | E(DIHE)=2263.117 E(IMPR)=219.482 E(VDW )=886.198 E(ELEC)=-18397.916 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=36.457 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7761.181 E(kin)=4355.901 temperature=303.369 | | Etotal =-12117.082 grad(E)=26.861 E(BOND)=1553.537 E(ANGL)=1253.410 | | E(DIHE)=2271.027 E(IMPR)=256.986 E(VDW )=843.351 E(ELEC)=-18336.430 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=32.185 | | 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)=132.134 E(kin)=39.359 temperature=2.741 | | Etotal =109.254 grad(E)=0.227 E(BOND)=26.911 E(ANGL)=25.068 | | E(DIHE)=6.081 E(IMPR)=26.773 E(VDW )=32.220 E(ELEC)=40.693 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=4.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8005.493 E(kin)=4325.850 temperature=301.276 | | Etotal =-12331.343 grad(E)=26.709 E(BOND)=1532.350 E(ANGL)=1227.585 | | E(DIHE)=2276.379 E(IMPR)=233.194 E(VDW )=760.075 E(ELEC)=-18402.980 | | E(HARM)=0.000 E(CDIH)=10.568 E(NCS )=0.000 E(NOE )=31.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7983.533 E(kin)=4321.735 temperature=300.989 | | Etotal =-12305.268 grad(E)=26.505 E(BOND)=1524.814 E(ANGL)=1218.352 | | E(DIHE)=2266.758 E(IMPR)=246.534 E(VDW )=842.625 E(ELEC)=-18447.120 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=34.924 | | 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)=31.288 E(kin)=26.625 temperature=1.854 | | Etotal =27.023 grad(E)=0.206 E(BOND)=19.844 E(ANGL)=19.332 | | E(DIHE)=5.071 E(IMPR)=11.509 E(VDW )=60.221 E(ELEC)=38.325 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=2.309 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7872.357 E(kin)=4338.818 temperature=302.179 | | Etotal =-12211.175 grad(E)=26.683 E(BOND)=1539.175 E(ANGL)=1235.881 | | E(DIHE)=2268.892 E(IMPR)=251.760 E(VDW )=842.988 E(ELEC)=-18391.775 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=33.555 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.899 E(kin)=37.694 temperature=2.625 | | Etotal =123.235 grad(E)=0.281 E(BOND)=27.663 E(ANGL)=28.431 | | E(DIHE)=5.992 E(IMPR)=21.259 E(VDW )=48.296 E(ELEC)=68.011 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8152.749 E(kin)=4321.118 temperature=300.946 | | Etotal =-12473.868 grad(E)=26.444 E(BOND)=1529.985 E(ANGL)=1189.469 | | E(DIHE)=2276.446 E(IMPR)=237.714 E(VDW )=914.329 E(ELEC)=-18665.058 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=34.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8073.578 E(kin)=4325.459 temperature=301.248 | | Etotal =-12399.037 grad(E)=26.396 E(BOND)=1524.673 E(ANGL)=1214.783 | | E(DIHE)=2262.088 E(IMPR)=231.050 E(VDW )=825.962 E(ELEC)=-18502.165 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=37.846 | | 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)=35.581 E(kin)=20.021 temperature=1.394 | | Etotal =44.433 grad(E)=0.170 E(BOND)=20.187 E(ANGL)=24.204 | | E(DIHE)=7.789 E(IMPR)=6.239 E(VDW )=60.468 E(ELEC)=87.476 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=7.781 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7939.430 E(kin)=4334.365 temperature=301.869 | | Etotal =-12273.795 grad(E)=26.587 E(BOND)=1534.341 E(ANGL)=1228.848 | | E(DIHE)=2266.624 E(IMPR)=244.857 E(VDW )=837.313 E(ELEC)=-18428.572 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=34.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.292 E(kin)=33.474 temperature=2.331 | | Etotal =136.475 grad(E)=0.284 E(BOND)=26.320 E(ANGL)=28.863 | | E(DIHE)=7.379 E(IMPR)=20.238 E(VDW )=53.275 E(ELEC)=91.336 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=5.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8082.832 E(kin)=4316.335 temperature=300.613 | | Etotal =-12399.167 grad(E)=26.457 E(BOND)=1532.009 E(ANGL)=1241.916 | | E(DIHE)=2262.333 E(IMPR)=220.002 E(VDW )=850.106 E(ELEC)=-18543.391 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=30.194 | | 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)=-8134.282 E(kin)=4298.905 temperature=299.399 | | Etotal =-12433.187 grad(E)=26.296 E(BOND)=1507.835 E(ANGL)=1206.845 | | E(DIHE)=2267.753 E(IMPR)=234.454 E(VDW )=829.198 E(ELEC)=-18521.585 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=34.816 | | 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)=35.767 E(kin)=27.978 temperature=1.949 | | Etotal =46.690 grad(E)=0.259 E(BOND)=24.828 E(ANGL)=24.350 | | E(DIHE)=6.171 E(IMPR)=8.297 E(VDW )=33.562 E(ELEC)=51.857 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=2.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7988.143 E(kin)=4325.500 temperature=301.251 | | Etotal =-12313.643 grad(E)=26.514 E(BOND)=1527.714 E(ANGL)=1223.347 | | E(DIHE)=2266.906 E(IMPR)=242.256 E(VDW )=835.284 E(ELEC)=-18451.825 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=34.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.038 E(kin)=35.663 temperature=2.484 | | Etotal =138.844 grad(E)=0.305 E(BOND)=28.380 E(ANGL)=29.391 | | E(DIHE)=7.113 E(IMPR)=18.566 E(VDW )=49.220 E(ELEC)=92.473 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=5.164 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.00731 0.03520 0.05864 ang. mom. [amu A/ps] : -10441.89768 54745.21085 -72312.86347 kin. ener. [Kcal/mol] : 1.36169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-8415.008 E(kin)=3903.762 temperature=271.879 | | Etotal =-12318.770 grad(E)=26.582 E(BOND)=1508.217 E(ANGL)=1280.096 | | E(DIHE)=2262.333 E(IMPR)=286.013 E(VDW )=850.106 E(ELEC)=-18543.391 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=30.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8767.491 E(kin)=3971.108 temperature=276.569 | | Etotal =-12738.599 grad(E)=25.664 E(BOND)=1450.347 E(ANGL)=1115.831 | | E(DIHE)=2263.359 E(IMPR)=222.537 E(VDW )=840.487 E(ELEC)=-18674.411 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=37.085 | | 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)=-8629.831 E(kin)=3993.047 temperature=278.097 | | Etotal =-12622.879 grad(E)=25.920 E(BOND)=1480.044 E(ANGL)=1161.092 | | E(DIHE)=2270.145 E(IMPR)=231.810 E(VDW )=798.521 E(ELEC)=-18604.475 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=34.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.005 E(kin)=42.687 temperature=2.973 | | Etotal =110.297 grad(E)=0.346 E(BOND)=31.842 E(ANGL)=34.861 | | E(DIHE)=4.571 E(IMPR)=13.705 E(VDW )=17.225 E(ELEC)=53.265 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8920.012 E(kin)=3990.290 temperature=277.905 | | Etotal =-12910.302 grad(E)=25.320 E(BOND)=1450.888 E(ANGL)=1128.044 | | E(DIHE)=2274.211 E(IMPR)=224.938 E(VDW )=912.134 E(ELEC)=-18942.570 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=34.548 | | 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)=-8864.246 E(kin)=3967.678 temperature=276.331 | | Etotal =-12831.924 grad(E)=25.529 E(BOND)=1453.004 E(ANGL)=1136.087 | | E(DIHE)=2262.339 E(IMPR)=229.391 E(VDW )=884.435 E(ELEC)=-18841.160 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=35.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.738 E(kin)=26.741 temperature=1.862 | | Etotal =50.483 grad(E)=0.197 E(BOND)=23.140 E(ANGL)=18.637 | | E(DIHE)=6.172 E(IMPR)=6.472 E(VDW )=39.305 E(ELEC)=82.880 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=5.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8747.039 E(kin)=3980.362 temperature=277.214 | | Etotal =-12727.401 grad(E)=25.725 E(BOND)=1466.524 E(ANGL)=1148.589 | | E(DIHE)=2266.242 E(IMPR)=230.601 E(VDW )=841.478 E(ELEC)=-18722.818 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=35.019 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.485 E(kin)=37.809 temperature=2.633 | | Etotal =135.211 grad(E)=0.343 E(BOND)=30.943 E(ANGL)=30.621 | | E(DIHE)=6.688 E(IMPR)=10.785 E(VDW )=52.594 E(ELEC)=137.324 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=4.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9021.216 E(kin)=4000.554 temperature=278.620 | | Etotal =-13021.770 grad(E)=25.273 E(BOND)=1412.217 E(ANGL)=1132.467 | | E(DIHE)=2258.955 E(IMPR)=207.832 E(VDW )=1003.249 E(ELEC)=-19076.214 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=35.731 | | 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)=-8964.934 E(kin)=3961.764 temperature=275.919 | | Etotal =-12926.698 grad(E)=25.358 E(BOND)=1447.030 E(ANGL)=1127.229 | | E(DIHE)=2270.264 E(IMPR)=225.792 E(VDW )=963.635 E(ELEC)=-19003.123 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=34.561 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.082 E(kin)=28.504 temperature=1.985 | | Etotal =39.079 grad(E)=0.148 E(BOND)=24.213 E(ANGL)=22.688 | | E(DIHE)=6.247 E(IMPR)=8.259 E(VDW )=38.168 E(ELEC)=58.124 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8819.670 E(kin)=3974.163 temperature=276.782 | | Etotal =-12793.833 grad(E)=25.602 E(BOND)=1460.026 E(ANGL)=1141.469 | | E(DIHE)=2267.583 E(IMPR)=228.998 E(VDW )=882.197 E(ELEC)=-18816.253 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=34.866 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.033 E(kin)=36.065 temperature=2.512 | | Etotal =146.709 grad(E)=0.340 E(BOND)=30.302 E(ANGL)=29.968 | | E(DIHE)=6.814 E(IMPR)=10.267 E(VDW )=75.138 E(ELEC)=176.517 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=3.834 | | 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 613850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9088.083 E(kin)=3930.154 temperature=273.717 | | Etotal =-13018.236 grad(E)=25.171 E(BOND)=1451.691 E(ANGL)=1104.545 | | E(DIHE)=2244.744 E(IMPR)=252.460 E(VDW )=946.054 E(ELEC)=-19054.055 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=29.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9054.396 E(kin)=3954.709 temperature=275.427 | | Etotal =-13009.105 grad(E)=25.218 E(BOND)=1433.651 E(ANGL)=1099.571 | | E(DIHE)=2260.622 E(IMPR)=230.737 E(VDW )=950.582 E(ELEC)=-19027.951 | | E(HARM)=0.000 E(CDIH)=8.676 E(NCS )=0.000 E(NOE )=35.006 | | 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)=20.042 E(kin)=27.314 temperature=1.902 | | Etotal =33.294 grad(E)=0.222 E(BOND)=21.528 E(ANGL)=21.777 | | E(DIHE)=6.685 E(IMPR)=12.028 E(VDW )=21.471 E(ELEC)=46.207 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=2.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8878.352 E(kin)=3969.300 temperature=276.443 | | Etotal =-12847.651 grad(E)=25.506 E(BOND)=1453.432 E(ANGL)=1130.995 | | E(DIHE)=2265.842 E(IMPR)=229.433 E(VDW )=899.293 E(ELEC)=-18869.177 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=34.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.159 E(kin)=35.114 temperature=2.446 | | Etotal =158.458 grad(E)=0.356 E(BOND)=30.577 E(ANGL)=33.485 | | E(DIHE)=7.421 E(IMPR)=10.761 E(VDW )=72.294 E(ELEC)=179.738 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=3.544 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.00437 -0.00197 0.00260 ang. mom. [amu A/ps] : 91958.70046 -99920.17264-111393.90837 kin. ener. [Kcal/mol] : 0.00857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-9290.962 E(kin)=3636.585 temperature=253.271 | | Etotal =-12927.547 grad(E)=25.496 E(BOND)=1430.067 E(ANGL)=1140.003 | | E(DIHE)=2244.744 E(IMPR)=329.316 E(VDW )=946.054 E(ELEC)=-19054.055 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=29.598 | | 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 616201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9714.597 E(kin)=3595.104 temperature=250.383 | | Etotal =-13309.702 grad(E)=24.640 E(BOND)=1429.251 E(ANGL)=1031.004 | | E(DIHE)=2246.804 E(IMPR)=229.464 E(VDW )=1035.884 E(ELEC)=-19322.538 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=32.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9540.680 E(kin)=3640.673 temperature=253.556 | | Etotal =-13181.353 grad(E)=24.868 E(BOND)=1417.788 E(ANGL)=1059.838 | | E(DIHE)=2249.153 E(IMPR)=231.841 E(VDW )=967.909 E(ELEC)=-19148.073 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=32.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.182 E(kin)=30.822 temperature=2.147 | | Etotal =107.926 grad(E)=0.249 E(BOND)=27.217 E(ANGL)=25.928 | | E(DIHE)=5.504 E(IMPR)=19.519 E(VDW )=17.636 E(ELEC)=73.172 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=2.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9886.126 E(kin)=3580.158 temperature=249.342 | | Etotal =-13466.284 grad(E)=24.395 E(BOND)=1423.371 E(ANGL)=1022.924 | | E(DIHE)=2253.758 E(IMPR)=214.261 E(VDW )=1064.354 E(ELEC)=-19486.803 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=35.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9810.788 E(kin)=3610.245 temperature=251.437 | | Etotal =-13421.034 grad(E)=24.426 E(BOND)=1397.611 E(ANGL)=1029.218 | | E(DIHE)=2255.869 E(IMPR)=217.227 E(VDW )=1061.236 E(ELEC)=-19426.610 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=35.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.100 E(kin)=23.587 temperature=1.643 | | Etotal =61.553 grad(E)=0.154 E(BOND)=22.596 E(ANGL)=15.172 | | E(DIHE)=9.431 E(IMPR)=13.213 E(VDW )=7.291 E(ELEC)=51.403 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=1.551 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9675.734 E(kin)=3625.459 temperature=252.497 | | Etotal =-13301.193 grad(E)=24.647 E(BOND)=1407.699 E(ANGL)=1044.528 | | E(DIHE)=2252.511 E(IMPR)=224.534 E(VDW )=1014.572 E(ELEC)=-19287.342 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=34.170 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.229 E(kin)=31.379 temperature=2.185 | | Etotal =148.594 grad(E)=0.303 E(BOND)=26.971 E(ANGL)=26.184 | | E(DIHE)=8.420 E(IMPR)=18.198 E(VDW )=48.575 E(ELEC)=152.951 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=2.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9952.521 E(kin)=3591.071 temperature=250.102 | | Etotal =-13543.592 grad(E)=24.306 E(BOND)=1387.060 E(ANGL)=1017.052 | | E(DIHE)=2266.628 E(IMPR)=194.858 E(VDW )=1016.181 E(ELEC)=-19465.917 | | E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=30.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9909.297 E(kin)=3598.186 temperature=250.597 | | Etotal =-13507.483 grad(E)=24.236 E(BOND)=1382.287 E(ANGL)=1008.840 | | E(DIHE)=2257.596 E(IMPR)=207.027 E(VDW )=1009.562 E(ELEC)=-19412.008 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=31.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.312 E(kin)=22.910 temperature=1.596 | | Etotal =31.391 grad(E)=0.171 E(BOND)=18.137 E(ANGL)=14.780 | | E(DIHE)=6.287 E(IMPR)=12.302 E(VDW )=27.655 E(ELEC)=33.998 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=2.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9753.588 E(kin)=3616.368 temperature=251.863 | | Etotal =-13369.956 grad(E)=24.510 E(BOND)=1399.229 E(ANGL)=1032.632 | | E(DIHE)=2254.206 E(IMPR)=218.698 E(VDW )=1012.902 E(ELEC)=-19328.897 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=33.207 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.123 E(kin)=31.570 temperature=2.199 | | Etotal =156.542 grad(E)=0.329 E(BOND)=27.168 E(ANGL)=28.512 | | E(DIHE)=8.135 E(IMPR)=18.421 E(VDW )=42.820 E(ELEC)=139.410 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=2.716 | | 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 621061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9976.477 E(kin)=3560.567 temperature=247.977 | | Etotal =-13537.044 grad(E)=24.286 E(BOND)=1397.305 E(ANGL)=1016.771 | | E(DIHE)=2255.155 E(IMPR)=201.250 E(VDW )=1058.585 E(ELEC)=-19502.463 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=30.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9973.274 E(kin)=3591.420 temperature=250.126 | | Etotal =-13564.695 grad(E)=24.152 E(BOND)=1384.584 E(ANGL)=1024.102 | | E(DIHE)=2251.719 E(IMPR)=196.503 E(VDW )=1035.937 E(ELEC)=-19496.929 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=32.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.429 E(kin)=21.722 temperature=1.513 | | Etotal =22.784 grad(E)=0.185 E(BOND)=26.339 E(ANGL)=21.262 | | E(DIHE)=9.248 E(IMPR)=7.101 E(VDW )=18.105 E(ELEC)=35.469 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=1.211 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9808.510 E(kin)=3610.131 temperature=251.429 | | Etotal =-13418.641 grad(E)=24.420 E(BOND)=1395.567 E(ANGL)=1030.499 | | E(DIHE)=2253.584 E(IMPR)=213.150 E(VDW )=1018.661 E(ELEC)=-19370.905 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=32.946 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.117 E(kin)=31.339 temperature=2.183 | | Etotal =160.060 grad(E)=0.338 E(BOND)=27.699 E(ANGL)=27.136 | | E(DIHE)=8.496 E(IMPR)=18.960 E(VDW )=39.454 E(ELEC)=142.073 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.00201 0.01286 -0.01506 ang. mom. [amu A/ps] :-152722.16028 98646.97177 -41807.23271 kin. ener. [Kcal/mol] : 0.11406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-10227.046 E(kin)=3238.659 temperature=225.558 | | Etotal =-13465.704 grad(E)=24.686 E(BOND)=1375.271 E(ANGL)=1050.389 | | E(DIHE)=2255.155 E(IMPR)=261.004 E(VDW )=1058.585 E(ELEC)=-19502.463 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=30.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10673.419 E(kin)=3252.256 temperature=226.505 | | Etotal =-13925.675 grad(E)=23.649 E(BOND)=1315.335 E(ANGL)=940.899 | | E(DIHE)=2250.764 E(IMPR)=179.599 E(VDW )=1036.876 E(ELEC)=-19681.917 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=28.507 | | 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)=-10516.371 E(kin)=3285.452 temperature=228.817 | | Etotal =-13801.823 grad(E)=23.856 E(BOND)=1345.990 E(ANGL)=971.695 | | E(DIHE)=2247.866 E(IMPR)=198.354 E(VDW )=1021.485 E(ELEC)=-19625.437 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.094 E(kin)=35.197 temperature=2.451 | | Etotal =112.555 grad(E)=0.284 E(BOND)=25.060 E(ANGL)=40.009 | | E(DIHE)=4.666 E(IMPR)=12.254 E(VDW )=11.613 E(ELEC)=49.279 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=3.030 | | 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 621690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10755.357 E(kin)=3246.360 temperature=226.094 | | Etotal =-14001.717 grad(E)=23.453 E(BOND)=1353.473 E(ANGL)=914.662 | | E(DIHE)=2252.282 E(IMPR)=200.016 E(VDW )=1128.775 E(ELEC)=-19895.993 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=38.292 | | 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)=-10705.363 E(kin)=3240.675 temperature=225.698 | | Etotal =-13946.038 grad(E)=23.509 E(BOND)=1319.553 E(ANGL)=934.805 | | E(DIHE)=2249.073 E(IMPR)=189.879 E(VDW )=1059.956 E(ELEC)=-19740.591 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=34.320 | | 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)=18.628 E(kin)=25.346 temperature=1.765 | | Etotal =33.456 grad(E)=0.157 E(BOND)=14.199 E(ANGL)=13.248 | | E(DIHE)=8.235 E(IMPR)=7.725 E(VDW )=39.525 E(ELEC)=72.509 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=2.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10610.867 E(kin)=3263.063 temperature=227.257 | | Etotal =-13873.931 grad(E)=23.683 E(BOND)=1332.772 E(ANGL)=953.250 | | E(DIHE)=2248.469 E(IMPR)=194.117 E(VDW )=1040.720 E(ELEC)=-19683.014 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=33.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.028 E(kin)=37.972 temperature=2.645 | | Etotal =109.971 grad(E)=0.288 E(BOND)=24.280 E(ANGL)=35.048 | | E(DIHE)=6.720 E(IMPR)=11.085 E(VDW )=34.908 E(ELEC)=84.606 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=2.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10816.342 E(kin)=3256.801 temperature=226.821 | | Etotal =-14073.143 grad(E)=23.237 E(BOND)=1325.880 E(ANGL)=933.222 | | E(DIHE)=2227.787 E(IMPR)=184.417 E(VDW )=1112.662 E(ELEC)=-19901.388 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=37.043 | | 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)=-10806.969 E(kin)=3238.194 temperature=225.525 | | Etotal =-14045.163 grad(E)=23.323 E(BOND)=1312.581 E(ANGL)=911.980 | | E(DIHE)=2249.083 E(IMPR)=189.071 E(VDW )=1117.365 E(ELEC)=-19867.455 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=34.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.782 E(kin)=17.966 temperature=1.251 | | Etotal =19.289 grad(E)=0.130 E(BOND)=17.740 E(ANGL)=19.094 | | E(DIHE)=10.367 E(IMPR)=9.187 E(VDW )=15.487 E(ELEC)=30.153 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10676.234 E(kin)=3254.774 temperature=226.680 | | Etotal =-13931.008 grad(E)=23.563 E(BOND)=1326.041 E(ANGL)=939.493 | | E(DIHE)=2248.674 E(IMPR)=192.435 E(VDW )=1066.268 E(ELEC)=-19744.494 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=33.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.537 E(kin)=34.731 temperature=2.419 | | Etotal =121.252 grad(E)=0.299 E(BOND)=24.259 E(ANGL)=36.317 | | E(DIHE)=8.125 E(IMPR)=10.757 E(VDW )=46.880 E(ELEC)=112.405 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10863.610 E(kin)=3229.530 temperature=224.922 | | Etotal =-14093.139 grad(E)=23.175 E(BOND)=1334.808 E(ANGL)=948.385 | | E(DIHE)=2252.998 E(IMPR)=198.001 E(VDW )=1097.338 E(ELEC)=-19959.780 | | E(HARM)=0.000 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=23.622 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10860.945 E(kin)=3235.810 temperature=225.359 | | Etotal =-14096.755 grad(E)=23.203 E(BOND)=1312.929 E(ANGL)=918.084 | | E(DIHE)=2251.893 E(IMPR)=188.589 E(VDW )=1136.934 E(ELEC)=-19944.334 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=31.918 | | 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)=16.403 E(kin)=20.212 temperature=1.408 | | Etotal =20.644 grad(E)=0.173 E(BOND)=22.596 E(ANGL)=20.021 | | E(DIHE)=12.124 E(IMPR)=6.780 E(VDW )=30.502 E(ELEC)=38.724 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=4.815 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10722.412 E(kin)=3250.033 temperature=226.350 | | Etotal =-13972.445 grad(E)=23.473 E(BOND)=1322.763 E(ANGL)=934.141 | | E(DIHE)=2249.479 E(IMPR)=191.473 E(VDW )=1083.935 E(ELEC)=-19794.454 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=33.392 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.500 E(kin)=32.776 temperature=2.283 | | Etotal =127.609 grad(E)=0.315 E(BOND)=24.521 E(ANGL)=34.283 | | E(DIHE)=9.392 E(IMPR)=10.052 E(VDW )=53.077 E(ELEC)=131.678 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=3.877 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.03587 0.01322 -0.00358 ang. mom. [amu A/ps] : -48934.67169 62506.90354-209999.37801 kin. ener. [Kcal/mol] : 0.42437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-11212.579 E(kin)=2852.600 temperature=198.670 | | Etotal =-14065.179 grad(E)=23.286 E(BOND)=1315.601 E(ANGL)=980.284 | | E(DIHE)=2252.998 E(IMPR)=213.270 E(VDW )=1097.338 E(ELEC)=-19959.780 | | E(HARM)=0.000 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=23.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11533.269 E(kin)=2905.613 temperature=202.363 | | Etotal =-14438.882 grad(E)=22.088 E(BOND)=1229.961 E(ANGL)=842.102 | | E(DIHE)=2241.362 E(IMPR)=183.535 E(VDW )=1164.144 E(ELEC)=-20134.494 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=29.292 | | 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)=-11426.547 E(kin)=2911.498 temperature=202.772 | | Etotal =-14338.045 grad(E)=22.437 E(BOND)=1251.775 E(ANGL)=875.507 | | E(DIHE)=2248.831 E(IMPR)=184.085 E(VDW )=1143.434 E(ELEC)=-20085.704 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=36.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.021 E(kin)=33.641 temperature=2.343 | | Etotal =87.313 grad(E)=0.254 E(BOND)=30.110 E(ANGL)=27.836 | | E(DIHE)=5.055 E(IMPR)=9.984 E(VDW )=20.998 E(ELEC)=71.953 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=6.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11678.297 E(kin)=2871.344 temperature=199.976 | | Etotal =-14549.642 grad(E)=22.107 E(BOND)=1228.242 E(ANGL)=812.758 | | E(DIHE)=2263.745 E(IMPR)=176.338 E(VDW )=1197.621 E(ELEC)=-20277.934 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=39.516 | | 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)=-11613.201 E(kin)=2889.093 temperature=201.212 | | Etotal =-14502.295 grad(E)=22.094 E(BOND)=1235.277 E(ANGL)=836.268 | | E(DIHE)=2253.440 E(IMPR)=175.222 E(VDW )=1195.385 E(ELEC)=-20237.657 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=33.416 | | 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)=48.482 E(kin)=20.270 temperature=1.412 | | Etotal =49.756 grad(E)=0.165 E(BOND)=21.577 E(ANGL)=16.803 | | E(DIHE)=6.624 E(IMPR)=6.220 E(VDW )=17.573 E(ELEC)=64.759 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=3.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11519.874 E(kin)=2900.296 temperature=201.992 | | Etotal =-14420.170 grad(E)=22.265 E(BOND)=1243.526 E(ANGL)=855.887 | | E(DIHE)=2251.135 E(IMPR)=179.654 E(VDW )=1169.410 E(ELEC)=-20161.681 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=35.008 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.521 E(kin)=29.946 temperature=2.086 | | Etotal =108.600 grad(E)=0.274 E(BOND)=27.461 E(ANGL)=30.225 | | E(DIHE)=6.326 E(IMPR)=9.425 E(VDW )=32.397 E(ELEC)=102.264 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=5.425 | | 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 627938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11679.792 E(kin)=2859.557 temperature=199.155 | | Etotal =-14539.349 grad(E)=21.987 E(BOND)=1223.460 E(ANGL)=830.717 | | E(DIHE)=2246.765 E(IMPR)=194.675 E(VDW )=1246.112 E(ELEC)=-20316.524 | | E(HARM)=0.000 E(CDIH)=10.677 E(NCS )=0.000 E(NOE )=24.771 | | 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)=-11690.763 E(kin)=2871.162 temperature=199.963 | | Etotal =-14561.925 grad(E)=21.986 E(BOND)=1223.264 E(ANGL)=837.199 | | E(DIHE)=2256.178 E(IMPR)=180.667 E(VDW )=1223.247 E(ELEC)=-20325.357 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=35.340 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.599 E(kin)=14.698 temperature=1.024 | | Etotal =16.135 grad(E)=0.135 E(BOND)=17.278 E(ANGL)=16.416 | | E(DIHE)=6.160 E(IMPR)=7.072 E(VDW )=16.239 E(ELEC)=28.160 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.611 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11576.837 E(kin)=2890.585 temperature=201.316 | | Etotal =-14467.422 grad(E)=22.172 E(BOND)=1236.772 E(ANGL)=849.658 | | E(DIHE)=2252.816 E(IMPR)=179.991 E(VDW )=1187.355 E(ELEC)=-20216.239 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=35.119 | | 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)=129.791 E(kin)=29.300 temperature=2.041 | | Etotal =111.422 grad(E)=0.271 E(BOND)=26.334 E(ANGL)=27.865 | | E(DIHE)=6.707 E(IMPR)=8.724 E(VDW )=37.838 E(ELEC)=114.846 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=4.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11700.227 E(kin)=2873.678 temperature=200.138 | | Etotal =-14573.905 grad(E)=22.029 E(BOND)=1239.722 E(ANGL)=860.079 | | E(DIHE)=2248.745 E(IMPR)=182.715 E(VDW )=1212.736 E(ELEC)=-20359.886 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=33.738 | | 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)=-11678.743 E(kin)=2874.803 temperature=200.217 | | Etotal =-14553.547 grad(E)=22.029 E(BOND)=1232.134 E(ANGL)=862.669 | | E(DIHE)=2248.645 E(IMPR)=177.514 E(VDW )=1236.083 E(ELEC)=-20349.657 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=31.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.484 E(kin)=18.497 temperature=1.288 | | Etotal =21.725 grad(E)=0.165 E(BOND)=24.861 E(ANGL)=23.126 | | E(DIHE)=4.234 E(IMPR)=7.076 E(VDW )=28.432 E(ELEC)=31.979 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=3.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11602.314 E(kin)=2886.639 temperature=201.041 | | Etotal =-14488.953 grad(E)=22.136 E(BOND)=1235.613 E(ANGL)=852.911 | | E(DIHE)=2251.773 E(IMPR)=179.372 E(VDW )=1199.537 E(ELEC)=-20249.594 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=34.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.890 E(kin)=27.859 temperature=1.940 | | Etotal =104.019 grad(E)=0.257 E(BOND)=26.051 E(ANGL)=27.346 | | E(DIHE)=6.440 E(IMPR)=8.412 E(VDW )=41.486 E(ELEC)=116.126 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=4.927 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.02594 0.00556 0.00024 ang. mom. [amu A/ps] : 8919.23180 88715.77351 -15459.86464 kin. ener. [Kcal/mol] : 0.20262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-12076.502 E(kin)=2478.941 temperature=172.647 | | Etotal =-14555.443 grad(E)=22.082 E(BOND)=1223.123 E(ANGL)=888.806 | | E(DIHE)=2248.745 E(IMPR)=189.049 E(VDW )=1212.736 E(ELEC)=-20359.886 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=33.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12395.191 E(kin)=2530.551 temperature=176.241 | | Etotal =-14925.743 grad(E)=20.929 E(BOND)=1172.936 E(ANGL)=765.815 | | E(DIHE)=2245.819 E(IMPR)=167.734 E(VDW )=1226.519 E(ELEC)=-20535.503 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=23.792 | | 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)=-12269.533 E(kin)=2552.332 temperature=177.758 | | Etotal =-14821.865 grad(E)=21.249 E(BOND)=1165.763 E(ANGL)=795.560 | | E(DIHE)=2248.324 E(IMPR)=175.106 E(VDW )=1193.273 E(ELEC)=-20435.947 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=29.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.992 E(kin)=25.584 temperature=1.782 | | Etotal =90.780 grad(E)=0.260 E(BOND)=20.414 E(ANGL)=32.598 | | E(DIHE)=3.295 E(IMPR)=8.329 E(VDW )=19.893 E(ELEC)=53.057 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=2.589 | | 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 632342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12492.738 E(kin)=2491.773 temperature=173.541 | | Etotal =-14984.511 grad(E)=20.810 E(BOND)=1150.323 E(ANGL)=761.038 | | E(DIHE)=2248.478 E(IMPR)=170.405 E(VDW )=1349.341 E(ELEC)=-20704.481 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=35.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12451.620 E(kin)=2523.449 temperature=175.747 | | Etotal =-14975.068 grad(E)=20.895 E(BOND)=1153.434 E(ANGL)=757.620 | | E(DIHE)=2250.624 E(IMPR)=171.361 E(VDW )=1291.579 E(ELEC)=-20638.258 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=31.489 | | 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)=41.698 E(kin)=23.054 temperature=1.606 | | Etotal =43.448 grad(E)=0.134 E(BOND)=22.847 E(ANGL)=17.163 | | E(DIHE)=2.529 E(IMPR)=5.416 E(VDW )=33.439 E(ELEC)=72.967 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=2.813 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12360.576 E(kin)=2537.890 temperature=176.752 | | Etotal =-14898.467 grad(E)=21.072 E(BOND)=1159.599 E(ANGL)=776.590 | | E(DIHE)=2249.474 E(IMPR)=173.234 E(VDW )=1242.426 E(ELEC)=-20537.102 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=30.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.687 E(kin)=28.312 temperature=1.972 | | Etotal =104.557 grad(E)=0.272 E(BOND)=22.525 E(ANGL)=32.225 | | E(DIHE)=3.154 E(IMPR)=7.271 E(VDW )=56.329 E(ELEC)=119.591 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=2.815 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12535.643 E(kin)=2512.332 temperature=174.972 | | Etotal =-15047.975 grad(E)=20.600 E(BOND)=1128.236 E(ANGL)=740.032 | | E(DIHE)=2233.102 E(IMPR)=175.859 E(VDW )=1292.782 E(ELEC)=-20654.736 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=31.263 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12511.155 E(kin)=2518.586 temperature=175.408 | | Etotal =-15029.741 grad(E)=20.739 E(BOND)=1152.107 E(ANGL)=748.030 | | E(DIHE)=2248.049 E(IMPR)=162.735 E(VDW )=1310.636 E(ELEC)=-20693.061 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=35.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.649 E(kin)=11.837 temperature=0.824 | | Etotal =18.245 grad(E)=0.100 E(BOND)=16.780 E(ANGL)=10.863 | | E(DIHE)=6.376 E(IMPR)=5.896 E(VDW )=14.900 E(ELEC)=21.551 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=1.761 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12410.769 E(kin)=2531.456 temperature=176.304 | | Etotal =-14942.225 grad(E)=20.961 E(BOND)=1157.102 E(ANGL)=767.070 | | E(DIHE)=2248.999 E(IMPR)=169.734 E(VDW )=1265.163 E(ELEC)=-20589.089 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=32.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.781 E(kin)=25.766 temperature=1.795 | | Etotal =105.965 grad(E)=0.278 E(BOND)=21.085 E(ANGL)=30.214 | | E(DIHE)=4.542 E(IMPR)=8.445 E(VDW )=56.774 E(ELEC)=122.860 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12523.981 E(kin)=2514.032 temperature=175.091 | | Etotal =-15038.014 grad(E)=20.776 E(BOND)=1118.968 E(ANGL)=778.240 | | E(DIHE)=2252.388 E(IMPR)=168.393 E(VDW )=1293.276 E(ELEC)=-20691.602 | | E(HARM)=0.000 E(CDIH)=9.647 E(NCS )=0.000 E(NOE )=32.676 | | 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)=-12529.430 E(kin)=2511.727 temperature=174.930 | | Etotal =-15041.157 grad(E)=20.699 E(BOND)=1144.066 E(ANGL)=755.121 | | E(DIHE)=2242.524 E(IMPR)=163.198 E(VDW )=1296.111 E(ELEC)=-20681.414 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=32.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.633 E(kin)=13.859 temperature=0.965 | | Etotal =13.631 grad(E)=0.116 E(BOND)=19.337 E(ANGL)=12.748 | | E(DIHE)=4.477 E(IMPR)=4.706 E(VDW )=9.112 E(ELEC)=21.035 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=2.263 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12440.434 E(kin)=2526.523 temperature=175.961 | | Etotal =-14966.958 grad(E)=20.896 E(BOND)=1153.843 E(ANGL)=764.083 | | E(DIHE)=2247.380 E(IMPR)=168.100 E(VDW )=1272.900 E(ELEC)=-20612.170 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=32.321 | | 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)=117.339 E(kin)=24.878 temperature=1.733 | | Etotal =101.504 grad(E)=0.272 E(BOND)=21.419 E(ANGL)=27.424 | | E(DIHE)=5.324 E(IMPR)=8.188 E(VDW )=51.164 E(ELEC)=114.148 | | E(HARM)=0.000 E(CDIH)=1.641 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.00712 0.00092 0.02696 ang. mom. [amu A/ps] : -49237.17111 -14535.87767 32887.17597 kin. ener. [Kcal/mol] : 0.22399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-12868.253 E(kin)=2143.388 temperature=149.277 | | Etotal =-15011.641 grad(E)=20.945 E(BOND)=1110.931 E(ANGL)=805.424 | | E(DIHE)=2252.388 E(IMPR)=175.619 E(VDW )=1293.276 E(ELEC)=-20691.602 | | E(HARM)=0.000 E(CDIH)=9.647 E(NCS )=0.000 E(NOE )=32.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13240.890 E(kin)=2177.175 temperature=151.630 | | Etotal =-15418.065 grad(E)=19.462 E(BOND)=1072.067 E(ANGL)=692.022 | | E(DIHE)=2247.449 E(IMPR)=144.251 E(VDW )=1278.930 E(ELEC)=-20888.455 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=29.110 | | 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)=-13095.159 E(kin)=2199.595 temperature=153.192 | | Etotal =-15294.754 grad(E)=19.754 E(BOND)=1085.842 E(ANGL)=702.112 | | E(DIHE)=2248.761 E(IMPR)=155.094 E(VDW )=1265.959 E(ELEC)=-20790.799 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=31.807 | | 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)=116.065 E(kin)=23.411 temperature=1.630 | | Etotal =100.286 grad(E)=0.298 E(BOND)=23.226 E(ANGL)=25.196 | | E(DIHE)=3.081 E(IMPR)=5.720 E(VDW )=16.116 E(ELEC)=65.877 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13371.762 E(kin)=2141.911 temperature=149.174 | | Etotal =-15513.673 grad(E)=19.290 E(BOND)=1063.403 E(ANGL)=672.865 | | E(DIHE)=2250.069 E(IMPR)=148.763 E(VDW )=1355.663 E(ELEC)=-21041.778 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=31.561 | | 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)=-13309.858 E(kin)=2168.889 temperature=151.053 | | Etotal =-15478.747 grad(E)=19.293 E(BOND)=1075.134 E(ANGL)=666.858 | | E(DIHE)=2250.513 E(IMPR)=145.976 E(VDW )=1363.503 E(ELEC)=-21019.525 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=32.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.563 E(kin)=11.765 temperature=0.819 | | Etotal =36.829 grad(E)=0.139 E(BOND)=15.610 E(ANGL)=12.372 | | E(DIHE)=4.794 E(IMPR)=6.070 E(VDW )=34.460 E(ELEC)=46.191 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=1.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13202.509 E(kin)=2184.242 temperature=152.122 | | Etotal =-15386.750 grad(E)=19.524 E(BOND)=1080.488 E(ANGL)=684.485 | | E(DIHE)=2249.637 E(IMPR)=150.535 E(VDW )=1314.731 E(ELEC)=-20905.162 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=32.252 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.579 E(kin)=24.062 temperature=1.676 | | Etotal =119.039 grad(E)=0.327 E(BOND)=20.499 E(ANGL)=26.546 | | E(DIHE)=4.124 E(IMPR)=7.454 E(VDW )=55.698 E(ELEC)=127.732 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13348.039 E(kin)=2156.598 temperature=150.197 | | Etotal =-15504.637 grad(E)=19.176 E(BOND)=1077.280 E(ANGL)=660.956 | | E(DIHE)=2243.138 E(IMPR)=142.104 E(VDW )=1356.072 E(ELEC)=-21023.109 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=29.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13356.664 E(kin)=2151.163 temperature=149.819 | | Etotal =-15507.827 grad(E)=19.208 E(BOND)=1066.140 E(ANGL)=664.649 | | E(DIHE)=2251.848 E(IMPR)=144.596 E(VDW )=1362.730 E(ELEC)=-21034.932 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=30.332 | | 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)=11.164 E(kin)=16.332 temperature=1.137 | | Etotal =18.298 grad(E)=0.170 E(BOND)=12.642 E(ANGL)=14.453 | | E(DIHE)=3.577 E(IMPR)=3.475 E(VDW )=6.745 E(ELEC)=12.962 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13253.894 E(kin)=2173.215 temperature=151.354 | | Etotal =-15427.109 grad(E)=19.418 E(BOND)=1075.705 E(ANGL)=677.873 | | E(DIHE)=2250.374 E(IMPR)=148.555 E(VDW )=1330.731 E(ELEC)=-20948.419 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=31.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.944 E(kin)=26.796 temperature=1.866 | | Etotal =113.208 grad(E)=0.321 E(BOND)=19.472 E(ANGL)=25.037 | | E(DIHE)=4.085 E(IMPR)=6.993 E(VDW )=50.944 E(ELEC)=121.142 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=3.022 | | 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 636788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13351.274 E(kin)=2141.143 temperature=149.121 | | Etotal =-15492.417 grad(E)=19.140 E(BOND)=1078.893 E(ANGL)=677.969 | | E(DIHE)=2244.078 E(IMPR)=161.890 E(VDW )=1344.101 E(ELEC)=-21034.289 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=29.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13351.299 E(kin)=2153.595 temperature=149.988 | | Etotal =-15504.894 grad(E)=19.218 E(BOND)=1068.061 E(ANGL)=670.493 | | E(DIHE)=2243.080 E(IMPR)=147.191 E(VDW )=1334.142 E(ELEC)=-21005.185 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=30.765 | | 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)=10.794 E(kin)=16.304 temperature=1.136 | | Etotal =18.926 grad(E)=0.210 E(BOND)=9.730 E(ANGL)=14.127 | | E(DIHE)=2.612 E(IMPR)=5.185 E(VDW )=14.246 E(ELEC)=14.026 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13278.245 E(kin)=2168.310 temperature=151.013 | | Etotal =-15446.555 grad(E)=19.368 E(BOND)=1073.794 E(ANGL)=676.028 | | E(DIHE)=2248.551 E(IMPR)=148.214 E(VDW )=1331.584 E(ELEC)=-20962.610 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=31.400 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.547 E(kin)=26.022 temperature=1.812 | | Etotal =104.096 grad(E)=0.310 E(BOND)=17.861 E(ANGL)=23.027 | | E(DIHE)=4.919 E(IMPR)=6.614 E(VDW )=44.715 E(ELEC)=107.981 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=2.988 | | 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] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.00669 0.00385 0.00430 ang. mom. [amu A/ps] : 54266.37992 196777.10499 -2861.20848 kin. ener. [Kcal/mol] : 0.02251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-13649.058 E(kin)=1813.606 temperature=126.309 | | Etotal =-15462.665 grad(E)=19.344 E(BOND)=1078.893 E(ANGL)=702.603 | | E(DIHE)=2244.078 E(IMPR)=167.008 E(VDW )=1344.101 E(ELEC)=-21034.289 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=29.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14087.228 E(kin)=1818.939 temperature=126.681 | | Etotal =-15906.168 grad(E)=17.486 E(BOND)=1004.160 E(ANGL)=587.439 | | E(DIHE)=2238.459 E(IMPR)=138.400 E(VDW )=1439.882 E(ELEC)=-21353.395 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=30.695 | | 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)=-13938.216 E(kin)=1847.847 temperature=128.694 | | Etotal =-15786.063 grad(E)=17.993 E(BOND)=1008.828 E(ANGL)=608.588 | | E(DIHE)=2234.962 E(IMPR)=141.741 E(VDW )=1383.477 E(ELEC)=-21202.725 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=32.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.277 E(kin)=33.277 temperature=2.318 | | Etotal =110.910 grad(E)=0.343 E(BOND)=20.544 E(ANGL)=23.408 | | E(DIHE)=4.122 E(IMPR)=7.376 E(VDW )=32.578 E(ELEC)=101.129 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=4.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14139.749 E(kin)=1785.136 temperature=124.327 | | Etotal =-15924.885 grad(E)=17.587 E(BOND)=1020.446 E(ANGL)=577.311 | | E(DIHE)=2247.881 E(IMPR)=129.951 E(VDW )=1389.310 E(ELEC)=-21330.262 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=34.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14119.101 E(kin)=1800.475 temperature=125.395 | | Etotal =-15919.576 grad(E)=17.569 E(BOND)=987.093 E(ANGL)=586.663 | | E(DIHE)=2245.899 E(IMPR)=130.838 E(VDW )=1433.717 E(ELEC)=-21341.325 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=30.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.472 E(kin)=10.989 temperature=0.765 | | Etotal =14.953 grad(E)=0.124 E(BOND)=12.985 E(ANGL)=11.106 | | E(DIHE)=4.502 E(IMPR)=4.340 E(VDW )=27.349 E(ELEC)=22.409 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14028.658 E(kin)=1824.161 temperature=127.044 | | Etotal =-15852.820 grad(E)=17.781 E(BOND)=997.961 E(ANGL)=597.625 | | E(DIHE)=2240.430 E(IMPR)=136.290 E(VDW )=1408.597 E(ELEC)=-21272.025 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=31.524 | | 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)=133.532 E(kin)=34.280 temperature=2.387 | | Etotal =103.531 grad(E)=0.334 E(BOND)=20.333 E(ANGL)=21.350 | | E(DIHE)=6.966 E(IMPR)=8.145 E(VDW )=39.187 E(ELEC)=100.832 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=3.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14108.491 E(kin)=1805.352 temperature=125.734 | | Etotal =-15913.843 grad(E)=17.579 E(BOND)=992.264 E(ANGL)=606.134 | | E(DIHE)=2247.692 E(IMPR)=121.646 E(VDW )=1398.545 E(ELEC)=-21316.262 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=29.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14115.552 E(kin)=1791.609 temperature=124.777 | | Etotal =-15907.161 grad(E)=17.578 E(BOND)=984.656 E(ANGL)=581.065 | | E(DIHE)=2250.963 E(IMPR)=130.621 E(VDW )=1379.941 E(ELEC)=-21274.050 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=32.744 | | 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)=10.160 E(kin)=13.310 temperature=0.927 | | Etotal =13.965 grad(E)=0.150 E(BOND)=15.459 E(ANGL)=10.903 | | E(DIHE)=2.839 E(IMPR)=6.387 E(VDW )=14.769 E(ELEC)=18.029 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=1.961 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14057.623 E(kin)=1813.311 temperature=126.289 | | Etotal =-15870.934 grad(E)=17.713 E(BOND)=993.526 E(ANGL)=592.105 | | E(DIHE)=2243.941 E(IMPR)=134.400 E(VDW )=1399.045 E(ELEC)=-21272.700 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=31.931 | | 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 150 steps ----------------------- | E(kin)+E(total)=116.617 E(kin)=32.832 temperature=2.287 | | Etotal =88.696 grad(E)=0.302 E(BOND)=19.865 E(ANGL)=20.111 | | E(DIHE)=7.726 E(IMPR)=8.060 E(VDW )=35.762 E(ELEC)=82.990 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14149.223 E(kin)=1793.005 temperature=124.875 | | Etotal =-15942.228 grad(E)=17.505 E(BOND)=1004.355 E(ANGL)=595.624 | | E(DIHE)=2236.618 E(IMPR)=139.387 E(VDW )=1451.632 E(ELEC)=-21408.631 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=31.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14130.129 E(kin)=1799.555 temperature=125.331 | | Etotal =-15929.684 grad(E)=17.538 E(BOND)=985.343 E(ANGL)=587.757 | | E(DIHE)=2244.249 E(IMPR)=138.837 E(VDW )=1415.025 E(ELEC)=-21339.040 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=32.124 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.633 E(kin)=10.984 temperature=0.765 | | Etotal =15.228 grad(E)=0.129 E(BOND)=15.019 E(ANGL)=10.739 | | E(DIHE)=4.018 E(IMPR)=5.428 E(VDW )=16.254 E(ELEC)=34.668 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14075.749 E(kin)=1809.872 temperature=126.049 | | Etotal =-15885.621 grad(E)=17.669 E(BOND)=991.480 E(ANGL)=591.018 | | E(DIHE)=2244.018 E(IMPR)=135.509 E(VDW )=1403.040 E(ELEC)=-21289.285 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=31.979 | | 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 200 steps ----------------------- | E(kin)+E(total)=105.921 E(kin)=29.565 temperature=2.059 | | Etotal =81.274 grad(E)=0.280 E(BOND)=19.103 E(ANGL)=18.323 | | E(DIHE)=6.987 E(IMPR)=7.732 E(VDW )=32.759 E(ELEC)=79.317 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=3.158 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : 0.00466 -0.00363 -0.00503 ang. mom. [amu A/ps] : -18160.11116 10474.50761 -17069.35877 kin. ener. [Kcal/mol] : 0.01733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-14478.836 E(kin)=1443.811 temperature=100.555 | | Etotal =-15922.646 grad(E)=17.611 E(BOND)=1004.355 E(ANGL)=615.206 | | E(DIHE)=2236.618 E(IMPR)=139.387 E(VDW )=1451.632 E(ELEC)=-21408.631 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=31.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14850.934 E(kin)=1452.449 temperature=101.156 | | Etotal =-16303.382 grad(E)=16.100 E(BOND)=927.096 E(ANGL)=508.909 | | E(DIHE)=2241.446 E(IMPR)=122.716 E(VDW )=1443.676 E(ELEC)=-21583.749 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=29.840 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14721.939 E(kin)=1481.325 temperature=103.167 | | Etotal =-16203.264 grad(E)=16.378 E(BOND)=924.872 E(ANGL)=532.048 | | E(DIHE)=2244.051 E(IMPR)=125.836 E(VDW )=1418.472 E(ELEC)=-21484.104 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=29.893 | | 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 50 steps ----------------------- | E(kin)+E(total)=117.144 E(kin)=28.669 temperature=1.997 | | Etotal =94.949 grad(E)=0.367 E(BOND)=18.850 E(ANGL)=30.060 | | E(DIHE)=4.368 E(IMPR)=4.982 E(VDW )=17.782 E(ELEC)=59.992 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.038 | | 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 643568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14906.711 E(kin)=1430.032 temperature=99.595 | | Etotal =-16336.744 grad(E)=15.996 E(BOND)=929.693 E(ANGL)=519.172 | | E(DIHE)=2238.640 E(IMPR)=125.889 E(VDW )=1504.483 E(ELEC)=-21690.653 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=32.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14892.928 E(kin)=1442.088 temperature=100.435 | | Etotal =-16335.016 grad(E)=15.920 E(BOND)=905.095 E(ANGL)=509.199 | | E(DIHE)=2241.018 E(IMPR)=117.913 E(VDW )=1476.555 E(ELEC)=-21623.874 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=32.797 | | 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)=17.930 E(kin)=13.741 temperature=0.957 | | Etotal =18.548 grad(E)=0.212 E(BOND)=16.487 E(ANGL)=9.291 | | E(DIHE)=2.025 E(IMPR)=4.371 E(VDW )=21.100 E(ELEC)=41.647 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=1.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14807.434 E(kin)=1461.707 temperature=101.801 | | Etotal =-16269.140 grad(E)=16.149 E(BOND)=914.984 E(ANGL)=520.624 | | E(DIHE)=2242.534 E(IMPR)=121.875 E(VDW )=1447.513 E(ELEC)=-21553.989 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=31.345 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.714 E(kin)=29.837 temperature=2.078 | | Etotal =94.970 grad(E)=0.377 E(BOND)=20.282 E(ANGL)=25.010 | | E(DIHE)=3.727 E(IMPR)=6.137 E(VDW )=34.987 E(ELEC)=86.895 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14942.682 E(kin)=1459.782 temperature=101.667 | | Etotal =-16402.463 grad(E)=15.674 E(BOND)=896.922 E(ANGL)=514.034 | | E(DIHE)=2239.171 E(IMPR)=109.103 E(VDW )=1502.831 E(ELEC)=-21697.575 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=27.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14930.550 E(kin)=1440.812 temperature=100.346 | | Etotal =-16371.362 grad(E)=15.831 E(BOND)=901.779 E(ANGL)=506.254 | | E(DIHE)=2239.744 E(IMPR)=117.306 E(VDW )=1514.105 E(ELEC)=-21685.529 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=28.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.413 E(kin)=11.501 temperature=0.801 | | Etotal =12.796 grad(E)=0.159 E(BOND)=16.536 E(ANGL)=10.557 | | E(DIHE)=2.936 E(IMPR)=3.591 E(VDW )=7.275 E(ELEC)=15.649 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=3.072 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14848.472 E(kin)=1454.742 temperature=101.316 | | Etotal =-16303.214 grad(E)=16.043 E(BOND)=910.582 E(ANGL)=515.834 | | E(DIHE)=2241.604 E(IMPR)=120.352 E(VDW )=1469.711 E(ELEC)=-21597.836 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=30.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.807 E(kin)=27.104 temperature=1.888 | | Etotal =91.594 grad(E)=0.355 E(BOND)=20.103 E(ANGL)=22.361 | | E(DIHE)=3.723 E(IMPR)=5.835 E(VDW )=42.651 E(ELEC)=94.660 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=2.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14919.394 E(kin)=1435.549 temperature=99.979 | | Etotal =-16354.943 grad(E)=15.966 E(BOND)=899.712 E(ANGL)=514.066 | | E(DIHE)=2238.811 E(IMPR)=117.019 E(VDW )=1481.330 E(ELEC)=-21643.092 | | E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=30.712 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14941.102 E(kin)=1432.632 temperature=99.776 | | Etotal =-16373.735 grad(E)=15.798 E(BOND)=901.079 E(ANGL)=509.775 | | E(DIHE)=2234.153 E(IMPR)=120.317 E(VDW )=1520.955 E(ELEC)=-21694.925 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=29.535 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.773 E(kin)=8.629 temperature=0.601 | | Etotal =16.391 grad(E)=0.107 E(BOND)=13.503 E(ANGL)=8.426 | | E(DIHE)=3.125 E(IMPR)=5.039 E(VDW )=22.168 E(ELEC)=29.813 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.773 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14871.630 E(kin)=1449.214 temperature=100.931 | | Etotal =-16320.844 grad(E)=15.982 E(BOND)=908.207 E(ANGL)=514.319 | | E(DIHE)=2239.741 E(IMPR)=120.343 E(VDW )=1482.522 E(ELEC)=-21622.108 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=30.278 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.601 E(kin)=25.714 temperature=1.791 | | Etotal =85.392 grad(E)=0.329 E(BOND)=19.121 E(ANGL)=19.991 | | E(DIHE)=4.822 E(IMPR)=5.646 E(VDW )=44.492 E(ELEC)=93.327 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=2.636 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.01203 -0.00921 0.00422 ang. mom. [amu A/ps] : -59640.61393-113701.91092-165037.32112 kin. ener. [Kcal/mol] : 0.07119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-15301.651 E(kin)=1053.292 temperature=73.357 | | Etotal =-16354.943 grad(E)=15.966 E(BOND)=899.712 E(ANGL)=514.066 | | E(DIHE)=2238.811 E(IMPR)=117.019 E(VDW )=1481.330 E(ELEC)=-21643.092 | | E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=30.712 | | 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 646293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15673.877 E(kin)=1112.865 temperature=77.506 | | Etotal =-16786.742 grad(E)=13.743 E(BOND)=811.158 E(ANGL)=426.300 | | E(DIHE)=2231.300 E(IMPR)=94.857 E(VDW )=1528.487 E(ELEC)=-21910.318 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15532.246 E(kin)=1123.129 temperature=78.221 | | Etotal =-16655.375 grad(E)=14.282 E(BOND)=837.256 E(ANGL)=448.937 | | E(DIHE)=2229.618 E(IMPR)=103.953 E(VDW )=1495.226 E(ELEC)=-21804.107 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=28.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.156 E(kin)=27.243 temperature=1.897 | | Etotal =101.370 grad(E)=0.434 E(BOND)=20.105 E(ANGL)=19.540 | | E(DIHE)=3.280 E(IMPR)=6.166 E(VDW )=17.800 E(ELEC)=83.912 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=2.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15728.019 E(kin)=1064.867 temperature=74.163 | | Etotal =-16792.886 grad(E)=13.774 E(BOND)=829.521 E(ANGL)=422.321 | | E(DIHE)=2236.124 E(IMPR)=110.926 E(VDW )=1570.982 E(ELEC)=-21999.197 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=32.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15711.018 E(kin)=1082.295 temperature=75.377 | | Etotal =-16793.313 grad(E)=13.736 E(BOND)=821.010 E(ANGL)=428.568 | | E(DIHE)=2236.465 E(IMPR)=97.945 E(VDW )=1555.372 E(ELEC)=-21965.961 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=27.902 | | 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)=13.715 E(kin)=12.809 temperature=0.892 | | Etotal =15.509 grad(E)=0.175 E(BOND)=14.432 E(ANGL)=9.514 | | E(DIHE)=4.257 E(IMPR)=3.261 E(VDW )=14.621 E(ELEC)=31.436 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=1.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15621.632 E(kin)=1102.712 temperature=76.799 | | Etotal =-16724.344 grad(E)=14.009 E(BOND)=829.133 E(ANGL)=438.752 | | E(DIHE)=2233.041 E(IMPR)=100.949 E(VDW )=1525.299 E(ELEC)=-21885.034 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=28.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.737 E(kin)=29.496 temperature=2.054 | | Etotal =100.075 grad(E)=0.429 E(BOND)=19.293 E(ANGL)=18.436 | | E(DIHE)=5.115 E(IMPR)=5.775 E(VDW )=34.201 E(ELEC)=102.781 | | E(HARM)=0.000 E(CDIH)=0.871 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 647511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15697.500 E(kin)=1086.365 temperature=75.660 | | Etotal =-16783.866 grad(E)=13.786 E(BOND)=833.202 E(ANGL)=432.224 | | E(DIHE)=2230.059 E(IMPR)=100.336 E(VDW )=1552.577 E(ELEC)=-21967.243 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=28.976 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15717.665 E(kin)=1073.796 temperature=74.785 | | Etotal =-16791.461 grad(E)=13.696 E(BOND)=818.137 E(ANGL)=424.371 | | E(DIHE)=2231.744 E(IMPR)=97.262 E(VDW )=1553.906 E(ELEC)=-21952.154 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=29.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.859 E(kin)=10.612 temperature=0.739 | | Etotal =14.886 grad(E)=0.102 E(BOND)=15.900 E(ANGL)=8.711 | | E(DIHE)=3.036 E(IMPR)=3.389 E(VDW )=11.299 E(ELEC)=26.930 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15653.643 E(kin)=1093.073 temperature=76.128 | | Etotal =-16746.716 grad(E)=13.905 E(BOND)=825.467 E(ANGL)=433.959 | | E(DIHE)=2232.609 E(IMPR)=99.720 E(VDW )=1534.835 E(ELEC)=-21907.407 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=28.910 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.113 E(kin)=28.343 temperature=1.974 | | Etotal =88.043 grad(E)=0.385 E(BOND)=18.955 E(ANGL)=17.258 | | E(DIHE)=4.570 E(IMPR)=5.393 E(VDW )=31.689 E(ELEC)=91.025 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15722.639 E(kin)=1067.018 temperature=74.313 | | Etotal =-16789.657 grad(E)=13.897 E(BOND)=830.271 E(ANGL)=446.735 | | E(DIHE)=2232.946 E(IMPR)=105.169 E(VDW )=1543.424 E(ELEC)=-21981.788 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=27.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15711.957 E(kin)=1079.699 temperature=75.196 | | Etotal =-16791.656 grad(E)=13.702 E(BOND)=820.516 E(ANGL)=429.450 | | E(DIHE)=2234.267 E(IMPR)=102.315 E(VDW )=1541.823 E(ELEC)=-21953.019 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=28.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.479 E(kin)=10.641 temperature=0.741 | | Etotal =12.031 grad(E)=0.129 E(BOND)=16.822 E(ANGL)=10.075 | | E(DIHE)=2.523 E(IMPR)=2.723 E(VDW )=8.683 E(ELEC)=19.374 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15668.221 E(kin)=1089.730 temperature=75.895 | | Etotal =-16757.951 grad(E)=13.854 E(BOND)=824.230 E(ANGL)=432.832 | | E(DIHE)=2233.024 E(IMPR)=100.369 E(VDW )=1536.582 E(ELEC)=-21918.810 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=28.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.718 E(kin)=25.775 temperature=1.795 | | Etotal =78.921 grad(E)=0.350 E(BOND)=18.569 E(ANGL)=15.892 | | E(DIHE)=4.216 E(IMPR)=4.993 E(VDW )=27.949 E(ELEC)=81.842 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=2.362 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.00434 0.00330 0.00284 ang. mom. [amu A/ps] : -24814.11314 92067.01303 -45451.82851 kin. ener. [Kcal/mol] : 0.01087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-16066.601 E(kin)=723.056 temperature=50.358 | | Etotal =-16789.657 grad(E)=13.897 E(BOND)=830.271 E(ANGL)=446.735 | | E(DIHE)=2232.946 E(IMPR)=105.169 E(VDW )=1543.424 E(ELEC)=-21981.788 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=27.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16453.062 E(kin)=733.342 temperature=51.074 | | Etotal =-17186.404 grad(E)=11.253 E(BOND)=736.679 E(ANGL)=357.070 | | E(DIHE)=2224.964 E(IMPR)=84.131 E(VDW )=1549.096 E(ELEC)=-22171.374 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=29.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16309.681 E(kin)=764.829 temperature=53.267 | | Etotal =-17074.510 grad(E)=11.830 E(BOND)=750.455 E(ANGL)=366.937 | | E(DIHE)=2228.495 E(IMPR)=90.526 E(VDW )=1513.895 E(ELEC)=-22056.851 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=27.441 | | 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)=114.521 E(kin)=26.117 temperature=1.819 | | Etotal =94.204 grad(E)=0.532 E(BOND)=16.124 E(ANGL)=20.349 | | E(DIHE)=3.281 E(IMPR)=3.504 E(VDW )=22.944 E(ELEC)=76.060 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16497.190 E(kin)=711.840 temperature=49.576 | | Etotal =-17209.029 grad(E)=11.224 E(BOND)=744.487 E(ANGL)=339.512 | | E(DIHE)=2230.375 E(IMPR)=87.545 E(VDW )=1617.467 E(ELEC)=-22261.776 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=29.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16480.480 E(kin)=722.791 temperature=50.339 | | Etotal =-17203.271 grad(E)=11.213 E(BOND)=734.926 E(ANGL)=348.049 | | E(DIHE)=2228.112 E(IMPR)=82.038 E(VDW )=1599.386 E(ELEC)=-22229.521 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=29.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.831 E(kin)=7.516 temperature=0.523 | | Etotal =13.064 grad(E)=0.152 E(BOND)=11.113 E(ANGL)=7.878 | | E(DIHE)=1.952 E(IMPR)=2.307 E(VDW )=16.960 E(ELEC)=27.643 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=1.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16395.080 E(kin)=743.810 temperature=51.803 | | Etotal =-17138.890 grad(E)=11.521 E(BOND)=742.690 E(ANGL)=357.493 | | E(DIHE)=2228.303 E(IMPR)=86.282 E(VDW )=1556.640 E(ELEC)=-22143.186 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=28.235 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.038 E(kin)=28.480 temperature=1.983 | | Etotal =93.099 grad(E)=0.498 E(BOND)=15.875 E(ANGL)=18.090 | | E(DIHE)=2.706 E(IMPR)=5.178 E(VDW )=47.268 E(ELEC)=103.578 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=1.684 | | 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 649477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16502.602 E(kin)=733.429 temperature=51.080 | | Etotal =-17236.031 grad(E)=10.956 E(BOND)=727.558 E(ANGL)=337.444 | | E(DIHE)=2225.166 E(IMPR)=78.650 E(VDW )=1612.963 E(ELEC)=-22249.182 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=27.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16501.236 E(kin)=718.953 temperature=50.072 | | Etotal =-17220.189 grad(E)=11.130 E(BOND)=730.179 E(ANGL)=345.313 | | E(DIHE)=2227.640 E(IMPR)=82.976 E(VDW )=1612.314 E(ELEC)=-22250.547 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=27.362 | | 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)=2.803 E(kin)=6.997 temperature=0.487 | | Etotal =7.140 grad(E)=0.144 E(BOND)=10.565 E(ANGL)=7.621 | | E(DIHE)=2.763 E(IMPR)=3.114 E(VDW )=7.047 E(ELEC)=16.872 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16430.465 E(kin)=735.525 temperature=51.226 | | Etotal =-17165.990 grad(E)=11.391 E(BOND)=738.520 E(ANGL)=353.433 | | E(DIHE)=2228.082 E(IMPR)=85.180 E(VDW )=1575.198 E(ELEC)=-22178.973 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=27.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.607 E(kin)=26.350 temperature=1.835 | | Etotal =85.229 grad(E)=0.454 E(BOND)=15.492 E(ANGL)=16.447 | | E(DIHE)=2.743 E(IMPR)=4.852 E(VDW )=46.849 E(ELEC)=99.038 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=1.678 | | 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 650078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16485.295 E(kin)=710.131 temperature=49.457 | | Etotal =-17195.426 grad(E)=11.459 E(BOND)=738.253 E(ANGL)=362.142 | | E(DIHE)=2229.349 E(IMPR)=84.085 E(VDW )=1588.842 E(ELEC)=-22229.120 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=27.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16496.280 E(kin)=715.682 temperature=49.844 | | Etotal =-17211.962 grad(E)=11.159 E(BOND)=734.151 E(ANGL)=347.776 | | E(DIHE)=2223.742 E(IMPR)=81.065 E(VDW )=1597.844 E(ELEC)=-22229.398 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=28.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.741 E(kin)=6.419 temperature=0.447 | | Etotal =9.430 grad(E)=0.158 E(BOND)=7.157 E(ANGL)=7.573 | | E(DIHE)=1.790 E(IMPR)=3.187 E(VDW )=10.317 E(ELEC)=13.755 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.307 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16446.919 E(kin)=730.564 temperature=50.880 | | Etotal =-17177.483 grad(E)=11.333 E(BOND)=737.428 E(ANGL)=352.019 | | E(DIHE)=2226.997 E(IMPR)=84.151 E(VDW )=1580.860 E(ELEC)=-22191.579 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=27.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.337 E(kin)=24.594 temperature=1.713 | | Etotal =76.593 grad(E)=0.414 E(BOND)=14.014 E(ANGL)=14.940 | | E(DIHE)=3.158 E(IMPR)=4.834 E(VDW )=42.058 E(ELEC)=88.772 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.596 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 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: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 SELRPN: 779 atoms have been selected out of 4817 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 SELRPN: 4817 atoms have been selected out of 4817 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: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 SELRPN: 11 atoms have been selected out of 4817 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: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 SELRPN: 9 atoms have been selected out of 4817 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 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: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 SELRPN: 6 atoms have been selected out of 4817 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 96 atoms have been selected out of 4817 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 SELRPN: 101 atoms have been selected out of 4817 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4817 atoms have been selected out of 4817 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= 14451 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/ps] : -0.00344 -0.00420 -0.00885 ang. mom. [amu A/ps] : -35407.95437 -25391.27932 -11877.74156 kin. ener. [Kcal/mol] : 0.03101 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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)=-16836.976 E(kin)=358.450 temperature=24.964 | | Etotal =-17195.426 grad(E)=11.459 E(BOND)=738.253 E(ANGL)=362.142 | | E(DIHE)=2229.349 E(IMPR)=84.085 E(VDW )=1588.842 E(ELEC)=-22229.120 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=27.112 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17216.400 E(kin)=373.852 temperature=26.037 | | Etotal =-17590.252 grad(E)=8.019 E(BOND)=649.709 E(ANGL)=277.945 | | E(DIHE)=2219.715 E(IMPR)=61.824 E(VDW )=1655.769 E(ELEC)=-22485.119 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=26.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17083.212 E(kin)=405.317 temperature=28.228 | | Etotal =-17488.528 grad(E)=8.616 E(BOND)=660.291 E(ANGL)=289.753 | | E(DIHE)=2222.994 E(IMPR)=67.514 E(VDW )=1605.144 E(ELEC)=-22364.750 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=26.369 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.408 E(kin)=28.768 temperature=2.004 | | Etotal =92.046 grad(E)=0.739 E(BOND)=15.512 E(ANGL)=18.064 | | E(DIHE)=1.984 E(IMPR)=4.944 E(VDW )=24.388 E(ELEC)=77.379 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=0.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17263.480 E(kin)=357.897 temperature=24.926 | | Etotal =-17621.377 grad(E)=7.674 E(BOND)=653.628 E(ANGL)=263.198 | | E(DIHE)=2222.251 E(IMPR)=71.007 E(VDW )=1685.354 E(ELEC)=-22548.032 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=27.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17247.704 E(kin)=364.227 temperature=25.367 | | Etotal =-17611.931 grad(E)=7.785 E(BOND)=643.014 E(ANGL)=269.848 | | E(DIHE)=2222.041 E(IMPR)=65.916 E(VDW )=1684.235 E(ELEC)=-22527.424 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=26.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.700 E(kin)=8.920 temperature=0.621 | | Etotal =13.017 grad(E)=0.296 E(BOND)=8.358 E(ANGL)=5.006 | | E(DIHE)=1.905 E(IMPR)=2.129 E(VDW )=12.776 E(ELEC)=21.395 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=0.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17165.458 E(kin)=384.772 temperature=26.798 | | Etotal =-17550.230 grad(E)=8.200 E(BOND)=651.652 E(ANGL)=279.800 | | E(DIHE)=2222.518 E(IMPR)=66.715 E(VDW )=1644.689 E(ELEC)=-22446.087 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=26.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.714 E(kin)=29.592 temperature=2.061 | | Etotal =90.155 grad(E)=0.700 E(BOND)=15.161 E(ANGL)=16.575 | | E(DIHE)=2.002 E(IMPR)=3.889 E(VDW )=44.077 E(ELEC)=99.189 | | E(HARM)=0.000 E(CDIH)=0.494 E(NCS )=0.000 E(NOE )=0.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17264.406 E(kin)=366.270 temperature=25.509 | | Etotal =-17630.676 grad(E)=7.541 E(BOND)=642.581 E(ANGL)=266.688 | | E(DIHE)=2220.641 E(IMPR)=66.418 E(VDW )=1654.403 E(ELEC)=-22512.258 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=27.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17266.055 E(kin)=359.284 temperature=25.022 | | Etotal =-17625.339 grad(E)=7.686 E(BOND)=641.941 E(ANGL)=270.921 | | E(DIHE)=2221.514 E(IMPR)=64.772 E(VDW )=1679.099 E(ELEC)=-22535.087 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=27.452 | | 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)=1.540 E(kin)=6.000 temperature=0.418 | | Etotal =5.794 grad(E)=0.147 E(BOND)=5.881 E(ANGL)=4.297 | | E(DIHE)=1.950 E(IMPR)=1.510 E(VDW )=7.002 E(ELEC)=9.183 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=0.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17198.990 E(kin)=376.276 temperature=26.206 | | Etotal =-17575.266 grad(E)=8.029 E(BOND)=648.415 E(ANGL)=276.840 | | E(DIHE)=2222.183 E(IMPR)=66.067 E(VDW )=1656.159 E(ELEC)=-22475.754 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=26.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.717 E(kin)=27.206 temperature=1.895 | | Etotal =81.753 grad(E)=0.626 E(BOND)=13.628 E(ANGL)=14.382 | | E(DIHE)=2.040 E(IMPR)=3.418 E(VDW )=39.682 E(ELEC)=91.363 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=0.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17241.833 E(kin)=352.724 temperature=24.566 | | Etotal =-17594.557 grad(E)=7.988 E(BOND)=647.244 E(ANGL)=280.468 | | E(DIHE)=2222.593 E(IMPR)=68.305 E(VDW )=1655.273 E(ELEC)=-22500.060 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=26.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17256.825 E(kin)=356.040 temperature=24.797 | | Etotal =-17612.865 grad(E)=7.738 E(BOND)=642.477 E(ANGL)=270.863 | | E(DIHE)=2222.464 E(IMPR)=67.382 E(VDW )=1647.835 E(ELEC)=-22494.807 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=26.782 | | 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)=7.695 E(kin)=3.669 temperature=0.255 | | Etotal =9.530 grad(E)=0.117 E(BOND)=4.869 E(ANGL)=4.366 | | E(DIHE)=1.379 E(IMPR)=1.674 E(VDW )=6.216 E(ELEC)=11.844 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=0.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17213.449 E(kin)=371.217 temperature=25.854 | | Etotal =-17584.666 grad(E)=7.956 E(BOND)=646.931 E(ANGL)=275.346 | | E(DIHE)=2222.253 E(IMPR)=66.396 E(VDW )=1654.078 E(ELEC)=-22480.517 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=26.870 | | 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)=94.995 E(kin)=25.204 temperature=1.755 | | Etotal =72.804 grad(E)=0.560 E(BOND)=12.322 E(ANGL)=12.907 | | E(DIHE)=1.901 E(IMPR)=3.128 E(VDW )=34.694 E(ELEC)=79.772 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=0.893 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -5.57477 -19.53984 6.58543 velocity [A/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= 14451 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17594.557 grad(E)=7.988 E(BOND)=647.244 E(ANGL)=280.468 | | E(DIHE)=2222.593 E(IMPR)=68.305 E(VDW )=1655.273 E(ELEC)=-22500.060 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=26.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17602.403 grad(E)=7.705 E(BOND)=643.423 E(ANGL)=277.088 | | E(DIHE)=2222.549 E(IMPR)=67.722 E(VDW )=1655.120 E(ELEC)=-22499.889 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=26.301 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17660.210 grad(E)=5.334 E(BOND)=614.280 E(ANGL)=252.888 | | E(DIHE)=2222.210 E(IMPR)=63.619 E(VDW )=1653.843 E(ELEC)=-22498.358 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=26.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17706.663 grad(E)=3.978 E(BOND)=584.274 E(ANGL)=238.109 | | E(DIHE)=2221.840 E(IMPR)=61.616 E(VDW )=1651.822 E(ELEC)=-22495.290 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=26.433 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17732.580 grad(E)=4.939 E(BOND)=566.908 E(ANGL)=229.805 | | E(DIHE)=2222.109 E(IMPR)=64.742 E(VDW )=1649.547 E(ELEC)=-22496.307 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=26.331 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17732.699 grad(E)=4.621 E(BOND)=567.567 E(ANGL)=230.206 | | E(DIHE)=2222.087 E(IMPR)=63.368 E(VDW )=1649.681 E(ELEC)=-22496.243 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=26.337 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17757.737 grad(E)=2.697 E(BOND)=562.191 E(ANGL)=222.901 | | E(DIHE)=2222.544 E(IMPR)=56.719 E(VDW )=1646.812 E(ELEC)=-22499.281 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=26.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17757.775 grad(E)=2.590 E(BOND)=562.038 E(ANGL)=223.015 | | E(DIHE)=2222.524 E(IMPR)=56.521 E(VDW )=1646.911 E(ELEC)=-22499.166 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=26.253 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.683 grad(E)=2.110 E(BOND)=559.975 E(ANGL)=220.643 | | E(DIHE)=2222.397 E(IMPR)=54.777 E(VDW )=1645.907 E(ELEC)=-22501.677 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=26.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17768.390 grad(E)=2.696 E(BOND)=559.686 E(ANGL)=220.105 | | E(DIHE)=2222.374 E(IMPR)=56.146 E(VDW )=1645.577 E(ELEC)=-22502.551 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=26.237 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.073 grad(E)=2.715 E(BOND)=556.684 E(ANGL)=217.518 | | E(DIHE)=2222.280 E(IMPR)=56.507 E(VDW )=1643.888 E(ELEC)=-22507.176 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=26.226 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17780.193 grad(E)=3.004 E(BOND)=556.612 E(ANGL)=217.379 | | E(DIHE)=2222.274 E(IMPR)=57.294 E(VDW )=1643.714 E(ELEC)=-22507.693 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=26.227 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.306 grad(E)=2.030 E(BOND)=554.866 E(ANGL)=215.480 | | E(DIHE)=2222.373 E(IMPR)=54.723 E(VDW )=1641.509 E(ELEC)=-22513.375 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=26.167 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17794.869 grad(E)=2.417 E(BOND)=555.168 E(ANGL)=215.473 | | E(DIHE)=2222.421 E(IMPR)=55.686 E(VDW )=1641.035 E(ELEC)=-22514.753 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=26.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.283 grad(E)=2.360 E(BOND)=553.784 E(ANGL)=213.427 | | E(DIHE)=2222.391 E(IMPR)=55.819 E(VDW )=1639.377 E(ELEC)=-22520.065 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=26.101 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17805.382 grad(E)=2.600 E(BOND)=553.862 E(ANGL)=213.342 | | E(DIHE)=2222.393 E(IMPR)=56.453 E(VDW )=1639.221 E(ELEC)=-22520.631 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=26.097 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.512 grad(E)=1.966 E(BOND)=554.740 E(ANGL)=211.031 | | E(DIHE)=2222.208 E(IMPR)=54.284 E(VDW )=1637.434 E(ELEC)=-22528.173 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=26.102 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.379 grad(E)=2.472 E(BOND)=556.000 E(ANGL)=210.853 | | E(DIHE)=2222.173 E(IMPR)=55.308 E(VDW )=1636.956 E(ELEC)=-22530.655 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=26.114 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17834.927 grad(E)=1.859 E(BOND)=557.367 E(ANGL)=208.688 | | E(DIHE)=2221.980 E(IMPR)=54.256 E(VDW )=1634.963 E(ELEC)=-22542.216 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=26.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17835.786 grad(E)=2.296 E(BOND)=558.988 E(ANGL)=208.962 | | E(DIHE)=2221.950 E(IMPR)=55.310 E(VDW )=1634.544 E(ELEC)=-22545.628 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=26.368 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17845.836 grad(E)=3.154 E(BOND)=562.066 E(ANGL)=207.521 | | E(DIHE)=2222.153 E(IMPR)=57.744 E(VDW )=1633.150 E(ELEC)=-22558.726 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=26.615 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17846.760 grad(E)=2.389 E(BOND)=560.421 E(ANGL)=207.433 | | E(DIHE)=2222.092 E(IMPR)=55.537 E(VDW )=1633.349 E(ELEC)=-22555.792 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=26.553 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-17848.362 grad(E)=3.795 E(BOND)=563.766 E(ANGL)=206.925 | | E(DIHE)=2222.293 E(IMPR)=60.139 E(VDW )=1632.558 E(ELEC)=-22564.471 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=26.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17852.678 grad(E)=1.727 E(BOND)=561.213 E(ANGL)=206.632 | | E(DIHE)=2222.182 E(IMPR)=54.658 E(VDW )=1632.816 E(ELEC)=-22560.481 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=26.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17857.213 grad(E)=1.205 E(BOND)=560.211 E(ANGL)=206.121 | | E(DIHE)=2222.089 E(IMPR)=53.612 E(VDW )=1632.543 E(ELEC)=-22562.106 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=26.621 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17858.477 grad(E)=1.682 E(BOND)=560.058 E(ANGL)=206.083 | | E(DIHE)=2222.026 E(IMPR)=54.176 E(VDW )=1632.366 E(ELEC)=-22563.524 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=26.620 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17865.101 grad(E)=1.820 E(BOND)=558.392 E(ANGL)=205.312 | | E(DIHE)=2221.913 E(IMPR)=53.765 E(VDW )=1632.123 E(ELEC)=-22566.838 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=26.591 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17865.391 grad(E)=2.247 E(BOND)=558.292 E(ANGL)=205.337 | | E(DIHE)=2221.890 E(IMPR)=54.462 E(VDW )=1632.104 E(ELEC)=-22567.688 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=26.587 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17871.137 grad(E)=2.293 E(BOND)=557.526 E(ANGL)=205.011 | | E(DIHE)=2221.785 E(IMPR)=54.591 E(VDW )=1632.356 E(ELEC)=-22572.478 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=26.566 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17871.305 grad(E)=1.935 E(BOND)=557.470 E(ANGL)=204.940 | | E(DIHE)=2221.796 E(IMPR)=53.898 E(VDW )=1632.291 E(ELEC)=-22571.789 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=26.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17877.170 grad(E)=1.290 E(BOND)=556.506 E(ANGL)=203.926 | | E(DIHE)=2221.927 E(IMPR)=52.942 E(VDW )=1632.721 E(ELEC)=-22575.216 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=26.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-17877.928 grad(E)=1.678 E(BOND)=556.645 E(ANGL)=203.756 | | E(DIHE)=2222.007 E(IMPR)=53.608 E(VDW )=1633.015 E(ELEC)=-22576.963 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=26.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17881.542 grad(E)=1.932 E(BOND)=556.605 E(ANGL)=202.272 | | E(DIHE)=2222.540 E(IMPR)=53.812 E(VDW )=1633.767 E(ELEC)=-22580.546 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=26.529 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17881.837 grad(E)=1.472 E(BOND)=556.405 E(ANGL)=202.471 | | E(DIHE)=2222.421 E(IMPR)=53.055 E(VDW )=1633.583 E(ELEC)=-22579.776 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=26.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17885.991 grad(E)=1.005 E(BOND)=555.942 E(ANGL)=201.325 | | E(DIHE)=2222.272 E(IMPR)=52.414 E(VDW )=1634.064 E(ELEC)=-22581.975 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=26.468 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17886.701 grad(E)=1.346 E(BOND)=556.181 E(ANGL)=200.958 | | E(DIHE)=2222.191 E(IMPR)=52.925 E(VDW )=1634.413 E(ELEC)=-22583.328 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=26.431 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17892.368 grad(E)=1.043 E(BOND)=555.893 E(ANGL)=200.473 | | E(DIHE)=2221.903 E(IMPR)=52.314 E(VDW )=1635.473 E(ELEC)=-22588.151 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=26.291 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-17893.398 grad(E)=1.479 E(BOND)=556.678 E(ANGL)=200.816 | | E(DIHE)=2221.739 E(IMPR)=52.742 E(VDW )=1636.267 E(ELEC)=-22591.241 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=26.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-17895.135 grad(E)=3.208 E(BOND)=559.116 E(ANGL)=202.224 | | E(DIHE)=2221.584 E(IMPR)=56.433 E(VDW )=1638.444 E(ELEC)=-22602.324 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=25.913 | | 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= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-17897.245 grad(E)=1.733 E(BOND)=557.571 E(ANGL)=201.287 | | E(DIHE)=2221.632 E(IMPR)=52.985 E(VDW )=1637.444 E(ELEC)=-22597.622 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=26.034 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17901.633 grad(E)=1.219 E(BOND)=558.940 E(ANGL)=201.712 | | E(DIHE)=2221.447 E(IMPR)=52.220 E(VDW )=1638.825 E(ELEC)=-22604.170 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=25.857 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17901.720 grad(E)=1.390 E(BOND)=559.329 E(ANGL)=201.885 | | E(DIHE)=2221.421 E(IMPR)=52.419 E(VDW )=1639.070 E(ELEC)=-22605.232 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=25.830 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17905.420 grad(E)=1.166 E(BOND)=559.301 E(ANGL)=201.222 | | E(DIHE)=2221.181 E(IMPR)=52.266 E(VDW )=1640.277 E(ELEC)=-22608.978 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=25.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17905.757 grad(E)=1.538 E(BOND)=559.570 E(ANGL)=201.130 | | E(DIHE)=2221.097 E(IMPR)=52.847 E(VDW )=1640.804 E(ELEC)=-22610.493 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=25.719 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17909.333 grad(E)=1.428 E(BOND)=560.065 E(ANGL)=200.453 | | E(DIHE)=2220.871 E(IMPR)=52.639 E(VDW )=1642.566 E(ELEC)=-22615.120 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=25.665 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17909.380 grad(E)=1.273 E(BOND)=559.915 E(ANGL)=200.462 | | E(DIHE)=2220.892 E(IMPR)=52.427 E(VDW )=1642.374 E(ELEC)=-22614.650 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=25.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17912.538 grad(E)=0.955 E(BOND)=559.954 E(ANGL)=199.884 | | E(DIHE)=2220.960 E(IMPR)=51.953 E(VDW )=1643.389 E(ELEC)=-22617.800 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=25.647 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17912.791 grad(E)=1.221 E(BOND)=560.231 E(ANGL)=199.818 | | E(DIHE)=2221.000 E(IMPR)=52.238 E(VDW )=1643.795 E(ELEC)=-22618.973 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=25.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17915.414 grad(E)=1.697 E(BOND)=560.345 E(ANGL)=199.149 | | E(DIHE)=2221.042 E(IMPR)=52.774 E(VDW )=1645.224 E(ELEC)=-22622.995 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=25.574 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17915.488 grad(E)=1.446 E(BOND)=560.234 E(ANGL)=199.181 | | E(DIHE)=2221.031 E(IMPR)=52.431 E(VDW )=1645.011 E(ELEC)=-22622.427 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=25.583 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17917.975 grad(E)=1.347 E(BOND)=560.061 E(ANGL)=198.846 | | E(DIHE)=2220.946 E(IMPR)=52.491 E(VDW )=1646.153 E(ELEC)=-22625.496 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=25.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17917.990 grad(E)=1.246 E(BOND)=560.041 E(ANGL)=198.846 | | E(DIHE)=2220.950 E(IMPR)=52.356 E(VDW )=1646.067 E(ELEC)=-22625.276 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=25.539 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17920.796 grad(E)=0.825 E(BOND)=559.201 E(ANGL)=198.603 | | E(DIHE)=2220.800 E(IMPR)=51.814 E(VDW )=1646.581 E(ELEC)=-22626.802 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=25.526 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-17921.772 grad(E)=1.075 E(BOND)=559.016 E(ANGL)=198.796 | | E(DIHE)=2220.669 E(IMPR)=51.924 E(VDW )=1647.184 E(ELEC)=-22628.366 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=25.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17923.788 grad(E)=1.592 E(BOND)=558.210 E(ANGL)=198.297 | | E(DIHE)=2220.932 E(IMPR)=52.541 E(VDW )=1647.983 E(ELEC)=-22630.847 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=25.562 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17923.961 grad(E)=1.221 E(BOND)=558.244 E(ANGL)=198.304 | | E(DIHE)=2220.870 E(IMPR)=52.060 E(VDW )=1647.794 E(ELEC)=-22630.304 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=25.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17925.738 grad(E)=1.131 E(BOND)=558.200 E(ANGL)=198.119 | | E(DIHE)=2220.928 E(IMPR)=51.879 E(VDW )=1648.646 E(ELEC)=-22632.693 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=25.599 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17925.803 grad(E)=0.931 E(BOND)=558.124 E(ANGL)=198.099 | | E(DIHE)=2220.917 E(IMPR)=51.705 E(VDW )=1648.504 E(ELEC)=-22632.315 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=25.591 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17927.437 grad(E)=0.680 E(BOND)=558.207 E(ANGL)=198.016 | | E(DIHE)=2220.798 E(IMPR)=51.590 E(VDW )=1648.972 E(ELEC)=-22634.195 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=25.597 | | 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= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17928.109 grad(E)=0.991 E(BOND)=558.688 E(ANGL)=198.167 | | E(DIHE)=2220.677 E(IMPR)=52.002 E(VDW )=1649.556 E(ELEC)=-22636.399 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=25.607 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17930.426 grad(E)=1.085 E(BOND)=559.376 E(ANGL)=198.329 | | E(DIHE)=2220.895 E(IMPR)=51.918 E(VDW )=1650.771 E(ELEC)=-22640.824 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=25.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17930.426 grad(E)=1.090 E(BOND)=559.381 E(ANGL)=198.331 | | E(DIHE)=2220.896 E(IMPR)=51.923 E(VDW )=1650.777 E(ELEC)=-22640.843 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=25.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17932.371 grad(E)=1.185 E(BOND)=559.884 E(ANGL)=197.977 | | E(DIHE)=2220.968 E(IMPR)=52.397 E(VDW )=1652.181 E(ELEC)=-22644.849 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=25.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17932.422 grad(E)=1.010 E(BOND)=559.749 E(ANGL)=197.977 | | E(DIHE)=2220.956 E(IMPR)=52.141 E(VDW )=1651.978 E(ELEC)=-22644.297 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=25.686 | | 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 =-17934.399 grad(E)=0.772 E(BOND)=560.025 E(ANGL)=197.289 | | E(DIHE)=2221.006 E(IMPR)=52.013 E(VDW )=1653.241 E(ELEC)=-22647.146 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=25.773 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17934.444 grad(E)=0.891 E(BOND)=560.155 E(ANGL)=197.223 | | E(DIHE)=2221.018 E(IMPR)=52.140 E(VDW )=1653.473 E(ELEC)=-22647.648 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=25.789 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17936.163 grad(E)=1.014 E(BOND)=560.585 E(ANGL)=196.936 | | E(DIHE)=2221.054 E(IMPR)=52.055 E(VDW )=1654.885 E(ELEC)=-22650.983 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=25.868 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17936.179 grad(E)=1.117 E(BOND)=560.673 E(ANGL)=196.931 | | E(DIHE)=2221.059 E(IMPR)=52.137 E(VDW )=1655.039 E(ELEC)=-22651.335 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=25.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17937.556 grad(E)=1.111 E(BOND)=561.403 E(ANGL)=197.113 | | E(DIHE)=2220.995 E(IMPR)=51.929 E(VDW )=1656.830 E(ELEC)=-22655.197 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=25.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.617 grad(E)=0.901 E(BOND)=561.224 E(ANGL)=197.047 | | E(DIHE)=2221.004 E(IMPR)=51.769 E(VDW )=1656.517 E(ELEC)=-22654.539 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=25.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.027 grad(E)=0.652 E(BOND)=561.066 E(ANGL)=196.956 | | E(DIHE)=2220.938 E(IMPR)=51.592 E(VDW )=1657.563 E(ELEC)=-22656.452 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=25.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.520 grad(E)=0.941 E(BOND)=561.209 E(ANGL)=197.047 | | E(DIHE)=2220.876 E(IMPR)=51.833 E(VDW )=1658.678 E(ELEC)=-22658.427 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=25.946 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17940.079 grad(E)=1.739 E(BOND)=560.921 E(ANGL)=196.889 | | E(DIHE)=2220.785 E(IMPR)=52.748 E(VDW )=1660.840 E(ELEC)=-22661.490 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=25.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17940.635 grad(E)=0.942 E(BOND)=560.926 E(ANGL)=196.877 | | E(DIHE)=2220.819 E(IMPR)=51.799 E(VDW )=1659.930 E(ELEC)=-22660.226 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=25.923 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17942.100 grad(E)=0.667 E(BOND)=560.354 E(ANGL)=196.551 | | E(DIHE)=2220.744 E(IMPR)=51.534 E(VDW )=1661.255 E(ELEC)=-22661.793 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=25.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17942.263 grad(E)=0.872 E(BOND)=560.228 E(ANGL)=196.492 | | E(DIHE)=2220.713 E(IMPR)=51.672 E(VDW )=1661.883 E(ELEC)=-22662.514 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=25.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17943.712 grad(E)=0.845 E(BOND)=559.702 E(ANGL)=196.196 | | E(DIHE)=2220.551 E(IMPR)=51.657 E(VDW )=1663.922 E(ELEC)=-22664.946 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=25.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17943.714 grad(E)=0.876 E(BOND)=559.695 E(ANGL)=196.192 | | E(DIHE)=2220.545 E(IMPR)=51.687 E(VDW )=1664.001 E(ELEC)=-22665.038 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=25.763 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17944.994 grad(E)=0.864 E(BOND)=559.688 E(ANGL)=196.490 | | E(DIHE)=2220.270 E(IMPR)=51.736 E(VDW )=1666.160 E(ELEC)=-22668.401 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=25.678 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17945.012 grad(E)=0.768 E(BOND)=559.652 E(ANGL)=196.434 | | E(DIHE)=2220.298 E(IMPR)=51.646 E(VDW )=1665.930 E(ELEC)=-22668.048 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=25.687 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17946.253 grad(E)=0.580 E(BOND)=559.750 E(ANGL)=196.825 | | E(DIHE)=2220.137 E(IMPR)=51.356 E(VDW )=1667.221 E(ELEC)=-22670.532 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=25.641 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17946.332 grad(E)=0.727 E(BOND)=559.870 E(ANGL)=197.010 | | E(DIHE)=2220.089 E(IMPR)=51.420 E(VDW )=1667.647 E(ELEC)=-22671.332 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=25.627 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17947.803 grad(E)=0.632 E(BOND)=559.688 E(ANGL)=196.689 | | E(DIHE)=2219.993 E(IMPR)=51.474 E(VDW )=1669.142 E(ELEC)=-22673.745 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=25.597 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17947.896 grad(E)=0.802 E(BOND)=559.761 E(ANGL)=196.664 | | E(DIHE)=2219.967 E(IMPR)=51.639 E(VDW )=1669.637 E(ELEC)=-22674.521 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=25.588 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17948.507 grad(E)=1.559 E(BOND)=559.975 E(ANGL)=196.531 | | E(DIHE)=2219.785 E(IMPR)=52.522 E(VDW )=1671.658 E(ELEC)=-22677.908 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=25.597 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17948.868 grad(E)=0.920 E(BOND)=559.798 E(ANGL)=196.514 | | E(DIHE)=2219.851 E(IMPR)=51.779 E(VDW )=1670.881 E(ELEC)=-22676.629 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=25.593 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17950.099 grad(E)=0.577 E(BOND)=560.184 E(ANGL)=196.634 | | E(DIHE)=2219.773 E(IMPR)=51.570 E(VDW )=1672.045 E(ELEC)=-22679.238 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=25.615 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17950.194 grad(E)=0.712 E(BOND)=560.421 E(ANGL)=196.746 | | E(DIHE)=2219.748 E(IMPR)=51.663 E(VDW )=1672.479 E(ELEC)=-22680.185 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=25.624 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17951.194 grad(E)=0.691 E(BOND)=560.993 E(ANGL)=196.959 | | E(DIHE)=2219.733 E(IMPR)=51.586 E(VDW )=1673.455 E(ELEC)=-22682.904 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=25.648 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17951.266 grad(E)=0.898 E(BOND)=561.259 E(ANGL)=197.078 | | E(DIHE)=2219.730 E(IMPR)=51.713 E(VDW )=1673.802 E(ELEC)=-22683.850 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=25.656 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17952.143 grad(E)=0.851 E(BOND)=562.037 E(ANGL)=197.301 | | E(DIHE)=2219.734 E(IMPR)=51.576 E(VDW )=1675.343 E(ELEC)=-22687.221 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=25.688 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17952.173 grad(E)=0.707 E(BOND)=561.884 E(ANGL)=197.245 | | E(DIHE)=2219.732 E(IMPR)=51.492 E(VDW )=1675.103 E(ELEC)=-22686.704 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=25.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.042 grad(E)=0.502 E(BOND)=561.627 E(ANGL)=197.012 | | E(DIHE)=2219.759 E(IMPR)=51.324 E(VDW )=1676.016 E(ELEC)=-22687.850 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=25.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.417 grad(E)=0.705 E(BOND)=561.525 E(ANGL)=196.868 | | E(DIHE)=2219.806 E(IMPR)=51.408 E(VDW )=1677.144 E(ELEC)=-22689.238 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=25.697 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17954.691 grad(E)=0.711 E(BOND)=560.873 E(ANGL)=197.063 | | E(DIHE)=2219.808 E(IMPR)=51.118 E(VDW )=1678.967 E(ELEC)=-22691.544 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=25.751 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17954.692 grad(E)=0.731 E(BOND)=560.864 E(ANGL)=197.075 | | E(DIHE)=2219.808 E(IMPR)=51.126 E(VDW )=1679.020 E(ELEC)=-22691.610 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=25.753 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17955.624 grad(E)=1.090 E(BOND)=560.610 E(ANGL)=197.535 | | E(DIHE)=2219.790 E(IMPR)=51.217 E(VDW )=1681.003 E(ELEC)=-22694.868 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=25.852 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17955.697 grad(E)=0.845 E(BOND)=560.604 E(ANGL)=197.396 | | E(DIHE)=2219.792 E(IMPR)=51.041 E(VDW )=1680.578 E(ELEC)=-22694.181 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=25.831 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.635 grad(E)=0.700 E(BOND)=560.611 E(ANGL)=197.717 | | E(DIHE)=2219.783 E(IMPR)=50.965 E(VDW )=1682.203 E(ELEC)=-22697.091 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=25.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17956.639 grad(E)=0.653 E(BOND)=560.597 E(ANGL)=197.688 | | E(DIHE)=2219.783 E(IMPR)=50.932 E(VDW )=1682.100 E(ELEC)=-22696.908 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=25.901 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17957.461 grad(E)=0.476 E(BOND)=560.396 E(ANGL)=197.605 | | E(DIHE)=2219.861 E(IMPR)=50.808 E(VDW )=1683.041 E(ELEC)=-22698.371 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=25.913 | | 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= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17957.685 grad(E)=0.683 E(BOND)=560.395 E(ANGL)=197.630 | | E(DIHE)=2219.931 E(IMPR)=50.891 E(VDW )=1683.862 E(ELEC)=-22699.623 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=25.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17958.233 grad(E)=1.034 E(BOND)=560.305 E(ANGL)=197.440 | | E(DIHE)=2220.057 E(IMPR)=50.989 E(VDW )=1685.713 E(ELEC)=-22701.906 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=25.897 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17958.393 grad(E)=0.665 E(BOND)=560.274 E(ANGL)=197.464 | | E(DIHE)=2220.014 E(IMPR)=50.729 E(VDW )=1685.111 E(ELEC)=-22701.172 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=25.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.297 grad(E)=0.509 E(BOND)=560.199 E(ANGL)=197.232 | | E(DIHE)=2219.992 E(IMPR)=50.567 E(VDW )=1686.320 E(ELEC)=-22702.698 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=25.867 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17959.421 grad(E)=0.695 E(BOND)=560.277 E(ANGL)=197.185 | | E(DIHE)=2219.983 E(IMPR)=50.623 E(VDW )=1686.971 E(ELEC)=-22703.506 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=25.848 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17959.755 grad(E)=1.336 E(BOND)=560.930 E(ANGL)=197.156 | | E(DIHE)=2220.085 E(IMPR)=51.158 E(VDW )=1688.723 E(ELEC)=-22706.781 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=25.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17960.035 grad(E)=0.746 E(BOND)=560.608 E(ANGL)=197.131 | | E(DIHE)=2220.042 E(IMPR)=50.636 E(VDW )=1688.011 E(ELEC)=-22705.463 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=25.813 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.881 grad(E)=0.470 E(BOND)=561.134 E(ANGL)=197.144 | | E(DIHE)=2220.141 E(IMPR)=50.468 E(VDW )=1688.996 E(ELEC)=-22707.748 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=25.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17961.024 grad(E)=0.605 E(BOND)=561.579 E(ANGL)=197.232 | | E(DIHE)=2220.206 E(IMPR)=50.517 E(VDW )=1689.608 E(ELEC)=-22709.145 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=25.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17961.893 grad(E)=0.481 E(BOND)=561.911 E(ANGL)=197.070 | | E(DIHE)=2220.204 E(IMPR)=50.556 E(VDW )=1690.656 E(ELEC)=-22711.216 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=25.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17962.005 grad(E)=0.658 E(BOND)=562.169 E(ANGL)=197.051 | | E(DIHE)=2220.210 E(IMPR)=50.733 E(VDW )=1691.199 E(ELEC)=-22712.271 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=25.644 | | 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= 0.0003 ----------------------- | Etotal =-17962.784 grad(E)=0.884 E(BOND)=562.288 E(ANGL)=196.618 | | E(DIHE)=2220.425 E(IMPR)=50.960 E(VDW )=1692.820 E(ELEC)=-22714.699 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=25.561 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17962.819 grad(E)=0.724 E(BOND)=562.230 E(ANGL)=196.666 | | E(DIHE)=2220.386 E(IMPR)=50.825 E(VDW )=1692.540 E(ELEC)=-22714.285 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=25.575 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17963.495 grad(E)=0.743 E(BOND)=562.163 E(ANGL)=196.438 | | E(DIHE)=2220.481 E(IMPR)=50.883 E(VDW )=1693.949 E(ELEC)=-22716.172 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=25.542 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17963.515 grad(E)=0.627 E(BOND)=562.151 E(ANGL)=196.457 | | E(DIHE)=2220.466 E(IMPR)=50.798 E(VDW )=1693.744 E(ELEC)=-22715.900 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=25.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17964.268 grad(E)=0.447 E(BOND)=562.005 E(ANGL)=196.403 | | E(DIHE)=2220.451 E(IMPR)=50.723 E(VDW )=1694.691 E(ELEC)=-22717.313 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=25.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17964.451 grad(E)=0.628 E(BOND)=562.021 E(ANGL)=196.446 | | E(DIHE)=2220.444 E(IMPR)=50.835 E(VDW )=1695.451 E(ELEC)=-22718.427 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=25.564 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17965.092 grad(E)=0.926 E(BOND)=562.016 E(ANGL)=196.752 | | E(DIHE)=2220.514 E(IMPR)=50.959 E(VDW )=1697.255 E(ELEC)=-22721.389 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=25.608 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17965.163 grad(E)=0.688 E(BOND)=561.975 E(ANGL)=196.650 | | E(DIHE)=2220.496 E(IMPR)=50.784 E(VDW )=1696.819 E(ELEC)=-22720.680 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=25.597 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17966.036 grad(E)=0.492 E(BOND)=561.961 E(ANGL)=196.797 | | E(DIHE)=2220.460 E(IMPR)=50.660 E(VDW )=1698.171 E(ELEC)=-22722.907 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=25.641 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17966.083 grad(E)=0.604 E(BOND)=562.022 E(ANGL)=196.879 | | E(DIHE)=2220.451 E(IMPR)=50.718 E(VDW )=1698.573 E(ELEC)=-22723.557 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.654 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17966.863 grad(E)=0.625 E(BOND)=561.781 E(ANGL)=196.591 | | E(DIHE)=2220.337 E(IMPR)=50.872 E(VDW )=1699.912 E(ELEC)=-22725.272 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=25.719 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17966.870 grad(E)=0.689 E(BOND)=561.775 E(ANGL)=196.573 | | E(DIHE)=2220.326 E(IMPR)=50.927 E(VDW )=1700.058 E(ELEC)=-22725.456 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=25.726 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17967.309 grad(E)=0.960 E(BOND)=561.451 E(ANGL)=196.230 | | E(DIHE)=2220.216 E(IMPR)=51.132 E(VDW )=1701.687 E(ELEC)=-22727.088 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=25.804 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17967.416 grad(E)=0.632 E(BOND)=561.507 E(ANGL)=196.309 | | E(DIHE)=2220.248 E(IMPR)=50.906 E(VDW )=1701.185 E(ELEC)=-22726.590 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=25.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17968.060 grad(E)=0.425 E(BOND)=561.266 E(ANGL)=196.143 | | E(DIHE)=2220.233 E(IMPR)=50.742 E(VDW )=1702.176 E(ELEC)=-22727.708 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=25.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17968.182 grad(E)=0.569 E(BOND)=561.193 E(ANGL)=196.086 | | E(DIHE)=2220.228 E(IMPR)=50.781 E(VDW )=1702.841 E(ELEC)=-22728.448 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=25.846 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17968.860 grad(E)=0.618 E(BOND)=561.425 E(ANGL)=196.206 | | E(DIHE)=2220.309 E(IMPR)=50.649 E(VDW )=1704.052 E(ELEC)=-22730.659 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=25.869 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17968.866 grad(E)=0.677 E(BOND)=561.463 E(ANGL)=196.228 | | E(DIHE)=2220.318 E(IMPR)=50.670 E(VDW )=1704.174 E(ELEC)=-22730.879 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=25.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17969.420 grad(E)=0.692 E(BOND)=561.993 E(ANGL)=196.360 | | E(DIHE)=2220.364 E(IMPR)=50.557 E(VDW )=1705.476 E(ELEC)=-22733.338 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=25.889 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17969.441 grad(E)=0.572 E(BOND)=561.889 E(ANGL)=196.325 | | E(DIHE)=2220.356 E(IMPR)=50.504 E(VDW )=1705.268 E(ELEC)=-22732.948 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=25.886 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17970.063 grad(E)=0.389 E(BOND)=562.036 E(ANGL)=196.152 | | E(DIHE)=2220.322 E(IMPR)=50.440 E(VDW )=1705.988 E(ELEC)=-22734.182 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=25.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-17970.284 grad(E)=0.523 E(BOND)=562.349 E(ANGL)=196.069 | | E(DIHE)=2220.292 E(IMPR)=50.518 E(VDW )=1706.754 E(ELEC)=-22735.473 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=25.891 | | 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= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-17971.046 grad(E)=0.566 E(BOND)=562.394 E(ANGL)=195.891 | | E(DIHE)=2220.353 E(IMPR)=50.545 E(VDW )=1707.924 E(ELEC)=-22737.366 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=25.883 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17971.051 grad(E)=0.614 E(BOND)=562.417 E(ANGL)=195.887 | | E(DIHE)=2220.359 E(IMPR)=50.573 E(VDW )=1708.028 E(ELEC)=-22737.532 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=25.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17971.559 grad(E)=0.766 E(BOND)=562.795 E(ANGL)=196.064 | | E(DIHE)=2220.222 E(IMPR)=50.874 E(VDW )=1709.182 E(ELEC)=-22739.847 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=25.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17971.624 grad(E)=0.551 E(BOND)=562.663 E(ANGL)=195.994 | | E(DIHE)=2220.255 E(IMPR)=50.673 E(VDW )=1708.887 E(ELEC)=-22739.263 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=25.869 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17972.241 grad(E)=0.399 E(BOND)=562.884 E(ANGL)=196.158 | | E(DIHE)=2220.170 E(IMPR)=50.694 E(VDW )=1709.544 E(ELEC)=-22740.801 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=25.862 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17972.320 grad(E)=0.533 E(BOND)=563.073 E(ANGL)=196.296 | | E(DIHE)=2220.129 E(IMPR)=50.789 E(VDW )=1709.883 E(ELEC)=-22741.581 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=25.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17972.619 grad(E)=1.015 E(BOND)=562.919 E(ANGL)=196.380 | | E(DIHE)=2220.090 E(IMPR)=51.040 E(VDW )=1710.958 E(ELEC)=-22743.141 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=25.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17972.742 grad(E)=0.632 E(BOND)=562.935 E(ANGL)=196.326 | | E(DIHE)=2220.103 E(IMPR)=50.792 E(VDW )=1710.578 E(ELEC)=-22742.595 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=25.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-17973.302 grad(E)=0.400 E(BOND)=562.617 E(ANGL)=196.283 | | E(DIHE)=2220.112 E(IMPR)=50.574 E(VDW )=1711.310 E(ELEC)=-22743.377 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=25.883 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17973.369 grad(E)=0.509 E(BOND)=562.524 E(ANGL)=196.302 | | E(DIHE)=2220.118 E(IMPR)=50.558 E(VDW )=1711.670 E(ELEC)=-22743.755 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=25.891 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17973.918 grad(E)=0.441 E(BOND)=562.265 E(ANGL)=196.251 | | E(DIHE)=2220.125 E(IMPR)=50.486 E(VDW )=1712.343 E(ELEC)=-22744.567 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=25.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17973.992 grad(E)=0.618 E(BOND)=562.189 E(ANGL)=196.266 | | E(DIHE)=2220.131 E(IMPR)=50.547 E(VDW )=1712.702 E(ELEC)=-22744.991 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=25.886 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17974.349 grad(E)=0.786 E(BOND)=562.247 E(ANGL)=196.347 | | E(DIHE)=2220.109 E(IMPR)=50.704 E(VDW )=1713.789 E(ELEC)=-22746.677 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=25.869 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17974.428 grad(E)=0.519 E(BOND)=562.197 E(ANGL)=196.300 | | E(DIHE)=2220.114 E(IMPR)=50.534 E(VDW )=1713.461 E(ELEC)=-22746.174 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=25.874 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17974.881 grad(E)=0.353 E(BOND)=562.232 E(ANGL)=196.303 | | E(DIHE)=2220.117 E(IMPR)=50.517 E(VDW )=1714.057 E(ELEC)=-22747.253 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=25.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17975.013 grad(E)=0.480 E(BOND)=562.347 E(ANGL)=196.359 | | E(DIHE)=2220.121 E(IMPR)=50.625 E(VDW )=1714.600 E(ELEC)=-22748.224 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=25.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17975.590 grad(E)=0.412 E(BOND)=562.294 E(ANGL)=196.382 | | E(DIHE)=2220.139 E(IMPR)=50.577 E(VDW )=1715.595 E(ELEC)=-22749.747 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=25.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17975.603 grad(E)=0.476 E(BOND)=562.311 E(ANGL)=196.402 | | E(DIHE)=2220.143 E(IMPR)=50.609 E(VDW )=1715.772 E(ELEC)=-22750.013 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=25.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-17976.170 grad(E)=0.570 E(BOND)=562.403 E(ANGL)=196.221 | | E(DIHE)=2220.095 E(IMPR)=50.804 E(VDW )=1716.882 E(ELEC)=-22751.663 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=25.832 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17976.171 grad(E)=0.558 E(BOND)=562.397 E(ANGL)=196.222 | | E(DIHE)=2220.096 E(IMPR)=50.795 E(VDW )=1716.859 E(ELEC)=-22751.628 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=25.833 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17976.570 grad(E)=0.695 E(BOND)=562.768 E(ANGL)=196.048 | | E(DIHE)=2220.148 E(IMPR)=50.890 E(VDW )=1717.992 E(ELEC)=-22753.439 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=25.784 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17976.609 grad(E)=0.521 E(BOND)=562.660 E(ANGL)=196.073 | | E(DIHE)=2220.135 E(IMPR)=50.781 E(VDW )=1717.731 E(ELEC)=-22753.027 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=25.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17977.108 grad(E)=0.386 E(BOND)=562.950 E(ANGL)=196.053 | | E(DIHE)=2220.161 E(IMPR)=50.683 E(VDW )=1718.490 E(ELEC)=-22754.473 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=25.752 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17977.159 grad(E)=0.505 E(BOND)=563.129 E(ANGL)=196.078 | | E(DIHE)=2220.173 E(IMPR)=50.709 E(VDW )=1718.826 E(ELEC)=-22755.105 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=25.733 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17977.485 grad(E)=0.729 E(BOND)=563.444 E(ANGL)=196.190 | | E(DIHE)=2220.192 E(IMPR)=50.779 E(VDW )=1719.899 E(ELEC)=-22756.998 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=25.716 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17977.537 grad(E)=0.515 E(BOND)=563.335 E(ANGL)=196.144 | | E(DIHE)=2220.186 E(IMPR)=50.665 E(VDW )=1719.607 E(ELEC)=-22756.488 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=25.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17978.009 grad(E)=0.379 E(BOND)=563.363 E(ANGL)=196.136 | | E(DIHE)=2220.275 E(IMPR)=50.487 E(VDW )=1720.377 E(ELEC)=-22757.632 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=25.736 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17978.040 grad(E)=0.475 E(BOND)=563.412 E(ANGL)=196.157 | | E(DIHE)=2220.306 E(IMPR)=50.482 E(VDW )=1720.636 E(ELEC)=-22758.013 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=25.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17978.431 grad(E)=0.643 E(BOND)=563.244 E(ANGL)=195.906 | | E(DIHE)=2220.390 E(IMPR)=50.535 E(VDW )=1721.374 E(ELEC)=-22758.878 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=25.773 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17978.434 grad(E)=0.588 E(BOND)=563.251 E(ANGL)=195.922 | | E(DIHE)=2220.382 E(IMPR)=50.507 E(VDW )=1721.312 E(ELEC)=-22758.807 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=25.770 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17978.884 grad(E)=0.404 E(BOND)=563.046 E(ANGL)=195.689 | | E(DIHE)=2220.390 E(IMPR)=50.432 E(VDW )=1721.934 E(ELEC)=-22759.408 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=25.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17978.893 grad(E)=0.460 E(BOND)=563.029 E(ANGL)=195.662 | | E(DIHE)=2220.392 E(IMPR)=50.453 E(VDW )=1722.037 E(ELEC)=-22759.505 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=25.799 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17979.308 grad(E)=0.324 E(BOND)=562.855 E(ANGL)=195.609 | | E(DIHE)=2220.358 E(IMPR)=50.363 E(VDW )=1722.444 E(ELEC)=-22759.990 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=25.807 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-17979.435 grad(E)=0.456 E(BOND)=562.783 E(ANGL)=195.611 | | E(DIHE)=2220.330 E(IMPR)=50.384 E(VDW )=1722.831 E(ELEC)=-22760.441 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=25.815 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-17979.776 grad(E)=0.724 E(BOND)=562.747 E(ANGL)=195.655 | | E(DIHE)=2220.251 E(IMPR)=50.566 E(VDW )=1723.499 E(ELEC)=-22761.579 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=25.840 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17979.827 grad(E)=0.518 E(BOND)=562.725 E(ANGL)=195.623 | | E(DIHE)=2220.270 E(IMPR)=50.435 E(VDW )=1723.320 E(ELEC)=-22761.279 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=25.833 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17980.217 grad(E)=0.469 E(BOND)=562.717 E(ANGL)=195.713 | | E(DIHE)=2220.139 E(IMPR)=50.435 E(VDW )=1723.743 E(ELEC)=-22762.066 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=25.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17980.217 grad(E)=0.468 E(BOND)=562.717 E(ANGL)=195.712 | | E(DIHE)=2220.139 E(IMPR)=50.434 E(VDW )=1723.742 E(ELEC)=-22762.063 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=25.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17980.637 grad(E)=0.344 E(BOND)=562.608 E(ANGL)=195.784 | | E(DIHE)=2220.045 E(IMPR)=50.372 E(VDW )=1723.993 E(ELEC)=-22762.553 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=25.878 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17980.685 grad(E)=0.455 E(BOND)=562.603 E(ANGL)=195.843 | | E(DIHE)=2220.002 E(IMPR)=50.411 E(VDW )=1724.113 E(ELEC)=-22762.781 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=25.887 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17981.057 grad(E)=0.562 E(BOND)=562.353 E(ANGL)=195.895 | | E(DIHE)=2219.929 E(IMPR)=50.456 E(VDW )=1724.558 E(ELEC)=-22763.341 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=25.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17981.066 grad(E)=0.482 E(BOND)=562.373 E(ANGL)=195.880 | | E(DIHE)=2219.939 E(IMPR)=50.414 E(VDW )=1724.497 E(ELEC)=-22763.265 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=25.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17981.505 grad(E)=0.359 E(BOND)=562.318 E(ANGL)=195.880 | | E(DIHE)=2219.924 E(IMPR)=50.387 E(VDW )=1724.924 E(ELEC)=-22764.007 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=25.915 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17981.515 grad(E)=0.413 E(BOND)=562.329 E(ANGL)=195.891 | | E(DIHE)=2219.922 E(IMPR)=50.413 E(VDW )=1724.999 E(ELEC)=-22764.136 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=25.917 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17981.939 grad(E)=0.351 E(BOND)=562.705 E(ANGL)=196.004 | | E(DIHE)=2219.810 E(IMPR)=50.364 E(VDW )=1725.328 E(ELEC)=-22765.249 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=25.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17981.976 grad(E)=0.463 E(BOND)=562.900 E(ANGL)=196.079 | | E(DIHE)=2219.767 E(IMPR)=50.395 E(VDW )=1725.463 E(ELEC)=-22765.696 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=25.944 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17982.046 grad(E)=0.957 E(BOND)=563.408 E(ANGL)=196.122 | | E(DIHE)=2219.692 E(IMPR)=50.529 E(VDW )=1725.941 E(ELEC)=-22766.880 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=25.950 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17982.226 grad(E)=0.472 E(BOND)=563.145 E(ANGL)=196.083 | | E(DIHE)=2219.726 E(IMPR)=50.308 E(VDW )=1725.719 E(ELEC)=-22766.337 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=25.947 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17982.578 grad(E)=0.311 E(BOND)=563.201 E(ANGL)=195.932 | | E(DIHE)=2219.727 E(IMPR)=50.176 E(VDW )=1725.986 E(ELEC)=-22766.716 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=25.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17982.650 grad(E)=0.413 E(BOND)=563.297 E(ANGL)=195.860 | | E(DIHE)=2219.731 E(IMPR)=50.160 E(VDW )=1726.175 E(ELEC)=-22766.979 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=25.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17983.048 grad(E)=0.377 E(BOND)=563.203 E(ANGL)=195.674 | | E(DIHE)=2219.697 E(IMPR)=50.162 E(VDW )=1726.473 E(ELEC)=-22767.320 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.886 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17983.070 grad(E)=0.471 E(BOND)=563.201 E(ANGL)=195.636 | | E(DIHE)=2219.689 E(IMPR)=50.210 E(VDW )=1726.561 E(ELEC)=-22767.418 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=25.874 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17983.356 grad(E)=0.657 E(BOND)=563.296 E(ANGL)=195.657 | | E(DIHE)=2219.720 E(IMPR)=50.348 E(VDW )=1726.813 E(ELEC)=-22768.173 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=25.797 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17983.388 grad(E)=0.486 E(BOND)=563.254 E(ANGL)=195.640 | | E(DIHE)=2219.712 E(IMPR)=50.249 E(VDW )=1726.751 E(ELEC)=-22767.992 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=25.815 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.777 grad(E)=0.333 E(BOND)=563.407 E(ANGL)=195.744 | | E(DIHE)=2219.701 E(IMPR)=50.241 E(VDW )=1726.889 E(ELEC)=-22768.677 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17983.797 grad(E)=0.405 E(BOND)=563.475 E(ANGL)=195.788 | | E(DIHE)=2219.700 E(IMPR)=50.284 E(VDW )=1726.929 E(ELEC)=-22768.870 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=25.721 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17984.174 grad(E)=0.313 E(BOND)=563.383 E(ANGL)=195.789 | | E(DIHE)=2219.654 E(IMPR)=50.309 E(VDW )=1727.061 E(ELEC)=-22769.158 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=25.644 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17984.222 grad(E)=0.423 E(BOND)=563.384 E(ANGL)=195.819 | | E(DIHE)=2219.634 E(IMPR)=50.380 E(VDW )=1727.129 E(ELEC)=-22769.302 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=25.606 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17984.497 grad(E)=0.621 E(BOND)=562.925 E(ANGL)=195.811 | | E(DIHE)=2219.713 E(IMPR)=50.352 E(VDW )=1727.281 E(ELEC)=-22769.212 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=25.508 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17984.536 grad(E)=0.446 E(BOND)=563.022 E(ANGL)=195.799 | | E(DIHE)=2219.692 E(IMPR)=50.288 E(VDW )=1727.240 E(ELEC)=-22769.236 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=25.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17984.901 grad(E)=0.340 E(BOND)=562.687 E(ANGL)=195.844 | | E(DIHE)=2219.645 E(IMPR)=50.169 E(VDW )=1727.275 E(ELEC)=-22769.156 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=25.487 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17984.911 grad(E)=0.397 E(BOND)=562.640 E(ANGL)=195.864 | | E(DIHE)=2219.637 E(IMPR)=50.175 E(VDW )=1727.283 E(ELEC)=-22769.140 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=25.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17985.234 grad(E)=0.430 E(BOND)=562.760 E(ANGL)=195.943 | | E(DIHE)=2219.566 E(IMPR)=50.218 E(VDW )=1727.227 E(ELEC)=-22769.557 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=25.465 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17985.236 grad(E)=0.468 E(BOND)=562.778 E(ANGL)=195.955 | | E(DIHE)=2219.559 E(IMPR)=50.237 E(VDW )=1727.222 E(ELEC)=-22769.596 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=25.463 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17985.509 grad(E)=0.475 E(BOND)=563.089 E(ANGL)=196.089 | | E(DIHE)=2219.529 E(IMPR)=50.232 E(VDW )=1727.169 E(ELEC)=-22770.212 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=25.466 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17985.516 grad(E)=0.405 E(BOND)=563.037 E(ANGL)=196.065 | | E(DIHE)=2219.533 E(IMPR)=50.205 E(VDW )=1727.175 E(ELEC)=-22770.128 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=25.466 | | 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 | ------------------------------------------------------------------------------- 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 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.096 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.206 E(NOE)= 2.131 ========== spectrum 1 restraint 505 ========== set-i-atoms 78 VAL HN set-j-atoms 79 SER HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.240 E(NOE)= 2.878 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.367 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.257 E(NOE)= 3.305 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 1129 NOEs X-PLOR> evaluate ($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 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.086 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.126 E(NOE)= 0.795 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.769 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 3.002 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.142 E(NOE)= 1.001 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.837 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.098 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.148 E(NOE)= 1.091 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.096 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.206 E(NOE)= 2.131 ========== spectrum 1 restraint 479 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.878 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 505 ========== set-i-atoms 78 VAL HN set-j-atoms 79 SER HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.240 E(NOE)= 2.878 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.595 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.367 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.257 E(NOE)= 3.305 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.139 E(NOE)= 0.967 ========== spectrum 1 restraint 597 ========== set-i-atoms 96 VAL HN set-j-atoms 96 VAL HB R= 3.470 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.140 E(NOE)= 0.983 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 648 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.977 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.567 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.127 E(NOE)= 0.810 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 16 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 16 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.212396E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.649 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.649088 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 50 N | 50 CA ) 1.522 1.466 0.056 0.787 250.000 ( 78 N | 78 CA ) 1.404 1.458 -0.054 0.725 250.000 ( 81 N | 81 CA ) 1.393 1.458 -0.065 1.072 250.000 ( 90 C | 91 N ) 1.278 1.329 -0.051 0.662 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187507E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 CD2 | 5 NE2 | 5 HE2 ) 118.008 125.505 -7.498 0.856 50.000 ( 5 HE2 | 5 NE2 | 5 CE1 ) 116.608 125.190 -8.581 1.122 50.000 ( 4 C | 5 N | 5 HN ) 112.808 119.249 -6.441 0.632 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.161 120.002 -5.840 0.520 50.000 ( 34 HN | 34 N | 34 CA ) 113.748 119.237 -5.489 0.459 50.000 ( 34 CB | 34 CG | 34 HG ) 101.713 109.249 -7.535 0.865 50.000 ( 34 HG | 34 CG | 34 CD1 ) 114.156 108.128 6.028 0.553 50.000 ( 78 HN | 78 N | 78 CA ) 110.949 119.237 -8.288 1.046 50.000 ( 78 N | 78 CA | 78 C ) 104.701 111.140 -6.438 3.157 250.000 ( 78 C | 79 N | 79 HN ) 112.563 119.249 -6.686 0.681 50.000 ( 81 HN | 81 N | 81 CA ) 112.438 119.237 -6.798 0.704 50.000 ( 80 C | 81 N | 81 HN ) 125.212 119.249 5.963 0.542 50.000 ( 88 HA | 88 CA | 88 C ) 103.969 108.991 -5.022 0.384 50.000 ( 91 CA | 91 CB | 91 HB ) 102.132 108.278 -6.146 0.575 50.000 ( 96 CA | 96 CB | 96 HB ) 102.708 108.278 -5.569 0.472 50.000 ( 99 N | 99 CA | 99 HA ) 102.748 108.051 -5.302 0.428 50.000 ( 101 N | 101 CA | 101 CB ) 116.261 110.476 5.785 2.548 250.000 ( 100 C | 101 N | 101 CA ) 130.330 121.654 8.676 5.733 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.054 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05422 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.592 180.000 5.408 0.891 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -174.165 180.000 -5.835 1.037 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 169.211 180.000 10.789 3.546 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -167.660 180.000 -12.340 4.639 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.933 180.000 7.067 1.521 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.227 180.000 5.773 1.015 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.836 180.000 5.164 0.812 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.908 180.000 5.092 0.790 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 173.131 180.000 6.869 1.437 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -173.524 180.000 -6.476 1.277 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 173.895 180.000 6.105 1.135 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.257 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.25695 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4817 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4817 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 158848 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3539.503 grad(E)=3.026 E(BOND)=47.695 E(ANGL)=154.800 | | E(DIHE)=443.907 E(IMPR)=50.205 E(VDW )=-392.208 E(ELEC)=-3872.497 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=25.466 | | 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 | ------------------------------------------------------------------------------- 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: 1586 atoms have been selected out of 4817 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_7.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= 4817 current= 0 HEAP: maximum use= 2461395 current use= 822672 X-PLOR: total CPU time= 890.7400 s X-PLOR: entry time at 08:06:50 12-Jan-04 X-PLOR: exit time at 08:21:44 12-Jan-04