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 02:10:38 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_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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_13.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 712.943 COOR>REMARK E-NOE_restraints: 19.6292 COOR>REMARK E-CDIH_restraints: 0.451287 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.864745E-02 COOR>REMARK RMS-CDIH_restraints: 0.246408 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 16 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 08:19:25 created by user: COOR>ATOM 1 HA GLU 1 1.361 0.082 -2.054 1.00 0.00 COOR>ATOM 2 CB GLU 1 3.031 1.192 -1.310 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.993000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -16.636000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.269000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -38.743000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.236000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.543000 X-PLOR>evaluate ($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= 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) 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= 1655(MAXA= 36000) NBOND= 1644(MAXB= 36000) NTHETA= 2948(MAXT= 36000) NGRP= 126(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= 2303(MAXA= 36000) NBOND= 2076(MAXB= 36000) NTHETA= 3164(MAXT= 36000) NGRP= 342(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= 1757(MAXA= 36000) NBOND= 1712(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 160(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= 2405(MAXA= 36000) NBOND= 2144(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 376(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= 1775(MAXA= 36000) NBOND= 1724(MAXB= 36000) NTHETA= 2988(MAXT= 36000) NGRP= 166(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= 2423(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3204(MAXT= 36000) NGRP= 382(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= 1775(MAXA= 36000) NBOND= 1724(MAXB= 36000) NTHETA= 2988(MAXT= 36000) NGRP= 166(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= 2423(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3204(MAXT= 36000) NGRP= 382(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= 1799(MAXA= 36000) NBOND= 1740(MAXB= 36000) NTHETA= 2996(MAXT= 36000) NGRP= 174(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= 2447(MAXA= 36000) NBOND= 2172(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 390(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= 2165(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3118(MAXT= 36000) NGRP= 296(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= 2813(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 512(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= 2285(MAXA= 36000) NBOND= 2064(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 336(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= 2933(MAXA= 36000) NBOND= 2496(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 552(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= 2285(MAXA= 36000) NBOND= 2064(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 336(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= 2933(MAXA= 36000) NBOND= 2496(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 552(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= 2288(MAXA= 36000) NBOND= 2066(MAXB= 36000) NTHETA= 3159(MAXT= 36000) NGRP= 337(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= 2936(MAXA= 36000) NBOND= 2498(MAXB= 36000) NTHETA= 3375(MAXT= 36000) NGRP= 553(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= 2324(MAXA= 36000) NBOND= 2090(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 349(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= 2972(MAXA= 36000) NBOND= 2522(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 565(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= 2375(MAXA= 36000) NBOND= 2124(MAXB= 36000) NTHETA= 3188(MAXT= 36000) NGRP= 366(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= 3023(MAXA= 36000) NBOND= 2556(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 582(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= 2387(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 370(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= 3035(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 586(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= 2387(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 370(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= 3035(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 586(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= 2387(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 370(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= 3035(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 586(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= 2387(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 370(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= 3035(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 586(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= 2387(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 370(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= 3035(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 586(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= 2387(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 370(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= 3035(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 586(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= 2387(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 370(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= 3035(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 586(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= 2465(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3218(MAXT= 36000) NGRP= 396(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= 3113(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3434(MAXT= 36000) NGRP= 612(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= 2696(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 473(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= 3344(MAXA= 36000) NBOND= 2770(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 689(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= 2888(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 537(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= 3536(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 753(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= 3086(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3425(MAXT= 36000) NGRP= 603(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= 3734(MAXA= 36000) NBOND= 3030(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 819(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= 3092(MAXA= 36000) NBOND= 2602(MAXB= 36000) NTHETA= 3427(MAXT= 36000) NGRP= 605(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= 3740(MAXA= 36000) NBOND= 3034(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 821(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= 3326(MAXA= 36000) NBOND= 2758(MAXB= 36000) NTHETA= 3505(MAXT= 36000) NGRP= 683(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= 3974(MAXA= 36000) NBOND= 3190(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 899(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= 3386(MAXA= 36000) NBOND= 2798(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 703(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= 4034(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 919(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= 3470(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 3553(MAXT= 36000) NGRP= 731(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= 4118(MAXA= 36000) NBOND= 3286(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 947(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= 3728(MAXA= 36000) NBOND= 3026(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 817(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= 4376(MAXA= 36000) NBOND= 3458(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 1033(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= 3737(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 820(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= 4385(MAXA= 36000) NBOND= 3464(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 1036(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= 3854(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 859(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= 4502(MAXA= 36000) NBOND= 3542(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 1075(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= 4208(MAXA= 36000) NBOND= 3346(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 977(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(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= 4334(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 1019(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= 4982(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1235(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= 4334(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 1019(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= 4982(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1235(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= 4334(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 1019(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= 4982(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1235(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= 4334(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 1019(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= 4982(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1235(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= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(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= 5039(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1254(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= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(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= 5039(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1254(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= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(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= 5039(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1254(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= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(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= 5039(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1254(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= 4427(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 1050(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= 5075(MAXA= 36000) NBOND= 3924(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1266(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= 4511(MAXA= 36000) NBOND= 3548(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 1078(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= 5159(MAXA= 36000) NBOND= 3980(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1294(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= 4580(MAXA= 36000) NBOND= 3594(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 1101(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= 5228(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 1317(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= 4586(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 1103(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= 5234(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 1319(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= 4586(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 1103(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= 5234(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 1319(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= 4646(MAXA= 36000) NBOND= 3638(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 1123(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= 5294(MAXA= 36000) NBOND= 4070(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1339(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= 4814(MAXA= 36000) NBOND= 3750(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 1179(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= 5462(MAXA= 36000) NBOND= 4182(MAXB= 36000) NTHETA= 4217(MAXT= 36000) NGRP= 1395(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= 4982(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1235(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= 5630(MAXA= 36000) NBOND= 4294(MAXB= 36000) NTHETA= 4273(MAXT= 36000) NGRP= 1451(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= 4991(MAXA= 36000) NBOND= 3868(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1238(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= 5639(MAXA= 36000) NBOND= 4300(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 1454(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= 4991(MAXA= 36000) NBOND= 3868(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1238(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= 5639(MAXA= 36000) NBOND= 4300(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 1454(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 5021(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1248(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= 5669(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1464(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5672(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1465(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5672(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1465(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5672(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1465(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5672(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1465(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5672(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1465(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5672(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1465(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5672(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1465(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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= 5024(MAXA= 36000) NBOND= 3890(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1249(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 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 3 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN: 2 atoms have been selected out of 5024 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 5024 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5024 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 5024 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5024 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5024 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5024 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3438 atoms have been selected out of 5024 SELRPN: 3438 atoms have been selected out of 5024 SELRPN: 3438 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5024 SELRPN: 1586 atoms have been selected out of 5024 SELRPN: 1586 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10314 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12433 exclusions, 4145 interactions(1-4) and 8288 GB exclusions NBONDS: found 475557 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9580.182 grad(E)=15.106 E(BOND)=174.178 E(ANGL)=249.685 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1096.989 E(ELEC)=-11832.177 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9668.986 grad(E)=13.907 E(BOND)=178.702 E(ANGL)=256.344 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1088.295 E(ELEC)=-11923.471 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9804.496 grad(E)=13.357 E(BOND)=266.099 E(ANGL)=381.825 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1059.412 E(ELEC)=-12242.976 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9966.499 grad(E)=12.391 E(BOND)=387.528 E(ANGL)=306.343 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1037.689 E(ELEC)=-12429.203 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10037.534 grad(E)=12.656 E(BOND)=615.739 E(ANGL)=259.127 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1013.765 E(ELEC)=-12657.309 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10258.533 grad(E)=12.326 E(BOND)=656.051 E(ANGL)=261.663 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1014.805 E(ELEC)=-12922.195 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-10397.974 grad(E)=13.777 E(BOND)=943.219 E(ANGL)=282.902 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1029.940 E(ELEC)=-13385.178 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10741.894 grad(E)=16.170 E(BOND)=818.645 E(ANGL)=344.552 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1077.183 E(ELEC)=-13713.417 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10742.976 grad(E)=15.766 E(BOND)=818.508 E(ANGL)=330.512 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1073.180 E(ELEC)=-13696.319 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11139.045 grad(E)=13.949 E(BOND)=767.186 E(ANGL)=315.988 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1116.117 E(ELEC)=-14069.480 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11139.634 grad(E)=14.108 E(BOND)=770.261 E(ANGL)=324.072 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1119.063 E(ELEC)=-14084.174 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11282.556 grad(E)=13.254 E(BOND)=521.662 E(ANGL)=304.186 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1114.126 E(ELEC)=-13953.673 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11296.736 grad(E)=12.353 E(BOND)=563.177 E(ANGL)=278.352 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1114.739 E(ELEC)=-13984.147 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11361.621 grad(E)=11.961 E(BOND)=481.434 E(ANGL)=262.676 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1113.713 E(ELEC)=-13950.587 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11379.550 grad(E)=12.304 E(BOND)=429.473 E(ANGL)=267.932 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1113.276 E(ELEC)=-13921.374 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11440.072 grad(E)=12.607 E(BOND)=362.658 E(ANGL)=348.883 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1099.506 E(ELEC)=-13982.264 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11443.319 grad(E)=12.255 E(BOND)=372.155 E(ANGL)=322.700 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1101.747 E(ELEC)=-13971.065 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11537.433 grad(E)=12.129 E(BOND)=333.689 E(ANGL)=320.197 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1095.022 E(ELEC)=-14017.484 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11629.563 grad(E)=13.069 E(BOND)=348.280 E(ANGL)=326.699 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1090.790 E(ELEC)=-14126.476 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475751 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11814.279 grad(E)=13.675 E(BOND)=497.930 E(ANGL)=302.523 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1070.722 E(ELEC)=-14416.597 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11814.312 grad(E)=13.637 E(BOND)=494.909 E(ANGL)=301.598 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1070.785 E(ELEC)=-14412.747 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11934.833 grad(E)=12.612 E(BOND)=737.135 E(ANGL)=282.914 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1042.206 E(ELEC)=-14728.232 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11951.360 grad(E)=12.029 E(BOND)=651.347 E(ANGL)=265.179 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1047.841 E(ELEC)=-14646.870 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11993.583 grad(E)=11.837 E(BOND)=600.648 E(ANGL)=266.406 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1044.843 E(ELEC)=-14636.623 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12014.761 grad(E)=12.118 E(BOND)=558.810 E(ANGL)=276.811 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1041.217 E(ELEC)=-14622.742 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12069.099 grad(E)=12.601 E(BOND)=466.470 E(ANGL)=295.824 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1049.442 E(ELEC)=-14611.978 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12070.543 grad(E)=12.347 E(BOND)=476.647 E(ANGL)=287.024 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1048.053 E(ELEC)=-14613.411 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12151.009 grad(E)=12.214 E(BOND)=444.091 E(ANGL)=293.821 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1069.603 E(ELEC)=-14689.668 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-12169.056 grad(E)=12.621 E(BOND)=446.584 E(ANGL)=312.758 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1092.801 E(ELEC)=-14752.342 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12205.642 grad(E)=13.331 E(BOND)=440.941 E(ANGL)=312.609 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1111.642 E(ELEC)=-14801.977 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-12228.951 grad(E)=12.068 E(BOND)=437.827 E(ANGL)=280.979 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1103.636 E(ELEC)=-14782.537 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12280.420 grad(E)=11.853 E(BOND)=451.004 E(ANGL)=273.938 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1111.111 E(ELEC)=-14847.615 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-12342.041 grad(E)=12.500 E(BOND)=562.227 E(ANGL)=286.387 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1142.665 E(ELEC)=-15064.464 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-12345.186 grad(E)=12.184 E(BOND)=534.764 E(ANGL)=278.384 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1136.273 E(ELEC)=-15025.750 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476259 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-12401.982 grad(E)=13.229 E(BOND)=690.872 E(ANGL)=325.053 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1188.239 E(ELEC)=-15337.290 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-12416.928 grad(E)=12.353 E(BOND)=627.259 E(ANGL)=292.986 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1168.808 E(ELEC)=-15237.125 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12518.641 grad(E)=11.941 E(BOND)=575.327 E(ANGL)=270.596 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1208.184 E(ELEC)=-15303.891 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-12536.005 grad(E)=12.372 E(BOND)=565.098 E(ANGL)=276.532 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1239.007 E(ELEC)=-15347.785 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 39 ------ stepsize= 0.0009 ----------------------- | Etotal =-12531.835 grad(E)=13.677 E(BOND)=579.942 E(ANGL)=358.302 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1328.685 E(ELEC)=-15529.907 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-12595.577 grad(E)=12.037 E(BOND)=549.031 E(ANGL)=283.904 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1279.229 E(ELEC)=-15438.884 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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 | ------------------------------------------------------------------------------- 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 5024 X-PLOR> vector do (refx=x) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1925 atoms have been selected out of 5024 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5024 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5024 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5024 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5024 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5024 SELRPN: 0 atoms have been selected out of 5024 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15072 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12433 exclusions, 4145 interactions(1-4) and 8288 GB exclusions NBONDS: found 476497 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 =-12595.577 grad(E)=12.037 E(BOND)=549.031 E(ANGL)=283.904 | | E(DIHE)=708.246 E(IMPR)=2.817 E(VDW )=1279.229 E(ELEC)=-15438.884 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=19.629 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12607.466 grad(E)=11.744 E(BOND)=540.235 E(ANGL)=282.140 | | E(DIHE)=708.200 E(IMPR)=2.863 E(VDW )=1277.491 E(ELEC)=-15438.423 | | E(HARM)=0.001 E(CDIH)=0.444 E(NCS )=0.000 E(NOE )=19.583 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12701.230 grad(E)=9.230 E(BOND)=472.941 E(ANGL)=267.272 | | E(DIHE)=707.786 E(IMPR)=3.334 E(VDW )=1262.106 E(ELEC)=-15434.280 | | E(HARM)=0.051 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12842.196 grad(E)=6.393 E(BOND)=403.644 E(ANGL)=230.305 | | E(DIHE)=706.363 E(IMPR)=5.925 E(VDW )=1212.526 E(ELEC)=-15420.044 | | E(HARM)=0.846 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=17.773 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12958.137 grad(E)=4.748 E(BOND)=361.299 E(ANGL)=209.825 | | E(DIHE)=705.261 E(IMPR)=4.165 E(VDW )=1167.234 E(ELEC)=-15424.181 | | E(HARM)=1.457 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=16.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-13003.409 grad(E)=5.958 E(BOND)=365.991 E(ANGL)=196.052 | | E(DIHE)=703.975 E(IMPR)=22.767 E(VDW )=1118.520 E(ELEC)=-15428.990 | | E(HARM)=2.883 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=14.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-13137.667 grad(E)=5.742 E(BOND)=347.289 E(ANGL)=171.904 | | E(DIHE)=701.390 E(IMPR)=64.024 E(VDW )=1031.772 E(ELEC)=-15474.998 | | E(HARM)=7.579 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=10.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-13139.099 grad(E)=6.618 E(BOND)=359.160 E(ANGL)=174.205 | | E(DIHE)=700.973 E(IMPR)=67.763 E(VDW )=1019.389 E(ELEC)=-15482.605 | | E(HARM)=8.717 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=10.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-13297.783 grad(E)=5.888 E(BOND)=322.591 E(ANGL)=192.241 | | E(DIHE)=696.085 E(IMPR)=72.744 E(VDW )=922.960 E(ELEC)=-15539.456 | | E(HARM)=21.998 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=7.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-13298.324 grad(E)=5.586 E(BOND)=318.516 E(ANGL)=189.477 | | E(DIHE)=696.342 E(IMPR)=72.377 E(VDW )=927.375 E(ELEC)=-15536.359 | | E(HARM)=21.062 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=7.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-13394.969 grad(E)=5.782 E(BOND)=320.530 E(ANGL)=190.140 | | E(DIHE)=693.590 E(IMPR)=66.605 E(VDW )=887.524 E(ELEC)=-15593.115 | | E(HARM)=31.232 E(CDIH)=2.141 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-13395.708 grad(E)=5.372 E(BOND)=314.054 E(ANGL)=188.780 | | E(DIHE)=693.800 E(IMPR)=66.889 E(VDW )=890.401 E(ELEC)=-15588.588 | | E(HARM)=30.280 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-13483.661 grad(E)=5.214 E(BOND)=338.559 E(ANGL)=183.609 | | E(DIHE)=691.748 E(IMPR)=64.867 E(VDW )=860.699 E(ELEC)=-15671.787 | | E(HARM)=41.023 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=5.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-13484.597 grad(E)=4.696 E(BOND)=328.790 E(ANGL)=183.031 | | E(DIHE)=691.931 E(IMPR)=64.913 E(VDW )=863.247 E(ELEC)=-15664.046 | | E(HARM)=39.896 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-13566.151 grad(E)=3.311 E(BOND)=356.169 E(ANGL)=180.918 | | E(DIHE)=690.627 E(IMPR)=61.759 E(VDW )=840.229 E(ELEC)=-15754.760 | | E(HARM)=51.555 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-13568.585 grad(E)=3.884 E(BOND)=372.496 E(ANGL)=182.615 | | E(DIHE)=690.387 E(IMPR)=61.631 E(VDW )=835.937 E(ELEC)=-15773.456 | | E(HARM)=54.299 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=5.807 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13632.305 grad(E)=3.416 E(BOND)=376.826 E(ANGL)=168.976 | | E(DIHE)=689.379 E(IMPR)=62.600 E(VDW )=820.787 E(ELEC)=-15820.934 | | E(HARM)=63.058 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=5.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-13633.822 grad(E)=3.941 E(BOND)=385.335 E(ANGL)=167.967 | | E(DIHE)=689.212 E(IMPR)=62.948 E(VDW )=818.284 E(ELEC)=-15829.431 | | E(HARM)=64.810 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=5.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13699.919 grad(E)=3.545 E(BOND)=371.173 E(ANGL)=157.380 | | E(DIHE)=688.245 E(IMPR)=63.650 E(VDW )=804.010 E(ELEC)=-15868.620 | | E(HARM)=75.896 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13699.927 grad(E)=3.586 E(BOND)=371.570 E(ANGL)=157.393 | | E(DIHE)=688.235 E(IMPR)=63.666 E(VDW )=803.864 E(ELEC)=-15869.070 | | E(HARM)=76.039 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13754.100 grad(E)=3.341 E(BOND)=333.960 E(ANGL)=157.144 | | E(DIHE)=688.225 E(IMPR)=62.392 E(VDW )=804.182 E(ELEC)=-15891.297 | | E(HARM)=83.778 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=5.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-13754.105 grad(E)=3.372 E(BOND)=333.972 E(ANGL)=157.245 | | E(DIHE)=688.225 E(IMPR)=62.384 E(VDW )=804.196 E(ELEC)=-15891.504 | | E(HARM)=83.860 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-13799.139 grad(E)=3.423 E(BOND)=300.179 E(ANGL)=151.482 | | E(DIHE)=687.155 E(IMPR)=61.400 E(VDW )=807.738 E(ELEC)=-15907.204 | | E(HARM)=92.087 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=6.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-13799.447 grad(E)=3.149 E(BOND)=299.838 E(ANGL)=151.320 | | E(DIHE)=687.235 E(IMPR)=61.450 E(VDW )=807.390 E(ELEC)=-15906.017 | | E(HARM)=91.392 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13846.383 grad(E)=2.773 E(BOND)=293.982 E(ANGL)=141.321 | | E(DIHE)=686.452 E(IMPR)=60.278 E(VDW )=810.372 E(ELEC)=-15945.354 | | E(HARM)=98.682 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=6.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13848.314 grad(E)=3.366 E(BOND)=299.658 E(ANGL)=140.648 | | E(DIHE)=686.262 E(IMPR)=60.130 E(VDW )=811.345 E(ELEC)=-15955.103 | | E(HARM)=100.716 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13899.226 grad(E)=3.292 E(BOND)=325.058 E(ANGL)=138.078 | | E(DIHE)=685.297 E(IMPR)=59.870 E(VDW )=814.113 E(ELEC)=-16040.720 | | E(HARM)=111.689 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13899.298 grad(E)=3.415 E(BOND)=327.460 E(ANGL)=138.338 | | E(DIHE)=685.261 E(IMPR)=59.884 E(VDW )=814.267 E(ELEC)=-16044.065 | | E(HARM)=112.167 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13938.791 grad(E)=3.497 E(BOND)=365.391 E(ANGL)=141.517 | | E(DIHE)=683.441 E(IMPR)=58.449 E(VDW )=813.346 E(ELEC)=-16134.958 | | E(HARM)=126.534 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13940.882 grad(E)=2.810 E(BOND)=351.471 E(ANGL)=139.162 | | E(DIHE)=683.764 E(IMPR)=58.621 E(VDW )=813.328 E(ELEC)=-16118.292 | | E(HARM)=123.688 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13975.712 grad(E)=2.339 E(BOND)=354.485 E(ANGL)=138.702 | | E(DIHE)=682.798 E(IMPR)=58.545 E(VDW )=815.295 E(ELEC)=-16164.361 | | E(HARM)=131.585 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13978.149 grad(E)=2.959 E(BOND)=363.142 E(ANGL)=139.856 | | E(DIHE)=682.473 E(IMPR)=58.595 E(VDW )=816.146 E(ELEC)=-16180.202 | | E(HARM)=134.516 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=6.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-14017.161 grad(E)=2.903 E(BOND)=361.999 E(ANGL)=145.459 | | E(DIHE)=681.198 E(IMPR)=58.195 E(VDW )=822.040 E(ELEC)=-16239.626 | | E(HARM)=146.083 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14017.244 grad(E)=3.039 E(BOND)=363.344 E(ANGL)=146.010 | | E(DIHE)=681.137 E(IMPR)=58.194 E(VDW )=822.359 E(ELEC)=-16242.495 | | E(HARM)=146.685 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=5.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-14057.039 grad(E)=2.970 E(BOND)=344.905 E(ANGL)=154.888 | | E(DIHE)=679.531 E(IMPR)=57.077 E(VDW )=825.921 E(ELEC)=-16285.602 | | E(HARM)=159.049 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=5.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14057.060 grad(E)=3.034 E(BOND)=345.124 E(ANGL)=155.284 | | E(DIHE)=679.494 E(IMPR)=57.061 E(VDW )=826.026 E(ELEC)=-16286.614 | | E(HARM)=159.365 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=5.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14087.300 grad(E)=3.194 E(BOND)=331.641 E(ANGL)=164.663 | | E(DIHE)=678.116 E(IMPR)=56.339 E(VDW )=831.428 E(ELEC)=-16326.777 | | E(HARM)=170.044 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-14088.649 grad(E)=2.653 E(BOND)=328.939 E(ANGL)=162.007 | | E(DIHE)=678.346 E(IMPR)=56.424 E(VDW )=830.361 E(ELEC)=-16319.890 | | E(HARM)=168.041 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-14115.980 grad(E)=2.383 E(BOND)=324.194 E(ANGL)=165.646 | | E(DIHE)=677.695 E(IMPR)=54.269 E(VDW )=837.300 E(ELEC)=-16356.085 | | E(HARM)=174.263 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=5.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14116.130 grad(E)=2.554 E(BOND)=325.423 E(ANGL)=166.250 | | E(DIHE)=677.644 E(IMPR)=54.106 E(VDW )=837.889 E(ELEC)=-16358.979 | | E(HARM)=174.804 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15072 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14290.934 grad(E)=2.661 E(BOND)=325.423 E(ANGL)=166.250 | | E(DIHE)=677.644 E(IMPR)=54.106 E(VDW )=837.889 E(ELEC)=-16358.979 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14299.559 grad(E)=2.016 E(BOND)=321.076 E(ANGL)=163.614 | | E(DIHE)=677.566 E(IMPR)=54.366 E(VDW )=837.600 E(ELEC)=-16360.461 | | E(HARM)=0.006 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=5.463 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-14309.110 grad(E)=2.127 E(BOND)=321.259 E(ANGL)=157.987 | | E(DIHE)=677.364 E(IMPR)=55.054 E(VDW )=836.886 E(ELEC)=-16364.364 | | E(HARM)=0.083 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-14327.177 grad(E)=1.630 E(BOND)=326.093 E(ANGL)=152.055 | | E(DIHE)=677.155 E(IMPR)=55.504 E(VDW )=836.652 E(ELEC)=-16381.195 | | E(HARM)=0.228 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=5.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-14335.229 grad(E)=2.509 E(BOND)=343.196 E(ANGL)=147.179 | | E(DIHE)=676.913 E(IMPR)=56.208 E(VDW )=836.598 E(ELEC)=-16402.240 | | E(HARM)=0.608 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-14362.892 grad(E)=2.452 E(BOND)=366.831 E(ANGL)=141.661 | | E(DIHE)=676.288 E(IMPR)=59.353 E(VDW )=832.949 E(ELEC)=-16448.660 | | E(HARM)=1.977 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=5.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14362.989 grad(E)=2.598 E(BOND)=369.440 E(ANGL)=141.704 | | E(DIHE)=676.252 E(IMPR)=59.577 E(VDW )=832.760 E(ELEC)=-16451.584 | | E(HARM)=2.097 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=5.309 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-14394.391 grad(E)=2.212 E(BOND)=375.825 E(ANGL)=145.315 | | E(DIHE)=675.398 E(IMPR)=62.698 E(VDW )=824.088 E(ELEC)=-16489.237 | | E(HARM)=4.774 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-14394.921 grad(E)=2.507 E(BOND)=379.549 E(ANGL)=146.745 | | E(DIHE)=675.283 E(IMPR)=63.255 E(VDW )=822.962 E(ELEC)=-16494.799 | | E(HARM)=5.290 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=5.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-14420.722 grad(E)=2.507 E(BOND)=368.121 E(ANGL)=163.663 | | E(DIHE)=674.634 E(IMPR)=68.212 E(VDW )=818.171 E(ELEC)=-16530.469 | | E(HARM)=10.021 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-14421.144 grad(E)=2.207 E(BOND)=366.991 E(ANGL)=161.130 | | E(DIHE)=674.702 E(IMPR)=67.602 E(VDW )=818.608 E(ELEC)=-16526.444 | | E(HARM)=9.392 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=5.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-14444.071 grad(E)=1.887 E(BOND)=338.959 E(ANGL)=172.305 | | E(DIHE)=673.965 E(IMPR)=70.540 E(VDW )=819.833 E(ELEC)=-16539.982 | | E(HARM)=13.708 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-14444.505 grad(E)=2.156 E(BOND)=336.970 E(ANGL)=174.526 | | E(DIHE)=673.851 E(IMPR)=71.039 E(VDW )=820.117 E(ELEC)=-16542.122 | | E(HARM)=14.485 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-14464.023 grad(E)=2.403 E(BOND)=313.311 E(ANGL)=186.539 | | E(DIHE)=672.756 E(IMPR)=73.702 E(VDW )=824.944 E(ELEC)=-16563.329 | | E(HARM)=20.885 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-14464.336 grad(E)=2.123 E(BOND)=314.009 E(ANGL)=184.846 | | E(DIHE)=672.877 E(IMPR)=73.389 E(VDW )=824.344 E(ELEC)=-16560.946 | | E(HARM)=20.089 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14488.573 grad(E)=2.213 E(BOND)=319.768 E(ANGL)=193.521 | | E(DIHE)=671.932 E(IMPR)=74.687 E(VDW )=828.042 E(ELEC)=-16610.007 | | E(HARM)=26.665 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14490.394 grad(E)=2.889 E(BOND)=326.993 E(ANGL)=197.692 | | E(DIHE)=671.602 E(IMPR)=75.205 E(VDW )=829.557 E(ELEC)=-16627.709 | | E(HARM)=29.345 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=5.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-14528.300 grad(E)=2.218 E(BOND)=341.070 E(ANGL)=203.548 | | E(DIHE)=670.342 E(IMPR)=76.645 E(VDW )=834.556 E(ELEC)=-16702.077 | | E(HARM)=40.569 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-14537.875 grad(E)=3.211 E(BOND)=366.721 E(ANGL)=213.001 | | E(DIHE)=669.357 E(IMPR)=78.027 E(VDW )=839.640 E(ELEC)=-16763.759 | | E(HARM)=51.593 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14576.862 grad(E)=3.621 E(BOND)=397.792 E(ANGL)=225.579 | | E(DIHE)=666.841 E(IMPR)=79.727 E(VDW )=854.740 E(ELEC)=-16889.725 | | E(HARM)=80.110 E(CDIH)=2.212 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-14578.204 grad(E)=3.040 E(BOND)=387.555 E(ANGL)=222.487 | | E(DIHE)=667.216 E(IMPR)=79.417 E(VDW )=852.133 E(ELEC)=-16870.107 | | E(HARM)=75.201 E(CDIH)=2.130 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 | ------------------------------------------------------------------------------- NBONDS: found 477468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14619.807 grad(E)=2.708 E(BOND)=397.449 E(ANGL)=226.952 | | E(DIHE)=665.544 E(IMPR)=79.343 E(VDW )=867.737 E(ELEC)=-16963.768 | | E(HARM)=99.277 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-14620.815 grad(E)=3.137 E(BOND)=404.271 E(ANGL)=228.584 | | E(DIHE)=665.249 E(IMPR)=79.382 E(VDW )=870.833 E(ELEC)=-16981.015 | | E(HARM)=104.132 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14665.258 grad(E)=2.910 E(BOND)=395.626 E(ANGL)=226.655 | | E(DIHE)=663.254 E(IMPR)=79.661 E(VDW )=892.139 E(ELEC)=-17068.079 | | E(HARM)=137.328 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14665.339 grad(E)=3.034 E(BOND)=396.657 E(ANGL)=226.839 | | E(DIHE)=663.166 E(IMPR)=79.691 E(VDW )=893.174 E(ELEC)=-17072.023 | | E(HARM)=138.957 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=7.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14705.774 grad(E)=3.150 E(BOND)=368.149 E(ANGL)=224.646 | | E(DIHE)=660.769 E(IMPR)=80.227 E(VDW )=911.597 E(ELEC)=-17134.989 | | E(HARM)=174.801 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14705.803 grad(E)=3.067 E(BOND)=368.124 E(ANGL)=224.502 | | E(DIHE)=660.830 E(IMPR)=80.201 E(VDW )=911.084 E(ELEC)=-17133.327 | | E(HARM)=173.789 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=7.889 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14734.792 grad(E)=2.990 E(BOND)=356.837 E(ANGL)=231.431 | | E(DIHE)=658.650 E(IMPR)=80.813 E(VDW )=925.373 E(ELEC)=-17209.595 | | E(HARM)=211.490 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-14737.352 grad(E)=2.235 E(BOND)=352.808 E(ANGL)=228.267 | | E(DIHE)=659.123 E(IMPR)=80.588 E(VDW )=922.015 E(ELEC)=-17192.608 | | E(HARM)=202.675 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=8.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14756.269 grad(E)=1.894 E(BOND)=354.495 E(ANGL)=226.143 | | E(DIHE)=658.277 E(IMPR)=80.021 E(VDW )=926.111 E(ELEC)=-17229.082 | | E(HARM)=217.438 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=8.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-14756.705 grad(E)=2.181 E(BOND)=357.073 E(ANGL)=226.158 | | E(DIHE)=658.133 E(IMPR)=79.942 E(VDW )=926.908 E(ELEC)=-17235.540 | | E(HARM)=220.139 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=8.886 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14778.883 grad(E)=1.884 E(BOND)=362.642 E(ANGL)=219.316 | | E(DIHE)=657.077 E(IMPR)=78.862 E(VDW )=931.930 E(ELEC)=-17275.781 | | E(HARM)=236.228 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=9.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14779.822 grad(E)=2.280 E(BOND)=367.217 E(ANGL)=218.596 | | E(DIHE)=656.823 E(IMPR)=78.636 E(VDW )=933.379 E(ELEC)=-17285.987 | | E(HARM)=240.480 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=9.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14800.249 grad(E)=2.201 E(BOND)=379.379 E(ANGL)=217.141 | | E(DIHE)=656.024 E(IMPR)=77.685 E(VDW )=944.137 E(ELEC)=-17348.435 | | E(HARM)=260.923 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=9.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-14800.575 grad(E)=1.956 E(BOND)=376.261 E(ANGL)=216.794 | | E(DIHE)=656.107 E(IMPR)=77.755 E(VDW )=942.862 E(ELEC)=-17341.481 | | E(HARM)=258.559 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=9.906 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14812.778 grad(E)=2.129 E(BOND)=382.191 E(ANGL)=215.998 | | E(DIHE)=655.498 E(IMPR)=77.198 E(VDW )=949.827 E(ELEC)=-17376.102 | | E(HARM)=270.708 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=10.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14813.078 grad(E)=1.856 E(BOND)=379.903 E(ANGL)=215.812 | | E(DIHE)=655.577 E(IMPR)=77.257 E(VDW )=948.860 E(ELEC)=-17371.451 | | E(HARM)=269.032 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=10.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14827.867 grad(E)=1.526 E(BOND)=377.889 E(ANGL)=214.783 | | E(DIHE)=654.816 E(IMPR)=77.399 E(VDW )=951.584 E(ELEC)=-17393.179 | | E(HARM)=277.493 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=9.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14829.783 grad(E)=2.007 E(BOND)=381.021 E(ANGL)=215.316 | | E(DIHE)=654.435 E(IMPR)=77.516 E(VDW )=953.093 E(ELEC)=-17404.341 | | E(HARM)=282.013 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=9.851 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14846.807 grad(E)=1.991 E(BOND)=382.323 E(ANGL)=221.436 | | E(DIHE)=653.353 E(IMPR)=77.799 E(VDW )=954.995 E(ELEC)=-17441.923 | | E(HARM)=294.488 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=9.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5024 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5024 atoms have been selected out of 5024 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 5024 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.38322 -22.47949 8.67248 velocity [A/ps] : 0.01058 -0.02135 0.00204 ang. mom. [amu A/ps] : 87534.84273 89137.17811 -44083.66871 kin. ener. [Kcal/mol] : 0.17170 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.38322 -22.47949 8.67248 velocity [A/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)=-13683.477 E(kin)=1457.818 temperature=97.347 | | Etotal =-15141.295 grad(E)=2.041 E(BOND)=382.323 E(ANGL)=221.436 | | E(DIHE)=653.353 E(IMPR)=77.799 E(VDW )=954.995 E(ELEC)=-17441.923 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=9.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12283.395 E(kin)=1322.973 temperature=88.343 | | Etotal =-13606.369 grad(E)=16.050 E(BOND)=832.380 E(ANGL)=552.398 | | E(DIHE)=652.122 E(IMPR)=90.246 E(VDW )=906.216 E(ELEC)=-17162.559 | | E(HARM)=509.036 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12806.856 E(kin)=1272.013 temperature=84.940 | | Etotal =-14078.869 grad(E)=13.280 E(BOND)=650.951 E(ANGL)=450.118 | | E(DIHE)=652.755 E(IMPR)=84.268 E(VDW )=979.146 E(ELEC)=-17279.411 | | E(HARM)=368.999 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=10.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=441.479 E(kin)=152.913 temperature=10.211 | | Etotal =358.474 grad(E)=2.365 E(BOND)=82.313 E(ANGL)=76.904 | | E(DIHE)=0.763 E(IMPR)=4.859 E(VDW )=41.658 E(ELEC)=105.136 | | E(HARM)=170.281 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=0.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12480.208 E(kin)=1518.721 temperature=101.414 | | Etotal =-13998.929 grad(E)=15.294 E(BOND)=612.643 E(ANGL)=552.103 | | E(DIHE)=649.010 E(IMPR)=93.281 E(VDW )=1023.648 E(ELEC)=-17400.032 | | E(HARM)=452.786 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=12.106 | | 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)=-12347.285 E(kin)=1537.275 temperature=102.653 | | Etotal =-13884.560 grad(E)=14.508 E(BOND)=683.238 E(ANGL)=513.138 | | E(DIHE)=650.642 E(IMPR)=89.355 E(VDW )=963.402 E(ELEC)=-17313.992 | | E(HARM)=514.180 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=11.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.294 E(kin)=105.339 temperature=7.034 | | Etotal =128.602 grad(E)=1.599 E(BOND)=72.546 E(ANGL)=55.506 | | E(DIHE)=0.818 E(IMPR)=2.107 E(VDW )=33.336 E(ELEC)=101.572 | | E(HARM)=28.874 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=1.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12577.070 E(kin)=1404.644 temperature=93.796 | | Etotal =-13981.714 grad(E)=13.894 E(BOND)=667.095 E(ANGL)=481.628 | | E(DIHE)=651.699 E(IMPR)=86.812 E(VDW )=971.274 E(ELEC)=-17296.702 | | E(HARM)=441.590 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=11.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=390.709 E(kin)=186.629 temperature=12.462 | | Etotal =286.287 grad(E)=2.110 E(BOND)=79.245 E(ANGL)=74.098 | | E(DIHE)=1.320 E(IMPR)=4.527 E(VDW )=38.540 E(ELEC)=104.806 | | E(HARM)=142.071 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=1.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12460.465 E(kin)=1571.654 temperature=104.949 | | Etotal =-14032.119 grad(E)=13.104 E(BOND)=618.877 E(ANGL)=451.000 | | E(DIHE)=649.661 E(IMPR)=91.395 E(VDW )=920.823 E(ELEC)=-17266.894 | | E(HARM)=485.196 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=13.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12471.792 E(kin)=1495.644 temperature=99.873 | | Etotal =-13967.436 grad(E)=14.134 E(BOND)=667.954 E(ANGL)=498.447 | | E(DIHE)=651.141 E(IMPR)=91.774 E(VDW )=988.387 E(ELEC)=-17337.289 | | E(HARM)=456.293 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=12.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.550 E(kin)=85.682 temperature=5.722 | | Etotal =82.586 grad(E)=1.324 E(BOND)=62.080 E(ANGL)=39.807 | | E(DIHE)=1.489 E(IMPR)=2.391 E(VDW )=40.942 E(ELEC)=43.603 | | E(HARM)=16.857 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=1.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12541.977 E(kin)=1434.978 temperature=95.822 | | Etotal =-13976.955 grad(E)=13.974 E(BOND)=667.381 E(ANGL)=487.234 | | E(DIHE)=651.513 E(IMPR)=88.466 E(VDW )=976.978 E(ELEC)=-17310.231 | | E(HARM)=446.491 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=11.445 | | 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 150 steps ----------------------- | E(kin)+E(total)=322.959 E(kin)=165.854 temperature=11.075 | | Etotal =238.661 grad(E)=1.888 E(BOND)=73.968 E(ANGL)=65.203 | | E(DIHE)=1.403 E(IMPR)=4.587 E(VDW )=40.175 E(ELEC)=91.228 | | E(HARM)=116.614 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=1.250 | | 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 478735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12526.009 E(kin)=1450.930 temperature=96.887 | | Etotal =-13976.940 grad(E)=14.337 E(BOND)=724.696 E(ANGL)=477.910 | | E(DIHE)=654.854 E(IMPR)=86.324 E(VDW )=1004.230 E(ELEC)=-17386.564 | | E(HARM)=447.606 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=10.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12501.945 E(kin)=1507.324 temperature=100.653 | | Etotal =-14009.269 grad(E)=14.104 E(BOND)=665.043 E(ANGL)=471.864 | | E(DIHE)=653.725 E(IMPR)=90.803 E(VDW )=976.653 E(ELEC)=-17344.694 | | E(HARM)=462.020 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=11.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.103 E(kin)=60.467 temperature=4.038 | | Etotal =57.478 grad(E)=0.744 E(BOND)=48.939 E(ANGL)=25.499 | | E(DIHE)=2.284 E(IMPR)=2.360 E(VDW )=28.448 E(ELEC)=34.116 | | E(HARM)=12.385 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=1.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12531.969 E(kin)=1453.064 temperature=97.030 | | Etotal =-13985.034 grad(E)=14.007 E(BOND)=666.797 E(ANGL)=483.392 | | E(DIHE)=652.066 E(IMPR)=89.050 E(VDW )=976.897 E(ELEC)=-17318.847 | | E(HARM)=450.373 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=11.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=280.374 E(kin)=150.087 temperature=10.022 | | Etotal =209.143 grad(E)=1.678 E(BOND)=68.580 E(ANGL)=58.270 | | E(DIHE)=1.923 E(IMPR)=4.266 E(VDW )=37.588 E(ELEC)=82.193 | | E(HARM)=101.404 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=1.206 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.38295 -22.48003 8.67250 velocity [A/ps] : -0.00123 0.00111 -0.02815 ang. mom. [amu A/ps] : 113585.69499 -72803.06854 16992.35214 kin. ener. [Kcal/mol] : 0.23873 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: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 5024 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.38295 -22.48003 8.67250 velocity [A/ps] : 0.03473 0.00859 0.01407 ang. mom. [amu A/ps] :-226583.98848 100788.40009 138178.28978 kin. ener. [Kcal/mol] : 0.44376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.38295 -22.48003 8.67250 velocity [A/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)=-11443.723 E(kin)=2980.823 temperature=199.047 | | Etotal =-14424.546 grad(E)=14.069 E(BOND)=724.696 E(ANGL)=477.910 | | E(DIHE)=654.854 E(IMPR)=86.324 E(VDW )=1004.230 E(ELEC)=-17386.564 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=10.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9405.813 E(kin)=2828.891 temperature=188.902 | | Etotal =-12234.704 grad(E)=23.408 E(BOND)=1251.278 E(ANGL)=892.900 | | E(DIHE)=648.222 E(IMPR)=98.103 E(VDW )=910.561 E(ELEC)=-17002.823 | | E(HARM)=945.542 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=14.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10211.558 E(kin)=2663.397 temperature=177.851 | | Etotal =-12874.955 grad(E)=21.155 E(BOND)=1077.880 E(ANGL)=785.107 | | E(DIHE)=650.094 E(IMPR)=92.220 E(VDW )=1017.437 E(ELEC)=-17233.934 | | E(HARM)=717.957 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=13.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=651.014 E(kin)=190.920 temperature=12.749 | | Etotal =544.263 grad(E)=1.952 E(BOND)=108.641 E(ANGL)=97.169 | | E(DIHE)=3.128 E(IMPR)=4.647 E(VDW )=62.777 E(ELEC)=130.676 | | E(HARM)=316.690 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9580.385 E(kin)=3008.130 temperature=200.870 | | Etotal =-12588.515 grad(E)=23.338 E(BOND)=1110.456 E(ANGL)=904.853 | | E(DIHE)=645.694 E(IMPR)=97.421 E(VDW )=1091.197 E(ELEC)=-17267.265 | | E(HARM)=806.277 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=16.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9461.592 E(kin)=3029.669 temperature=202.309 | | Etotal =-12491.261 grad(E)=22.647 E(BOND)=1165.406 E(ANGL)=864.801 | | E(DIHE)=646.387 E(IMPR)=95.624 E(VDW )=976.116 E(ELEC)=-17112.790 | | E(HARM)=850.829 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=16.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.888 E(kin)=101.928 temperature=6.806 | | Etotal =121.366 grad(E)=1.086 E(BOND)=66.403 E(ANGL)=63.766 | | E(DIHE)=1.305 E(IMPR)=3.135 E(VDW )=54.842 E(ELEC)=95.579 | | E(HARM)=29.349 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9836.575 E(kin)=2846.533 temperature=190.080 | | Etotal =-12683.108 grad(E)=21.901 E(BOND)=1121.643 E(ANGL)=824.954 | | E(DIHE)=648.241 E(IMPR)=93.922 E(VDW )=996.777 E(ELEC)=-17173.362 | | E(HARM)=784.393 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=14.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=595.294 E(kin)=238.660 temperature=15.937 | | Etotal =438.499 grad(E)=1.747 E(BOND)=100.107 E(ANGL)=91.333 | | E(DIHE)=3.030 E(IMPR)=4.314 E(VDW )=62.459 E(ELEC)=129.517 | | E(HARM)=234.501 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9518.616 E(kin)=3018.692 temperature=201.576 | | Etotal =-12537.309 grad(E)=22.103 E(BOND)=1157.416 E(ANGL)=837.940 | | E(DIHE)=653.038 E(IMPR)=97.741 E(VDW )=1003.489 E(ELEC)=-17141.367 | | E(HARM)=830.984 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=17.295 | | 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)=-9564.858 E(kin)=2984.361 temperature=199.283 | | Etotal =-12549.219 grad(E)=22.423 E(BOND)=1151.979 E(ANGL)=866.735 | | E(DIHE)=649.235 E(IMPR)=95.850 E(VDW )=1036.597 E(ELEC)=-17177.569 | | E(HARM)=809.389 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=12.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.308 E(kin)=86.312 temperature=5.764 | | Etotal =89.439 grad(E)=0.941 E(BOND)=58.614 E(ANGL)=46.119 | | E(DIHE)=2.870 E(IMPR)=1.005 E(VDW )=33.372 E(ELEC)=48.508 | | E(HARM)=12.748 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9746.002 E(kin)=2892.476 temperature=193.148 | | Etotal =-12638.478 grad(E)=22.075 E(BOND)=1131.755 E(ANGL)=838.881 | | E(DIHE)=648.572 E(IMPR)=94.565 E(VDW )=1010.050 E(ELEC)=-17174.764 | | E(HARM)=792.725 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=14.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=502.916 E(kin)=211.370 temperature=14.114 | | Etotal =367.203 grad(E)=1.546 E(BOND)=89.614 E(ANGL)=81.597 | | E(DIHE)=3.014 E(IMPR)=3.684 E(VDW )=57.657 E(ELEC)=109.414 | | E(HARM)=191.973 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9603.760 E(kin)=3048.727 temperature=203.581 | | Etotal =-12652.487 grad(E)=21.667 E(BOND)=1116.856 E(ANGL)=799.629 | | E(DIHE)=663.487 E(IMPR)=95.947 E(VDW )=993.536 E(ELEC)=-17149.707 | | E(HARM)=803.517 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=20.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9540.360 E(kin)=3010.601 temperature=201.035 | | Etotal =-12550.961 grad(E)=22.453 E(BOND)=1155.898 E(ANGL)=856.311 | | E(DIHE)=658.731 E(IMPR)=98.591 E(VDW )=1012.476 E(ELEC)=-17164.622 | | E(HARM)=808.643 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=17.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.801 E(kin)=60.572 temperature=4.045 | | Etotal =67.268 grad(E)=0.576 E(BOND)=45.002 E(ANGL)=33.044 | | E(DIHE)=2.876 E(IMPR)=1.739 E(VDW )=11.790 E(ELEC)=21.066 | | E(HARM)=21.779 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9694.592 E(kin)=2922.007 temperature=195.120 | | Etotal =-12616.599 grad(E)=22.170 E(BOND)=1137.791 E(ANGL)=843.239 | | E(DIHE)=651.112 E(IMPR)=95.571 E(VDW )=1010.657 E(ELEC)=-17172.229 | | E(HARM)=796.705 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=14.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=444.720 E(kin)=192.461 temperature=12.852 | | Etotal =322.018 grad(E)=1.379 E(BOND)=81.477 E(ANGL)=72.962 | | E(DIHE)=5.313 E(IMPR)=3.738 E(VDW )=50.290 E(ELEC)=95.440 | | E(HARM)=166.752 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=2.906 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37904 -22.48046 8.67183 velocity [A/ps] : -0.04322 -0.01509 0.03114 ang. mom. [amu A/ps] : 48705.14619 74504.13643-156397.60143 kin. ener. [Kcal/mol] : 0.92018 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: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 5024 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37904 -22.48046 8.67183 velocity [A/ps] : -0.03896 0.00801 -0.00424 ang. mom. [amu A/ps] : 1796.68217 -9567.44353 7276.00829 kin. ener. [Kcal/mol] : 0.48038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37904 -22.48046 8.67183 velocity [A/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)=-8886.107 E(kin)=4569.897 temperature=305.159 | | Etotal =-13456.004 grad(E)=21.253 E(BOND)=1116.856 E(ANGL)=799.629 | | E(DIHE)=663.487 E(IMPR)=95.947 E(VDW )=993.536 E(ELEC)=-17149.707 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=20.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6429.242 E(kin)=4293.852 temperature=286.726 | | Etotal =-10723.094 grad(E)=29.381 E(BOND)=1730.963 E(ANGL)=1255.866 | | E(DIHE)=655.915 E(IMPR)=104.052 E(VDW )=859.066 E(ELEC)=-16585.175 | | E(HARM)=1231.615 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=19.292 | | 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)=-7447.147 E(kin)=4088.363 temperature=273.004 | | Etotal =-11535.510 grad(E)=27.122 E(BOND)=1550.580 E(ANGL)=1109.268 | | E(DIHE)=655.365 E(IMPR)=102.155 E(VDW )=1009.637 E(ELEC)=-16953.300 | | E(HARM)=963.694 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=20.047 | | 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)=819.178 E(kin)=221.686 temperature=14.803 | | Etotal =716.162 grad(E)=1.789 E(BOND)=135.835 E(ANGL)=111.238 | | E(DIHE)=4.851 E(IMPR)=3.050 E(VDW )=107.370 E(ELEC)=210.235 | | E(HARM)=415.874 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=1.342 | | 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 480159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6542.238 E(kin)=4465.250 temperature=298.171 | | Etotal =-11007.488 grad(E)=29.621 E(BOND)=1662.563 E(ANGL)=1270.050 | | E(DIHE)=640.876 E(IMPR)=109.422 E(VDW )=1047.313 E(ELEC)=-16892.019 | | E(HARM)=1120.400 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=25.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6447.271 E(kin)=4517.419 temperature=301.655 | | Etotal =-10964.690 grad(E)=28.765 E(BOND)=1690.596 E(ANGL)=1222.884 | | E(DIHE)=648.745 E(IMPR)=105.653 E(VDW )=942.407 E(ELEC)=-16759.614 | | E(HARM)=1158.355 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=18.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.053 E(kin)=107.678 temperature=7.190 | | Etotal =118.551 grad(E)=1.036 E(BOND)=72.441 E(ANGL)=68.979 | | E(DIHE)=5.135 E(IMPR)=4.709 E(VDW )=48.599 E(ELEC)=72.839 | | E(HARM)=34.016 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6947.209 E(kin)=4302.891 temperature=287.329 | | Etotal =-11250.100 grad(E)=27.943 E(BOND)=1620.588 E(ANGL)=1166.076 | | E(DIHE)=652.055 E(IMPR)=103.904 E(VDW )=976.022 E(ELEC)=-16856.457 | | E(HARM)=1061.024 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=19.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=765.761 E(kin)=276.391 temperature=18.456 | | Etotal =587.307 grad(E)=1.677 E(BOND)=129.424 E(ANGL)=108.596 | | E(DIHE)=5.992 E(IMPR)=4.336 E(VDW )=89.861 E(ELEC)=184.745 | | E(HARM)=310.688 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=2.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6462.160 E(kin)=4423.092 temperature=295.356 | | Etotal =-10885.253 grad(E)=28.900 E(BOND)=1738.070 E(ANGL)=1222.776 | | E(DIHE)=661.717 E(IMPR)=104.981 E(VDW )=947.824 E(ELEC)=-16766.953 | | E(HARM)=1176.118 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=18.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6536.580 E(kin)=4477.011 temperature=298.956 | | Etotal =-11013.591 grad(E)=28.597 E(BOND)=1684.034 E(ANGL)=1209.231 | | E(DIHE)=653.070 E(IMPR)=108.639 E(VDW )=1046.000 E(ELEC)=-16900.860 | | E(HARM)=1156.900 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=21.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.638 E(kin)=87.460 temperature=5.840 | | Etotal =98.754 grad(E)=0.779 E(BOND)=66.208 E(ANGL)=59.992 | | E(DIHE)=6.428 E(IMPR)=1.593 E(VDW )=50.015 E(ELEC)=68.502 | | E(HARM)=27.892 E(CDIH)=2.695 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6810.333 E(kin)=4360.931 temperature=291.205 | | Etotal =-11171.264 grad(E)=28.161 E(BOND)=1641.737 E(ANGL)=1180.461 | | E(DIHE)=652.393 E(IMPR)=105.482 E(VDW )=999.348 E(ELEC)=-16871.258 | | E(HARM)=1092.983 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=20.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=654.862 E(kin)=245.387 temperature=16.386 | | Etotal =495.615 grad(E)=1.474 E(BOND)=116.287 E(ANGL)=97.343 | | E(DIHE)=6.160 E(IMPR)=4.285 E(VDW )=85.472 E(ELEC)=157.341 | | E(HARM)=258.174 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=2.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6608.594 E(kin)=4640.617 temperature=309.881 | | Etotal =-11249.211 grad(E)=27.465 E(BOND)=1598.124 E(ANGL)=1106.417 | | E(DIHE)=670.762 E(IMPR)=104.203 E(VDW )=965.110 E(ELEC)=-16767.728 | | E(HARM)=1052.069 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=16.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6524.649 E(kin)=4522.315 temperature=301.982 | | Etotal =-11046.965 grad(E)=28.591 E(BOND)=1678.048 E(ANGL)=1215.386 | | E(DIHE)=664.999 E(IMPR)=104.101 E(VDW )=956.331 E(ELEC)=-16796.191 | | E(HARM)=1105.014 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=17.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.151 E(kin)=69.668 temperature=4.652 | | Etotal =86.461 grad(E)=0.679 E(BOND)=49.926 E(ANGL)=52.319 | | E(DIHE)=3.395 E(IMPR)=2.427 E(VDW )=9.188 E(ELEC)=42.463 | | E(HARM)=29.529 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6738.912 E(kin)=4401.277 temperature=293.899 | | Etotal =-11140.189 grad(E)=28.269 E(BOND)=1650.815 E(ANGL)=1189.193 | | E(DIHE)=655.545 E(IMPR)=105.137 E(VDW )=988.594 E(ELEC)=-16852.491 | | E(HARM)=1095.991 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=19.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=580.982 E(kin)=226.402 temperature=15.118 | | Etotal =434.732 grad(E)=1.334 E(BOND)=104.940 E(ANGL)=89.553 | | E(DIHE)=7.819 E(IMPR)=3.950 E(VDW )=76.466 E(ELEC)=141.684 | | E(HARM)=224.132 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.38200 -22.48312 8.67283 velocity [A/ps] : 0.02338 0.05175 -0.01697 ang. mom. [amu A/ps] : 147920.40222 73548.85990 238661.44286 kin. ener. [Kcal/mol] : 1.05461 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: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 5024 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.38200 -22.48312 8.67283 velocity [A/ps] : 0.03752 0.00809 0.03092 ang. mom. [amu A/ps] : -30431.53412 235617.80675 58170.61641 kin. ener. [Kcal/mol] : 0.72935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.38200 -22.48312 8.67283 velocity [A/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)=-6370.119 E(kin)=5931.162 temperature=396.058 | | Etotal =-12301.281 grad(E)=27.014 E(BOND)=1598.124 E(ANGL)=1106.417 | | E(DIHE)=670.762 E(IMPR)=104.203 E(VDW )=965.110 E(ELEC)=-16767.728 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=16.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3384.620 E(kin)=5800.787 temperature=387.353 | | Etotal =-9185.407 grad(E)=33.853 E(BOND)=2323.523 E(ANGL)=1533.977 | | E(DIHE)=663.865 E(IMPR)=115.148 E(VDW )=793.725 E(ELEC)=-16306.724 | | E(HARM)=1659.345 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4653.883 E(kin)=5499.447 temperature=367.230 | | Etotal =-10153.330 grad(E)=31.880 E(BOND)=2044.610 E(ANGL)=1427.996 | | E(DIHE)=661.378 E(IMPR)=107.722 E(VDW )=905.500 E(ELEC)=-16553.308 | | E(HARM)=1222.793 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=22.208 | | 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 50 steps ----------------------- | E(kin)+E(total)=976.589 E(kin)=221.093 temperature=14.764 | | Etotal =859.475 grad(E)=1.629 E(BOND)=151.822 E(ANGL)=117.262 | | E(DIHE)=4.504 E(IMPR)=6.288 E(VDW )=87.775 E(ELEC)=185.156 | | E(HARM)=546.275 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=2.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3493.775 E(kin)=6012.853 temperature=401.513 | | Etotal =-9506.628 grad(E)=34.021 E(BOND)=2244.441 E(ANGL)=1589.950 | | E(DIHE)=655.310 E(IMPR)=111.042 E(VDW )=1026.563 E(ELEC)=-16595.498 | | E(HARM)=1433.722 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=22.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3401.472 E(kin)=6015.344 temperature=401.680 | | Etotal =-9416.816 grad(E)=33.697 E(BOND)=2237.778 E(ANGL)=1553.637 | | E(DIHE)=659.027 E(IMPR)=117.568 E(VDW )=933.029 E(ELEC)=-16470.921 | | E(HARM)=1517.561 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=27.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.320 E(kin)=81.910 temperature=5.470 | | Etotal =108.134 grad(E)=0.557 E(BOND)=83.920 E(ANGL)=51.737 | | E(DIHE)=2.548 E(IMPR)=4.383 E(VDW )=75.038 E(ELEC)=86.025 | | E(HARM)=70.418 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4027.677 E(kin)=5757.396 temperature=384.455 | | Etotal =-9785.073 grad(E)=32.789 E(BOND)=2141.194 E(ANGL)=1490.816 | | E(DIHE)=660.202 E(IMPR)=112.645 E(VDW )=919.264 E(ELEC)=-16512.115 | | E(HARM)=1370.177 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=24.729 | | 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 100 steps ----------------------- | E(kin)+E(total)=933.379 E(kin)=307.137 temperature=20.509 | | Etotal =714.709 grad(E)=1.519 E(BOND)=156.124 E(ANGL)=110.272 | | E(DIHE)=3.843 E(IMPR)=7.322 E(VDW )=82.807 E(ELEC)=150.128 | | E(HARM)=416.424 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3404.060 E(kin)=5944.597 temperature=396.956 | | Etotal =-9348.657 grad(E)=34.046 E(BOND)=2214.348 E(ANGL)=1542.579 | | E(DIHE)=664.048 E(IMPR)=103.704 E(VDW )=905.235 E(ELEC)=-16285.833 | | E(HARM)=1470.009 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.242 E(kin)=5972.721 temperature=398.834 | | Etotal =-9454.962 grad(E)=33.600 E(BOND)=2207.799 E(ANGL)=1535.044 | | E(DIHE)=656.206 E(IMPR)=108.543 E(VDW )=956.620 E(ELEC)=-16377.420 | | E(HARM)=1427.146 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=21.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.484 E(kin)=75.101 temperature=5.015 | | Etotal =87.123 grad(E)=0.619 E(BOND)=76.656 E(ANGL)=47.850 | | E(DIHE)=4.374 E(IMPR)=8.481 E(VDW )=51.720 E(ELEC)=85.817 | | E(HARM)=22.106 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=2.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3845.865 E(kin)=5829.171 temperature=389.248 | | Etotal =-9675.036 grad(E)=33.059 E(BOND)=2163.396 E(ANGL)=1505.559 | | E(DIHE)=658.870 E(IMPR)=111.277 E(VDW )=931.716 E(ELEC)=-16467.216 | | E(HARM)=1389.167 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=23.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=804.539 E(kin)=273.993 temperature=18.296 | | Etotal =606.041 grad(E)=1.346 E(BOND)=138.543 E(ANGL)=96.460 | | E(DIHE)=4.447 E(IMPR)=7.966 E(VDW )=75.981 E(ELEC)=146.670 | | E(HARM)=341.307 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=4.012 | | 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 479919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3526.140 E(kin)=6111.566 temperature=408.105 | | Etotal =-9637.706 grad(E)=32.837 E(BOND)=2102.048 E(ANGL)=1493.615 | | E(DIHE)=680.419 E(IMPR)=115.740 E(VDW )=948.275 E(ELEC)=-16407.636 | | E(HARM)=1396.943 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3416.598 E(kin)=6013.594 temperature=401.563 | | Etotal =-9430.193 grad(E)=33.680 E(BOND)=2213.372 E(ANGL)=1542.878 | | E(DIHE)=671.647 E(IMPR)=111.050 E(VDW )=902.683 E(ELEC)=-16376.468 | | E(HARM)=1468.288 E(CDIH)=10.679 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.020 E(kin)=59.991 temperature=4.006 | | Etotal =87.534 grad(E)=0.423 E(BOND)=71.141 E(ANGL)=38.293 | | E(DIHE)=5.109 E(IMPR)=3.856 E(VDW )=24.736 E(ELEC)=53.119 | | E(HARM)=53.182 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=4.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3738.549 E(kin)=5875.277 temperature=392.327 | | Etotal =-9613.825 grad(E)=33.214 E(BOND)=2175.890 E(ANGL)=1514.889 | | E(DIHE)=662.065 E(IMPR)=111.221 E(VDW )=924.458 E(ELEC)=-16444.529 | | E(HARM)=1408.947 E(CDIH)=8.986 E(NCS )=0.000 E(NOE )=24.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=721.502 E(kin)=252.153 temperature=16.838 | | Etotal =537.234 grad(E)=1.215 E(BOND)=127.001 E(ANGL)=87.213 | | E(DIHE)=7.209 E(IMPR)=7.164 E(VDW )=68.124 E(ELEC)=135.586 | | E(HARM)=298.745 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=4.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37784 -22.48010 8.67543 velocity [A/ps] : 0.00768 0.04741 -0.03841 ang. mom. [amu A/ps] : -41516.60176 186616.47410 27660.43262 kin. ener. [Kcal/mol] : 1.13522 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: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 5024 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37784 -22.48010 8.67543 velocity [A/ps] : -0.04058 0.00726 -0.05483 ang. mom. [amu A/ps] : 4455.81284 98881.43287 106070.88180 kin. ener. [Kcal/mol] : 1.41249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37784 -22.48010 8.67543 velocity [A/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)=-3618.966 E(kin)=7415.683 temperature=495.189 | | Etotal =-11034.649 grad(E)=32.300 E(BOND)=2102.048 E(ANGL)=1493.615 | | E(DIHE)=680.419 E(IMPR)=115.740 E(VDW )=948.275 E(ELEC)=-16407.636 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-176.555 E(kin)=7282.536 temperature=486.298 | | Etotal =-7459.091 grad(E)=39.023 E(BOND)=2917.157 E(ANGL)=1900.786 | | E(DIHE)=663.562 E(IMPR)=127.544 E(VDW )=828.382 E(ELEC)=-15991.912 | | E(HARM)=2053.677 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=29.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.195 E(kin)=6922.448 temperature=462.252 | | Etotal =-8643.643 grad(E)=36.584 E(BOND)=2548.102 E(ANGL)=1803.499 | | E(DIHE)=671.884 E(IMPR)=117.230 E(VDW )=939.276 E(ELEC)=-16263.779 | | E(HARM)=1500.934 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=27.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1137.617 E(kin)=228.715 temperature=15.273 | | Etotal =1039.757 grad(E)=1.582 E(BOND)=181.181 E(ANGL)=130.608 | | E(DIHE)=4.149 E(IMPR)=8.951 E(VDW )=89.624 E(ELEC)=172.144 | | E(HARM)=701.993 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=4.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-324.452 E(kin)=7423.253 temperature=495.694 | | Etotal =-7747.705 grad(E)=38.755 E(BOND)=2750.151 E(ANGL)=2057.566 | | E(DIHE)=668.268 E(IMPR)=124.639 E(VDW )=951.940 E(ELEC)=-16151.584 | | E(HARM)=1805.439 E(CDIH)=14.081 E(NCS )=0.000 E(NOE )=31.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-256.013 E(kin)=7515.024 temperature=501.822 | | Etotal =-7771.038 grad(E)=38.537 E(BOND)=2783.793 E(ANGL)=1961.747 | | E(DIHE)=668.598 E(IMPR)=123.163 E(VDW )=850.383 E(ELEC)=-15948.543 | | E(HARM)=1749.742 E(CDIH)=11.259 E(NCS )=0.000 E(NOE )=28.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.326 E(kin)=106.992 temperature=7.144 | | Etotal =136.255 grad(E)=0.717 E(BOND)=88.958 E(ANGL)=58.474 | | E(DIHE)=2.199 E(IMPR)=3.210 E(VDW )=46.011 E(ELEC)=99.984 | | E(HARM)=94.305 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-988.604 E(kin)=7218.736 temperature=482.037 | | Etotal =-8207.341 grad(E)=37.561 E(BOND)=2665.948 E(ANGL)=1882.623 | | E(DIHE)=670.241 E(IMPR)=120.196 E(VDW )=894.829 E(ELEC)=-16106.161 | | E(HARM)=1625.338 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=28.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1090.189 E(kin)=345.927 temperature=23.100 | | Etotal =860.343 grad(E)=1.569 E(BOND)=185.088 E(ANGL)=128.450 | | E(DIHE)=3.704 E(IMPR)=7.349 E(VDW )=83.965 E(ELEC)=211.326 | | E(HARM)=516.062 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-356.551 E(kin)=7479.035 temperature=499.419 | | Etotal =-7835.586 grad(E)=38.779 E(BOND)=2725.686 E(ANGL)=1937.935 | | E(DIHE)=673.009 E(IMPR)=119.990 E(VDW )=893.629 E(ELEC)=-15931.817 | | E(HARM)=1708.053 E(CDIH)=13.145 E(NCS )=0.000 E(NOE )=24.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-353.861 E(kin)=7495.294 temperature=500.505 | | Etotal =-7849.155 grad(E)=38.389 E(BOND)=2752.631 E(ANGL)=1958.272 | | E(DIHE)=668.712 E(IMPR)=116.902 E(VDW )=943.381 E(ELEC)=-16098.133 | | E(HARM)=1769.888 E(CDIH)=11.501 E(NCS )=0.000 E(NOE )=27.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.725 E(kin)=55.917 temperature=3.734 | | Etotal =59.063 grad(E)=0.301 E(BOND)=61.592 E(ANGL)=37.213 | | E(DIHE)=2.595 E(IMPR)=5.831 E(VDW )=29.944 E(ELEC)=64.996 | | E(HARM)=33.730 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-777.023 E(kin)=7310.922 temperature=488.193 | | Etotal =-8087.945 grad(E)=37.837 E(BOND)=2694.842 E(ANGL)=1907.839 | | E(DIHE)=669.732 E(IMPR)=119.098 E(VDW )=911.013 E(ELEC)=-16103.485 | | E(HARM)=1673.521 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=27.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=939.260 E(kin)=312.755 temperature=20.884 | | Etotal =723.279 grad(E)=1.351 E(BOND)=160.539 E(ANGL)=112.841 | | E(DIHE)=3.452 E(IMPR)=7.054 E(VDW )=74.316 E(ELEC)=176.621 | | E(HARM)=427.281 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-376.949 E(kin)=7683.823 temperature=513.094 | | Etotal =-8060.772 grad(E)=37.285 E(BOND)=2607.089 E(ANGL)=1908.562 | | E(DIHE)=696.789 E(IMPR)=126.600 E(VDW )=929.490 E(ELEC)=-16009.246 | | E(HARM)=1642.515 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=25.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-392.412 E(kin)=7493.299 temperature=500.371 | | Etotal =-7885.710 grad(E)=38.353 E(BOND)=2736.714 E(ANGL)=1933.275 | | E(DIHE)=686.214 E(IMPR)=116.182 E(VDW )=882.782 E(ELEC)=-15966.259 | | E(HARM)=1684.967 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=28.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.827 E(kin)=63.709 temperature=4.254 | | Etotal =62.360 grad(E)=0.443 E(BOND)=63.192 E(ANGL)=43.269 | | E(DIHE)=9.011 E(IMPR)=6.756 E(VDW )=33.144 E(ELEC)=48.367 | | E(HARM)=15.775 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-680.870 E(kin)=7356.516 temperature=491.238 | | Etotal =-8037.387 grad(E)=37.966 E(BOND)=2705.310 E(ANGL)=1914.198 | | E(DIHE)=673.852 E(IMPR)=118.369 E(VDW )=903.955 E(ELEC)=-16069.178 | | E(HARM)=1676.383 E(CDIH)=11.605 E(NCS )=0.000 E(NOE )=28.119 | | 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 200 steps ----------------------- | E(kin)+E(total)=830.330 E(kin)=283.924 temperature=18.959 | | Etotal =633.238 grad(E)=1.211 E(BOND)=143.724 E(ANGL)=100.693 | | E(DIHE)=8.954 E(IMPR)=7.094 E(VDW )=67.574 E(ELEC)=165.867 | | E(HARM)=370.153 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=4.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.01339 -0.05019 -0.00055 ang. mom. [amu A/ps] : -25918.56173 116021.44654-159769.76151 kin. ener. [Kcal/mol] : 0.81005 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: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5024 SELRPN: 0 atoms have been selected out of 5024 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.01320 -0.02686 0.03821 ang. mom. [amu A/ps] :-259497.00545 -39437.42796 112376.63476 kin. ener. [Kcal/mol] : 0.70723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 12433 exclusions, 4145 interactions(1-4) and 8288 GB exclusions NBONDS: found 480150 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)=-757.156 E(kin)=7552.553 temperature=504.328 | | Etotal =-8309.709 grad(E)=36.821 E(BOND)=2607.089 E(ANGL)=1908.562 | | E(DIHE)=2090.367 E(IMPR)=126.600 E(VDW )=929.490 E(ELEC)=-16009.246 | | E(HARM)=0.000 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=25.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-757.397 E(kin)=7618.367 temperature=508.723 | | Etotal =-8375.764 grad(E)=36.548 E(BOND)=2404.631 E(ANGL)=2102.957 | | E(DIHE)=1701.004 E(IMPR)=142.837 E(VDW )=650.246 E(ELEC)=-15430.395 | | E(HARM)=0.000 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=36.693 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-731.241 E(kin)=7489.504 temperature=500.118 | | Etotal =-8220.744 grad(E)=36.926 E(BOND)=2564.958 E(ANGL)=2044.151 | | E(DIHE)=1876.719 E(IMPR)=135.297 E(VDW )=900.964 E(ELEC)=-15788.887 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=32.426 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.847 E(kin)=91.882 temperature=6.136 | | Etotal =99.664 grad(E)=0.314 E(BOND)=68.460 E(ANGL)=71.974 | | E(DIHE)=109.303 E(IMPR)=8.868 E(VDW )=138.492 E(ELEC)=202.456 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=5.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1005.841 E(kin)=7497.043 temperature=500.621 | | Etotal =-8502.883 grad(E)=36.781 E(BOND)=2456.399 E(ANGL)=2234.042 | | E(DIHE)=1673.684 E(IMPR)=166.274 E(VDW )=747.584 E(ELEC)=-15841.702 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=47.893 | | 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)=-921.581 E(kin)=7517.048 temperature=501.957 | | Etotal =-8438.629 grad(E)=36.581 E(BOND)=2504.995 E(ANGL)=2130.836 | | E(DIHE)=1669.799 E(IMPR)=146.630 E(VDW )=630.768 E(ELEC)=-15578.561 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=43.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.528 E(kin)=64.246 temperature=4.290 | | Etotal =95.925 grad(E)=0.333 E(BOND)=50.534 E(ANGL)=42.087 | | E(DIHE)=14.121 E(IMPR)=11.185 E(VDW )=58.936 E(ELEC)=127.945 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=6.626 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-826.411 E(kin)=7503.276 temperature=501.038 | | Etotal =-8329.687 grad(E)=36.754 E(BOND)=2534.977 E(ANGL)=2087.493 | | E(DIHE)=1773.259 E(IMPR)=140.964 E(VDW )=765.866 E(ELEC)=-15683.724 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=37.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.834 E(kin)=80.465 temperature=5.373 | | Etotal =146.409 grad(E)=0.367 E(BOND)=67.224 E(ANGL)=73.173 | | E(DIHE)=129.527 E(IMPR)=11.575 E(VDW )=171.983 E(ELEC)=199.345 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=7.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1346.233 E(kin)=7601.509 temperature=507.597 | | Etotal =-8947.741 grad(E)=35.713 E(BOND)=2360.441 E(ANGL)=2151.149 | | E(DIHE)=1577.241 E(IMPR)=163.894 E(VDW )=648.750 E(ELEC)=-15914.995 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=52.408 | | 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)=-1189.341 E(kin)=7531.358 temperature=502.913 | | Etotal =-8720.699 grad(E)=36.236 E(BOND)=2470.941 E(ANGL)=2129.690 | | E(DIHE)=1624.326 E(IMPR)=160.633 E(VDW )=666.944 E(ELEC)=-15838.499 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=49.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.553 E(kin)=57.628 temperature=3.848 | | Etotal =102.875 grad(E)=0.290 E(BOND)=55.881 E(ANGL)=34.168 | | E(DIHE)=25.577 E(IMPR)=9.426 E(VDW )=56.193 E(ELEC)=47.559 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=4.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-947.387 E(kin)=7512.637 temperature=501.663 | | Etotal =-8460.024 grad(E)=36.581 E(BOND)=2513.632 E(ANGL)=2101.559 | | E(DIHE)=1723.615 E(IMPR)=147.520 E(VDW )=732.892 E(ELEC)=-15735.316 | | E(HARM)=0.000 E(CDIH)=14.515 E(NCS )=0.000 E(NOE )=41.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.906 E(kin)=74.824 temperature=4.996 | | Etotal =227.583 grad(E)=0.421 E(BOND)=70.462 E(ANGL)=65.988 | | E(DIHE)=127.797 E(IMPR)=14.315 E(VDW )=151.479 E(ELEC)=180.471 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=8.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1555.537 E(kin)=7528.079 temperature=502.694 | | Etotal =-9083.616 grad(E)=35.958 E(BOND)=2459.347 E(ANGL)=2100.179 | | E(DIHE)=1545.563 E(IMPR)=162.763 E(VDW )=780.986 E(ELEC)=-16183.799 | | E(HARM)=0.000 E(CDIH)=17.676 E(NCS )=0.000 E(NOE )=33.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1417.466 E(kin)=7513.083 temperature=501.693 | | Etotal =-8930.549 grad(E)=35.961 E(BOND)=2439.001 E(ANGL)=2147.117 | | E(DIHE)=1556.518 E(IMPR)=169.459 E(VDW )=713.632 E(ELEC)=-16013.243 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=42.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.471 E(kin)=53.604 temperature=3.579 | | Etotal =101.843 grad(E)=0.245 E(BOND)=51.464 E(ANGL)=45.162 | | E(DIHE)=10.042 E(IMPR)=3.946 E(VDW )=24.692 E(ELEC)=82.630 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=6.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1064.907 E(kin)=7512.748 temperature=501.670 | | Etotal =-8577.655 grad(E)=36.426 E(BOND)=2494.974 E(ANGL)=2112.948 | | E(DIHE)=1681.840 E(IMPR)=153.005 E(VDW )=728.077 E(ELEC)=-15804.798 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=41.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=272.034 E(kin)=70.124 temperature=4.683 | | Etotal =288.010 grad(E)=0.469 E(BOND)=73.689 E(ANGL)=64.536 | | E(DIHE)=132.323 E(IMPR)=15.742 E(VDW )=132.028 E(ELEC)=201.537 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=8.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1677.774 E(kin)=7507.071 temperature=501.291 | | Etotal =-9184.845 grad(E)=35.684 E(BOND)=2442.970 E(ANGL)=2141.007 | | E(DIHE)=1550.030 E(IMPR)=175.360 E(VDW )=717.246 E(ELEC)=-16274.016 | | E(HARM)=0.000 E(CDIH)=16.624 E(NCS )=0.000 E(NOE )=45.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1621.006 E(kin)=7500.481 temperature=500.851 | | Etotal =-9121.487 grad(E)=35.800 E(BOND)=2422.788 E(ANGL)=2112.271 | | E(DIHE)=1563.977 E(IMPR)=163.599 E(VDW )=770.277 E(ELEC)=-16219.631 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=47.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.153 E(kin)=42.933 temperature=2.867 | | Etotal =51.552 grad(E)=0.317 E(BOND)=52.806 E(ANGL)=38.788 | | E(DIHE)=13.353 E(IMPR)=9.683 E(VDW )=42.391 E(ELEC)=44.388 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=4.116 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1176.127 E(kin)=7510.295 temperature=501.506 | | Etotal =-8686.422 grad(E)=36.301 E(BOND)=2480.537 E(ANGL)=2112.813 | | E(DIHE)=1658.268 E(IMPR)=155.124 E(VDW )=736.517 E(ELEC)=-15887.764 | | E(HARM)=0.000 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=42.950 | | 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 250 steps ----------------------- | E(kin)+E(total)=329.909 E(kin)=65.777 temperature=4.392 | | Etotal =337.952 grad(E)=0.509 E(BOND)=75.733 E(ANGL)=60.273 | | E(DIHE)=127.538 E(IMPR)=15.329 E(VDW )=120.787 E(ELEC)=245.809 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1840.596 E(kin)=7511.450 temperature=501.584 | | Etotal =-9352.046 grad(E)=35.353 E(BOND)=2397.250 E(ANGL)=2137.329 | | E(DIHE)=1537.553 E(IMPR)=177.274 E(VDW )=754.623 E(ELEC)=-16403.938 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=38.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1751.018 E(kin)=7507.816 temperature=501.341 | | Etotal =-9258.834 grad(E)=35.635 E(BOND)=2394.162 E(ANGL)=2142.302 | | E(DIHE)=1540.385 E(IMPR)=179.328 E(VDW )=721.098 E(ELEC)=-16291.135 | | E(HARM)=0.000 E(CDIH)=14.740 E(NCS )=0.000 E(NOE )=40.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.206 E(kin)=44.693 temperature=2.984 | | Etotal =75.113 grad(E)=0.197 E(BOND)=40.224 E(ANGL)=44.986 | | E(DIHE)=6.006 E(IMPR)=5.784 E(VDW )=22.866 E(ELEC)=49.860 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1271.942 E(kin)=7509.882 temperature=501.479 | | Etotal =-8781.824 grad(E)=36.190 E(BOND)=2466.141 E(ANGL)=2117.728 | | E(DIHE)=1638.620 E(IMPR)=159.158 E(VDW )=733.947 E(ELEC)=-15954.993 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=42.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=370.469 E(kin)=62.764 temperature=4.191 | | Etotal =376.331 grad(E)=0.533 E(BOND)=78.009 E(ANGL)=59.038 | | E(DIHE)=124.463 E(IMPR)=16.815 E(VDW )=110.806 E(ELEC)=270.858 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=7.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1941.710 E(kin)=7525.799 temperature=502.542 | | Etotal =-9467.508 grad(E)=35.193 E(BOND)=2362.690 E(ANGL)=2152.851 | | E(DIHE)=1550.137 E(IMPR)=183.275 E(VDW )=803.503 E(ELEC)=-16571.343 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=41.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.126 E(kin)=7500.104 temperature=500.826 | | Etotal =-9405.230 grad(E)=35.540 E(BOND)=2382.770 E(ANGL)=2129.855 | | E(DIHE)=1550.691 E(IMPR)=181.368 E(VDW )=761.726 E(ELEC)=-16466.409 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=39.734 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.742 E(kin)=50.765 temperature=3.390 | | Etotal =52.320 grad(E)=0.225 E(BOND)=43.742 E(ANGL)=42.036 | | E(DIHE)=10.165 E(IMPR)=5.573 E(VDW )=54.816 E(ELEC)=63.592 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=6.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1362.397 E(kin)=7508.485 temperature=501.386 | | Etotal =-8870.882 grad(E)=36.097 E(BOND)=2454.231 E(ANGL)=2119.460 | | E(DIHE)=1626.059 E(IMPR)=162.331 E(VDW )=737.916 E(ELEC)=-16028.052 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=42.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=408.517 E(kin)=61.289 temperature=4.093 | | Etotal =411.548 grad(E)=0.550 E(BOND)=79.628 E(ANGL)=57.079 | | E(DIHE)=119.329 E(IMPR)=17.527 E(VDW )=105.108 E(ELEC)=309.010 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=7.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2009.436 E(kin)=7536.590 temperature=503.262 | | Etotal =-9546.026 grad(E)=35.237 E(BOND)=2300.538 E(ANGL)=2165.723 | | E(DIHE)=1530.010 E(IMPR)=189.832 E(VDW )=630.010 E(ELEC)=-16423.382 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=49.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1938.887 E(kin)=7496.486 temperature=500.584 | | Etotal =-9435.373 grad(E)=35.572 E(BOND)=2385.144 E(ANGL)=2131.251 | | E(DIHE)=1537.359 E(IMPR)=189.874 E(VDW )=713.592 E(ELEC)=-16451.702 | | E(HARM)=0.000 E(CDIH)=15.642 E(NCS )=0.000 E(NOE )=43.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.240 E(kin)=43.587 temperature=2.911 | | Etotal =58.479 grad(E)=0.162 E(BOND)=40.070 E(ANGL)=28.755 | | E(DIHE)=9.816 E(IMPR)=2.811 E(VDW )=67.099 E(ELEC)=66.910 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=4.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1434.458 E(kin)=7506.985 temperature=501.285 | | Etotal =-8941.443 grad(E)=36.031 E(BOND)=2445.595 E(ANGL)=2120.934 | | E(DIHE)=1614.972 E(IMPR)=165.774 E(VDW )=734.875 E(ELEC)=-16081.008 | | E(HARM)=0.000 E(CDIH)=15.137 E(NCS )=0.000 E(NOE )=42.279 | | 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 400 steps ----------------------- | E(kin)+E(total)=427.246 E(kin)=59.499 temperature=3.973 | | Etotal =428.346 grad(E)=0.546 E(BOND)=79.188 E(ANGL)=54.491 | | E(DIHE)=115.465 E(IMPR)=18.782 E(VDW )=101.461 E(ELEC)=322.090 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2110.014 E(kin)=7559.187 temperature=504.771 | | Etotal =-9669.201 grad(E)=35.477 E(BOND)=2333.077 E(ANGL)=2089.858 | | E(DIHE)=1548.577 E(IMPR)=172.514 E(VDW )=746.057 E(ELEC)=-16603.676 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=34.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2056.485 E(kin)=7502.158 temperature=500.963 | | Etotal =-9558.643 grad(E)=35.507 E(BOND)=2362.505 E(ANGL)=2121.221 | | E(DIHE)=1541.295 E(IMPR)=179.051 E(VDW )=713.337 E(ELEC)=-16525.454 | | E(HARM)=0.000 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=34.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.361 E(kin)=44.177 temperature=2.950 | | Etotal =49.873 grad(E)=0.142 E(BOND)=39.339 E(ANGL)=32.338 | | E(DIHE)=5.638 E(IMPR)=6.311 E(VDW )=28.432 E(ELEC)=37.992 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1503.572 E(kin)=7506.449 temperature=501.250 | | Etotal =-9010.021 grad(E)=35.973 E(BOND)=2436.363 E(ANGL)=2120.966 | | E(DIHE)=1606.785 E(IMPR)=167.249 E(VDW )=732.482 E(ELEC)=-16130.391 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=41.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=447.814 E(kin)=58.016 temperature=3.874 | | Etotal =448.322 grad(E)=0.542 E(BOND)=80.174 E(ANGL)=52.494 | | E(DIHE)=111.312 E(IMPR)=18.314 E(VDW )=96.365 E(ELEC)=334.491 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=7.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2250.963 E(kin)=7412.274 temperature=494.961 | | Etotal =-9663.237 grad(E)=35.728 E(BOND)=2415.017 E(ANGL)=2085.414 | | E(DIHE)=1494.872 E(IMPR)=185.574 E(VDW )=807.104 E(ELEC)=-16699.366 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=35.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.846 E(kin)=7502.134 temperature=500.961 | | Etotal =-9714.980 grad(E)=35.304 E(BOND)=2356.408 E(ANGL)=2123.395 | | E(DIHE)=1515.183 E(IMPR)=182.368 E(VDW )=777.132 E(ELEC)=-16719.230 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=36.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.492 E(kin)=51.287 temperature=3.425 | | Etotal =73.777 grad(E)=0.258 E(BOND)=40.636 E(ANGL)=31.522 | | E(DIHE)=16.868 E(IMPR)=4.919 E(VDW )=35.615 E(ELEC)=80.326 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=6.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1574.500 E(kin)=7506.017 temperature=501.221 | | Etotal =-9080.517 grad(E)=35.906 E(BOND)=2428.367 E(ANGL)=2121.209 | | E(DIHE)=1597.625 E(IMPR)=168.761 E(VDW )=736.947 E(ELEC)=-16189.275 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=40.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=475.566 E(kin)=57.393 temperature=3.832 | | Etotal =475.568 grad(E)=0.558 E(BOND)=80.780 E(ANGL)=50.793 | | E(DIHE)=109.247 E(IMPR)=18.024 E(VDW )=93.080 E(ELEC)=364.070 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2295.259 E(kin)=7447.526 temperature=497.315 | | Etotal =-9742.785 grad(E)=35.362 E(BOND)=2335.452 E(ANGL)=2130.364 | | E(DIHE)=1530.677 E(IMPR)=183.678 E(VDW )=735.534 E(ELEC)=-16699.826 | | E(HARM)=0.000 E(CDIH)=11.454 E(NCS )=0.000 E(NOE )=29.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.941 E(kin)=7493.725 temperature=500.400 | | Etotal =-9788.667 grad(E)=35.181 E(BOND)=2342.434 E(ANGL)=2107.953 | | E(DIHE)=1513.297 E(IMPR)=178.446 E(VDW )=781.176 E(ELEC)=-16765.056 | | E(HARM)=0.000 E(CDIH)=12.751 E(NCS )=0.000 E(NOE )=40.333 | | 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)=21.019 E(kin)=46.196 temperature=3.085 | | Etotal =44.374 grad(E)=0.229 E(BOND)=36.269 E(ANGL)=30.365 | | E(DIHE)=16.109 E(IMPR)=5.485 E(VDW )=15.115 E(ELEC)=39.576 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=8.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1639.994 E(kin)=7504.900 temperature=501.146 | | Etotal =-9144.894 grad(E)=35.840 E(BOND)=2420.555 E(ANGL)=2120.004 | | E(DIHE)=1589.959 E(IMPR)=169.641 E(VDW )=740.968 E(ELEC)=-16241.619 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=40.866 | | 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 550 steps ----------------------- | E(kin)+E(total)=498.536 E(kin)=56.578 temperature=3.778 | | Etotal =497.220 grad(E)=0.576 E(BOND)=81.622 E(ANGL)=49.434 | | E(DIHE)=107.057 E(IMPR)=17.488 E(VDW )=89.770 E(ELEC)=384.758 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=7.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2512.229 E(kin)=7442.209 temperature=496.960 | | Etotal =-9954.438 grad(E)=34.980 E(BOND)=2325.194 E(ANGL)=2119.003 | | E(DIHE)=1515.080 E(IMPR)=182.076 E(VDW )=765.723 E(ELEC)=-16904.759 | | E(HARM)=0.000 E(CDIH)=16.332 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.816 E(kin)=7513.856 temperature=501.744 | | Etotal =-9872.672 grad(E)=35.085 E(BOND)=2326.748 E(ANGL)=2114.436 | | E(DIHE)=1516.167 E(IMPR)=175.552 E(VDW )=710.527 E(ELEC)=-16768.330 | | E(HARM)=0.000 E(CDIH)=15.663 E(NCS )=0.000 E(NOE )=36.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.912 E(kin)=53.060 temperature=3.543 | | Etotal =112.204 grad(E)=0.217 E(BOND)=38.953 E(ANGL)=35.848 | | E(DIHE)=15.613 E(IMPR)=5.916 E(VDW )=23.102 E(ELEC)=90.189 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=6.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1699.896 E(kin)=7505.646 temperature=501.196 | | Etotal =-9205.542 grad(E)=35.777 E(BOND)=2412.738 E(ANGL)=2119.540 | | E(DIHE)=1583.810 E(IMPR)=170.134 E(VDW )=738.431 E(ELEC)=-16285.511 | | E(HARM)=0.000 E(CDIH)=14.810 E(NCS )=0.000 E(NOE )=40.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=517.689 E(kin)=56.347 temperature=3.763 | | Etotal =517.818 grad(E)=0.593 E(BOND)=83.100 E(ANGL)=48.472 | | E(DIHE)=104.606 E(IMPR)=16.909 E(VDW )=86.616 E(ELEC)=396.953 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=7.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2465.715 E(kin)=7550.113 temperature=504.165 | | Etotal =-10015.828 grad(E)=34.968 E(BOND)=2269.513 E(ANGL)=2108.155 | | E(DIHE)=1505.154 E(IMPR)=184.641 E(VDW )=749.391 E(ELEC)=-16899.694 | | E(HARM)=0.000 E(CDIH)=25.653 E(NCS )=0.000 E(NOE )=41.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.013 E(kin)=7483.787 temperature=499.736 | | Etotal =-9978.800 grad(E)=34.963 E(BOND)=2320.566 E(ANGL)=2083.068 | | E(DIHE)=1497.555 E(IMPR)=179.033 E(VDW )=772.376 E(ELEC)=-16890.933 | | E(HARM)=0.000 E(CDIH)=19.282 E(NCS )=0.000 E(NOE )=40.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.703 E(kin)=40.764 temperature=2.722 | | Etotal =42.946 grad(E)=0.179 E(BOND)=36.005 E(ANGL)=32.685 | | E(DIHE)=8.033 E(IMPR)=5.026 E(VDW )=21.022 E(ELEC)=11.831 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=8.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1761.059 E(kin)=7503.965 temperature=501.084 | | Etotal =-9265.024 grad(E)=35.715 E(BOND)=2405.648 E(ANGL)=2116.734 | | E(DIHE)=1577.175 E(IMPR)=170.818 E(VDW )=741.042 E(ELEC)=-16332.082 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=40.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=540.657 E(kin)=55.611 temperature=3.713 | | Etotal =538.616 grad(E)=0.612 E(BOND)=84.127 E(ANGL)=48.430 | | E(DIHE)=103.121 E(IMPR)=16.477 E(VDW )=83.911 E(ELEC)=414.111 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=7.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2460.456 E(kin)=7505.725 temperature=501.201 | | Etotal =-9966.181 grad(E)=34.965 E(BOND)=2283.538 E(ANGL)=2091.533 | | E(DIHE)=1514.823 E(IMPR)=165.683 E(VDW )=649.180 E(ELEC)=-16713.006 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=33.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2417.015 E(kin)=7487.107 temperature=499.958 | | Etotal =-9904.122 grad(E)=35.059 E(BOND)=2327.305 E(ANGL)=2099.930 | | E(DIHE)=1505.987 E(IMPR)=178.438 E(VDW )=721.134 E(ELEC)=-16792.256 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=39.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.790 E(kin)=51.448 temperature=3.435 | | Etotal =69.065 grad(E)=0.192 E(BOND)=35.126 E(ANGL)=34.299 | | E(DIHE)=6.743 E(IMPR)=6.642 E(VDW )=52.111 E(ELEC)=69.409 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=3.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1807.913 E(kin)=7502.761 temperature=501.003 | | Etotal =-9310.674 grad(E)=35.668 E(BOND)=2400.052 E(ANGL)=2115.534 | | E(DIHE)=1572.090 E(IMPR)=171.363 E(VDW )=739.620 E(ELEC)=-16364.952 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=40.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=547.876 E(kin)=55.494 temperature=3.706 | | Etotal =544.809 grad(E)=0.615 E(BOND)=84.066 E(ANGL)=47.756 | | E(DIHE)=101.063 E(IMPR)=16.097 E(VDW )=82.209 E(ELEC)=416.687 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=7.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2464.246 E(kin)=7546.824 temperature=503.946 | | Etotal =-10011.071 grad(E)=34.645 E(BOND)=2232.804 E(ANGL)=2074.385 | | E(DIHE)=1493.261 E(IMPR)=174.877 E(VDW )=707.173 E(ELEC)=-16749.043 | | E(HARM)=0.000 E(CDIH)=24.461 E(NCS )=0.000 E(NOE )=31.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2459.410 E(kin)=7488.651 temperature=500.061 | | Etotal =-9948.061 grad(E)=34.938 E(BOND)=2316.163 E(ANGL)=2081.271 | | E(DIHE)=1481.970 E(IMPR)=168.085 E(VDW )=708.900 E(ELEC)=-16758.009 | | E(HARM)=0.000 E(CDIH)=17.616 E(NCS )=0.000 E(NOE )=35.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.486 E(kin)=34.163 temperature=2.281 | | Etotal =34.886 grad(E)=0.199 E(BOND)=33.405 E(ANGL)=25.069 | | E(DIHE)=15.454 E(IMPR)=5.877 E(VDW )=26.725 E(ELEC)=23.178 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1851.346 E(kin)=7501.820 temperature=500.940 | | Etotal =-9353.166 grad(E)=35.619 E(BOND)=2394.459 E(ANGL)=2113.250 | | E(DIHE)=1566.082 E(IMPR)=171.144 E(VDW )=737.572 E(ELEC)=-16391.156 | | E(HARM)=0.000 E(CDIH)=15.347 E(NCS )=0.000 E(NOE )=40.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=553.694 E(kin)=54.447 temperature=3.636 | | Etotal =549.899 grad(E)=0.624 E(BOND)=84.310 E(ANGL)=47.366 | | E(DIHE)=100.270 E(IMPR)=15.646 E(VDW )=80.088 E(ELEC)=414.369 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=7.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2497.393 E(kin)=7455.750 temperature=497.864 | | Etotal =-9953.143 grad(E)=34.804 E(BOND)=2350.169 E(ANGL)=2080.691 | | E(DIHE)=1504.605 E(IMPR)=176.919 E(VDW )=588.673 E(ELEC)=-16706.684 | | E(HARM)=0.000 E(CDIH)=17.463 E(NCS )=0.000 E(NOE )=35.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.481 E(kin)=7489.960 temperature=500.149 | | Etotal =-9955.441 grad(E)=34.915 E(BOND)=2308.863 E(ANGL)=2084.895 | | E(DIHE)=1493.461 E(IMPR)=173.784 E(VDW )=565.870 E(ELEC)=-16640.473 | | E(HARM)=0.000 E(CDIH)=22.128 E(NCS )=0.000 E(NOE )=36.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.421 E(kin)=57.100 temperature=3.813 | | Etotal =69.177 grad(E)=0.270 E(BOND)=37.785 E(ANGL)=43.076 | | E(DIHE)=7.794 E(IMPR)=4.184 E(VDW )=63.401 E(ELEC)=57.629 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1889.730 E(kin)=7501.079 temperature=500.891 | | Etotal =-9390.808 grad(E)=35.575 E(BOND)=2389.109 E(ANGL)=2111.478 | | E(DIHE)=1561.543 E(IMPR)=171.309 E(VDW )=726.841 E(ELEC)=-16406.738 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=39.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=556.457 E(kin)=54.692 temperature=3.652 | | Etotal =552.307 grad(E)=0.631 E(BOND)=84.749 E(ANGL)=47.607 | | E(DIHE)=98.684 E(IMPR)=15.199 E(VDW )=89.398 E(ELEC)=405.980 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=7.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2541.227 E(kin)=7582.772 temperature=506.346 | | Etotal =-10123.999 grad(E)=34.760 E(BOND)=2316.304 E(ANGL)=2039.516 | | E(DIHE)=1479.830 E(IMPR)=171.356 E(VDW )=552.762 E(ELEC)=-16739.929 | | E(HARM)=0.000 E(CDIH)=16.838 E(NCS )=0.000 E(NOE )=39.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.251 E(kin)=7496.639 temperature=500.595 | | Etotal =-9985.889 grad(E)=34.875 E(BOND)=2307.696 E(ANGL)=2110.528 | | E(DIHE)=1480.528 E(IMPR)=171.128 E(VDW )=597.956 E(ELEC)=-16703.716 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=36.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.309 E(kin)=41.382 temperature=2.763 | | Etotal =50.958 grad(E)=0.147 E(BOND)=39.113 E(ANGL)=32.969 | | E(DIHE)=8.197 E(IMPR)=6.350 E(VDW )=26.273 E(ELEC)=24.636 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=9.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1924.996 E(kin)=7500.817 temperature=500.874 | | Etotal =-9425.813 grad(E)=35.534 E(BOND)=2384.320 E(ANGL)=2111.422 | | E(DIHE)=1556.777 E(IMPR)=171.298 E(VDW )=719.259 E(ELEC)=-16424.207 | | E(HARM)=0.000 E(CDIH)=15.619 E(NCS )=0.000 E(NOE )=39.698 | | 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 850 steps ----------------------- | E(kin)+E(total)=558.000 E(kin)=54.010 temperature=3.607 | | Etotal =553.947 grad(E)=0.635 E(BOND)=84.952 E(ANGL)=46.873 | | E(DIHE)=97.637 E(IMPR)=14.825 E(VDW )=92.098 E(ELEC)=400.054 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=7.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2571.595 E(kin)=7500.083 temperature=500.824 | | Etotal =-10071.678 grad(E)=34.773 E(BOND)=2291.438 E(ANGL)=2064.948 | | E(DIHE)=1485.769 E(IMPR)=170.714 E(VDW )=619.489 E(ELEC)=-16767.712 | | E(HARM)=0.000 E(CDIH)=19.441 E(NCS )=0.000 E(NOE )=44.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2543.594 E(kin)=7489.082 temperature=500.090 | | Etotal =-10032.676 grad(E)=34.859 E(BOND)=2309.064 E(ANGL)=2090.293 | | E(DIHE)=1485.808 E(IMPR)=176.585 E(VDW )=613.591 E(ELEC)=-16759.079 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=34.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.230 E(kin)=36.281 temperature=2.423 | | Etotal =40.788 grad(E)=0.147 E(BOND)=23.343 E(ANGL)=37.350 | | E(DIHE)=4.846 E(IMPR)=5.063 E(VDW )=19.674 E(ELEC)=29.129 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=5.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1959.362 E(kin)=7500.166 temperature=500.830 | | Etotal =-9459.528 grad(E)=35.497 E(BOND)=2380.139 E(ANGL)=2110.248 | | E(DIHE)=1552.835 E(IMPR)=171.592 E(VDW )=713.389 E(ELEC)=-16442.811 | | E(HARM)=0.000 E(CDIH)=15.657 E(NCS )=0.000 E(NOE )=39.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=560.515 E(kin)=53.248 temperature=3.556 | | Etotal =556.080 grad(E)=0.637 E(BOND)=84.519 E(ANGL)=46.647 | | E(DIHE)=96.276 E(IMPR)=14.507 E(VDW )=92.834 E(ELEC)=396.337 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=7.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2511.534 E(kin)=7472.958 temperature=499.013 | | Etotal =-9984.493 grad(E)=35.179 E(BOND)=2318.586 E(ANGL)=2123.524 | | E(DIHE)=1475.332 E(IMPR)=176.392 E(VDW )=639.511 E(ELEC)=-16760.896 | | E(HARM)=0.000 E(CDIH)=14.051 E(NCS )=0.000 E(NOE )=29.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.779 E(kin)=7480.760 temperature=499.534 | | Etotal =-10002.539 grad(E)=34.948 E(BOND)=2320.843 E(ANGL)=2102.086 | | E(DIHE)=1489.262 E(IMPR)=173.241 E(VDW )=589.053 E(ELEC)=-16726.637 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=35.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.870 E(kin)=37.831 temperature=2.526 | | Etotal =37.379 grad(E)=0.274 E(BOND)=29.727 E(ANGL)=34.475 | | E(DIHE)=8.303 E(IMPR)=5.624 E(VDW )=28.310 E(ELEC)=36.386 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1988.963 E(kin)=7499.144 temperature=500.762 | | Etotal =-9488.107 grad(E)=35.468 E(BOND)=2377.019 E(ANGL)=2109.818 | | E(DIHE)=1549.489 E(IMPR)=171.679 E(VDW )=706.845 E(ELEC)=-16457.749 | | E(HARM)=0.000 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=39.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=559.850 E(kin)=52.728 temperature=3.521 | | Etotal =554.731 grad(E)=0.635 E(BOND)=83.602 E(ANGL)=46.123 | | E(DIHE)=94.796 E(IMPR)=14.184 E(VDW )=94.750 E(ELEC)=391.027 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=7.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2670.169 E(kin)=7493.849 temperature=500.408 | | Etotal =-10164.018 grad(E)=35.578 E(BOND)=2352.099 E(ANGL)=2032.530 | | E(DIHE)=1506.842 E(IMPR)=167.876 E(VDW )=695.685 E(ELEC)=-16961.200 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=27.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.994 E(kin)=7509.620 temperature=501.461 | | Etotal =-10093.614 grad(E)=34.907 E(BOND)=2310.211 E(ANGL)=2060.988 | | E(DIHE)=1488.453 E(IMPR)=167.547 E(VDW )=702.122 E(ELEC)=-16868.175 | | E(HARM)=0.000 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=32.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.351 E(kin)=43.552 temperature=2.908 | | Etotal =63.789 grad(E)=0.306 E(BOND)=34.588 E(ANGL)=32.235 | | E(DIHE)=12.751 E(IMPR)=5.414 E(VDW )=23.252 E(ELEC)=50.388 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2018.715 E(kin)=7499.668 temperature=500.797 | | Etotal =-9518.382 grad(E)=35.440 E(BOND)=2373.678 E(ANGL)=2107.377 | | E(DIHE)=1546.437 E(IMPR)=171.472 E(VDW )=706.609 E(ELEC)=-16478.271 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=38.888 | | 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 1000 steps ----------------------- | E(kin)+E(total)=560.945 E(kin)=52.357 temperature=3.496 | | Etotal =556.739 grad(E)=0.635 E(BOND)=83.136 E(ANGL)=46.756 | | E(DIHE)=93.392 E(IMPR)=13.907 E(VDW )=92.503 E(ELEC)=391.644 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=7.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2550.376 E(kin)=7450.506 temperature=497.514 | | Etotal =-10000.882 grad(E)=35.107 E(BOND)=2292.369 E(ANGL)=2078.864 | | E(DIHE)=1472.332 E(IMPR)=181.286 E(VDW )=583.942 E(ELEC)=-16664.028 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=39.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.371 E(kin)=7470.064 temperature=498.820 | | Etotal =-10122.435 grad(E)=34.855 E(BOND)=2296.788 E(ANGL)=2044.872 | | E(DIHE)=1482.511 E(IMPR)=165.923 E(VDW )=620.942 E(ELEC)=-16780.127 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=33.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.010 E(kin)=51.873 temperature=3.464 | | Etotal =81.676 grad(E)=0.257 E(BOND)=36.722 E(ANGL)=38.934 | | E(DIHE)=7.398 E(IMPR)=6.868 E(VDW )=55.655 E(ELEC)=104.364 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2048.889 E(kin)=7498.258 temperature=500.703 | | Etotal =-9547.147 grad(E)=35.412 E(BOND)=2370.017 E(ANGL)=2104.400 | | E(DIHE)=1543.393 E(IMPR)=171.208 E(VDW )=702.529 E(ELEC)=-16492.645 | | E(HARM)=0.000 E(CDIH)=15.321 E(NCS )=0.000 E(NOE )=38.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=563.955 E(kin)=52.713 temperature=3.520 | | Etotal =558.627 grad(E)=0.634 E(BOND)=83.156 E(ANGL)=48.285 | | E(DIHE)=92.166 E(IMPR)=13.705 E(VDW )=92.896 E(ELEC)=388.242 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=7.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2476.812 E(kin)=7559.157 temperature=504.769 | | Etotal =-10035.968 grad(E)=34.690 E(BOND)=2269.817 E(ANGL)=2064.325 | | E(DIHE)=1457.388 E(IMPR)=194.675 E(VDW )=543.892 E(ELEC)=-16617.811 | | E(HARM)=0.000 E(CDIH)=17.469 E(NCS )=0.000 E(NOE )=34.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2486.109 E(kin)=7480.429 temperature=499.512 | | Etotal =-9966.538 grad(E)=35.082 E(BOND)=2316.778 E(ANGL)=2083.787 | | E(DIHE)=1469.271 E(IMPR)=190.596 E(VDW )=531.896 E(ELEC)=-16612.570 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=38.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.766 E(kin)=43.829 temperature=2.927 | | Etotal =51.306 grad(E)=0.340 E(BOND)=37.541 E(ANGL)=28.232 | | E(DIHE)=8.669 E(IMPR)=7.069 E(VDW )=16.269 E(ELEC)=30.241 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2068.762 E(kin)=7497.448 temperature=500.649 | | Etotal =-9566.210 grad(E)=35.397 E(BOND)=2367.597 E(ANGL)=2103.463 | | E(DIHE)=1540.024 E(IMPR)=172.089 E(VDW )=694.773 E(ELEC)=-16498.096 | | E(HARM)=0.000 E(CDIH)=15.300 E(NCS )=0.000 E(NOE )=38.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=558.514 E(kin)=52.473 temperature=3.504 | | Etotal =552.839 grad(E)=0.628 E(BOND)=82.387 E(ANGL)=47.751 | | E(DIHE)=91.380 E(IMPR)=14.067 E(VDW )=97.533 E(ELEC)=380.192 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2561.652 E(kin)=7464.704 temperature=498.462 | | Etotal =-10026.357 grad(E)=34.893 E(BOND)=2337.998 E(ANGL)=2092.178 | | E(DIHE)=1462.102 E(IMPR)=164.587 E(VDW )=622.799 E(ELEC)=-16752.450 | | E(HARM)=0.000 E(CDIH)=18.259 E(NCS )=0.000 E(NOE )=28.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.007 E(kin)=7496.410 temperature=500.579 | | Etotal =-10014.417 grad(E)=35.023 E(BOND)=2315.858 E(ANGL)=2074.816 | | E(DIHE)=1459.903 E(IMPR)=183.193 E(VDW )=615.714 E(ELEC)=-16716.953 | | E(HARM)=0.000 E(CDIH)=16.477 E(NCS )=0.000 E(NOE )=36.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.408 E(kin)=32.948 temperature=2.200 | | Etotal =40.002 grad(E)=0.224 E(BOND)=34.217 E(ANGL)=28.041 | | E(DIHE)=3.285 E(IMPR)=10.990 E(VDW )=34.061 E(ELEC)=49.689 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2088.295 E(kin)=7497.403 temperature=500.646 | | Etotal =-9585.697 grad(E)=35.381 E(BOND)=2365.347 E(ANGL)=2102.218 | | E(DIHE)=1536.540 E(IMPR)=172.572 E(VDW )=691.336 E(ELEC)=-16507.611 | | E(HARM)=0.000 E(CDIH)=15.351 E(NCS )=0.000 E(NOE )=38.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=553.890 E(kin)=51.778 temperature=3.458 | | Etotal =548.422 grad(E)=0.620 E(BOND)=81.576 E(ANGL)=47.427 | | E(DIHE)=90.855 E(IMPR)=14.130 E(VDW )=97.003 E(ELEC)=374.647 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=7.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2535.464 E(kin)=7532.293 temperature=502.975 | | Etotal =-10067.757 grad(E)=34.965 E(BOND)=2333.528 E(ANGL)=2031.868 | | E(DIHE)=1462.705 E(IMPR)=182.980 E(VDW )=541.208 E(ELEC)=-16667.480 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=33.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2558.141 E(kin)=7486.661 temperature=499.928 | | Etotal =-10044.802 grad(E)=34.932 E(BOND)=2311.198 E(ANGL)=2068.495 | | E(DIHE)=1462.695 E(IMPR)=177.320 E(VDW )=611.469 E(ELEC)=-16732.662 | | E(HARM)=0.000 E(CDIH)=18.052 E(NCS )=0.000 E(NOE )=38.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.293 E(kin)=30.713 temperature=2.051 | | Etotal =32.134 grad(E)=0.100 E(BOND)=28.075 E(ANGL)=32.779 | | E(DIHE)=6.108 E(IMPR)=5.401 E(VDW )=32.394 E(ELEC)=56.700 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=6.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2107.872 E(kin)=7496.955 temperature=500.616 | | Etotal =-9604.827 grad(E)=35.362 E(BOND)=2363.091 E(ANGL)=2100.813 | | E(DIHE)=1533.463 E(IMPR)=172.770 E(VDW )=688.008 E(ELEC)=-16516.989 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=38.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=550.308 E(kin)=51.119 temperature=3.414 | | Etotal =544.696 grad(E)=0.614 E(BOND)=80.792 E(ANGL)=47.389 | | E(DIHE)=90.167 E(IMPR)=13.909 E(VDW )=96.519 E(ELEC)=369.687 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=7.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2438.885 E(kin)=7444.980 temperature=497.145 | | Etotal =-9883.866 grad(E)=35.051 E(BOND)=2320.588 E(ANGL)=2085.755 | | E(DIHE)=1454.941 E(IMPR)=175.202 E(VDW )=451.259 E(ELEC)=-16432.121 | | E(HARM)=0.000 E(CDIH)=18.705 E(NCS )=0.000 E(NOE )=41.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2539.493 E(kin)=7473.465 temperature=499.047 | | Etotal =-10012.959 grad(E)=34.879 E(BOND)=2304.664 E(ANGL)=2062.632 | | E(DIHE)=1470.568 E(IMPR)=185.836 E(VDW )=431.923 E(ELEC)=-16516.654 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=33.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.946 E(kin)=33.205 temperature=2.217 | | Etotal =60.339 grad(E)=0.132 E(BOND)=31.016 E(ANGL)=36.338 | | E(DIHE)=10.707 E(IMPR)=4.571 E(VDW )=26.980 E(ELEC)=76.319 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2125.136 E(kin)=7496.016 temperature=500.553 | | Etotal =-9621.152 grad(E)=35.343 E(BOND)=2360.754 E(ANGL)=2099.286 | | E(DIHE)=1530.948 E(IMPR)=173.293 E(VDW )=677.765 E(ELEC)=-16516.975 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=38.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=545.833 E(kin)=50.734 temperature=3.388 | | Etotal =539.785 grad(E)=0.610 E(BOND)=80.223 E(ANGL)=47.589 | | E(DIHE)=89.226 E(IMPR)=13.896 E(VDW )=107.194 E(ELEC)=362.540 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2504.759 E(kin)=7514.348 temperature=501.777 | | Etotal =-10019.107 grad(E)=35.164 E(BOND)=2333.060 E(ANGL)=2060.242 | | E(DIHE)=1444.785 E(IMPR)=170.745 E(VDW )=566.738 E(ELEC)=-16644.936 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=36.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.299 E(kin)=7498.848 temperature=500.742 | | Etotal =-9983.148 grad(E)=34.886 E(BOND)=2308.548 E(ANGL)=2089.605 | | E(DIHE)=1447.813 E(IMPR)=176.153 E(VDW )=488.023 E(ELEC)=-16545.240 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=33.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.564 E(kin)=32.690 temperature=2.183 | | Etotal =39.294 grad(E)=0.214 E(BOND)=33.268 E(ANGL)=32.747 | | E(DIHE)=8.018 E(IMPR)=5.005 E(VDW )=53.968 E(ELEC)=69.791 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2138.950 E(kin)=7496.124 temperature=500.560 | | Etotal =-9635.075 grad(E)=35.325 E(BOND)=2358.746 E(ANGL)=2098.913 | | E(DIHE)=1527.750 E(IMPR)=173.403 E(VDW )=670.467 E(ELEC)=-16518.062 | | E(HARM)=0.000 E(CDIH)=15.528 E(NCS )=0.000 E(NOE )=38.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=539.701 E(kin)=50.163 temperature=3.350 | | Etotal =533.917 grad(E)=0.606 E(BOND)=79.572 E(ANGL)=47.142 | | E(DIHE)=88.956 E(IMPR)=13.673 E(VDW )=111.768 E(ELEC)=355.804 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=7.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2530.540 E(kin)=7450.357 temperature=497.504 | | Etotal =-9980.897 grad(E)=35.188 E(BOND)=2317.206 E(ANGL)=2079.713 | | E(DIHE)=1489.506 E(IMPR)=190.947 E(VDW )=560.356 E(ELEC)=-16666.195 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=36.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2536.401 E(kin)=7489.347 temperature=500.108 | | Etotal =-10025.748 grad(E)=34.863 E(BOND)=2301.158 E(ANGL)=2071.300 | | E(DIHE)=1461.715 E(IMPR)=181.764 E(VDW )=512.203 E(ELEC)=-16603.291 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=35.234 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.345 E(kin)=36.137 temperature=2.413 | | Etotal =38.324 grad(E)=0.200 E(BOND)=26.881 E(ANGL)=32.825 | | E(DIHE)=9.532 E(IMPR)=9.788 E(VDW )=37.043 E(ELEC)=34.271 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=3.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2153.671 E(kin)=7495.873 temperature=500.543 | | Etotal =-9649.544 grad(E)=35.308 E(BOND)=2356.613 E(ANGL)=2097.891 | | E(DIHE)=1525.304 E(IMPR)=173.712 E(VDW )=664.605 E(ELEC)=-16521.219 | | E(HARM)=0.000 E(CDIH)=15.478 E(NCS )=0.000 E(NOE )=38.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=534.917 E(kin)=49.731 temperature=3.321 | | Etotal =529.157 grad(E)=0.602 E(BOND)=79.007 E(ANGL)=46.980 | | E(DIHE)=88.199 E(IMPR)=13.640 E(VDW )=113.902 E(ELEC)=349.586 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=7.155 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2430.927 E(kin)=7479.384 temperature=499.442 | | Etotal =-9910.310 grad(E)=35.242 E(BOND)=2304.463 E(ANGL)=2117.701 | | E(DIHE)=1465.320 E(IMPR)=176.145 E(VDW )=448.896 E(ELEC)=-16470.911 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=34.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.781 E(kin)=7475.640 temperature=499.192 | | Etotal =-9902.421 grad(E)=35.019 E(BOND)=2321.455 E(ANGL)=2051.241 | | E(DIHE)=1477.732 E(IMPR)=183.113 E(VDW )=515.795 E(ELEC)=-16506.645 | | E(HARM)=0.000 E(CDIH)=14.827 E(NCS )=0.000 E(NOE )=40.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.037 E(kin)=53.113 temperature=3.547 | | Etotal =50.995 grad(E)=0.278 E(BOND)=41.658 E(ANGL)=49.190 | | E(DIHE)=8.885 E(IMPR)=5.994 E(VDW )=44.797 E(ELEC)=54.338 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=3.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2163.425 E(kin)=7495.151 temperature=500.495 | | Etotal =-9658.576 grad(E)=35.298 E(BOND)=2355.358 E(ANGL)=2096.224 | | E(DIHE)=1523.605 E(IMPR)=174.048 E(VDW )=659.291 E(ELEC)=-16520.698 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=38.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=527.775 E(kin)=49.997 temperature=3.339 | | Etotal =521.826 grad(E)=0.596 E(BOND)=78.255 E(ANGL)=47.850 | | E(DIHE)=87.074 E(IMPR)=13.555 E(VDW )=115.519 E(ELEC)=343.451 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2474.790 E(kin)=7534.331 temperature=503.111 | | Etotal =-10009.121 grad(E)=34.696 E(BOND)=2315.776 E(ANGL)=2060.016 | | E(DIHE)=1470.666 E(IMPR)=171.573 E(VDW )=492.004 E(ELEC)=-16573.565 | | E(HARM)=0.000 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=39.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2474.105 E(kin)=7494.054 temperature=500.422 | | Etotal =-9968.159 grad(E)=34.887 E(BOND)=2310.217 E(ANGL)=2091.552 | | E(DIHE)=1459.766 E(IMPR)=179.960 E(VDW )=440.990 E(ELEC)=-16501.179 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=35.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.086 E(kin)=46.922 temperature=3.133 | | Etotal =46.446 grad(E)=0.200 E(BOND)=27.747 E(ANGL)=33.271 | | E(DIHE)=7.575 E(IMPR)=6.700 E(VDW )=22.642 E(ELEC)=31.335 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2174.138 E(kin)=7495.113 temperature=500.493 | | Etotal =-9669.251 grad(E)=35.283 E(BOND)=2353.801 E(ANGL)=2096.063 | | E(DIHE)=1521.404 E(IMPR)=174.252 E(VDW )=651.763 E(ELEC)=-16520.025 | | E(HARM)=0.000 E(CDIH)=15.423 E(NCS )=0.000 E(NOE )=38.068 | | 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 1450 steps ----------------------- | E(kin)+E(total)=521.707 E(kin)=49.894 temperature=3.332 | | Etotal =515.924 grad(E)=0.592 E(BOND)=77.505 E(ANGL)=47.430 | | E(DIHE)=86.361 E(IMPR)=13.421 E(VDW )=120.369 E(ELEC)=337.546 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2478.281 E(kin)=7549.259 temperature=504.108 | | Etotal =-10027.539 grad(E)=34.917 E(BOND)=2322.386 E(ANGL)=2001.610 | | E(DIHE)=1468.443 E(IMPR)=184.714 E(VDW )=462.185 E(ELEC)=-16520.347 | | E(HARM)=0.000 E(CDIH)=15.030 E(NCS )=0.000 E(NOE )=38.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2487.209 E(kin)=7489.282 temperature=500.103 | | Etotal =-9976.491 grad(E)=34.923 E(BOND)=2302.577 E(ANGL)=2071.819 | | E(DIHE)=1471.672 E(IMPR)=179.231 E(VDW )=459.271 E(ELEC)=-16511.855 | | E(HARM)=0.000 E(CDIH)=14.422 E(NCS )=0.000 E(NOE )=36.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.308 E(kin)=42.322 temperature=2.826 | | Etotal =42.705 grad(E)=0.268 E(BOND)=33.101 E(ANGL)=42.494 | | E(DIHE)=6.692 E(IMPR)=5.322 E(VDW )=17.812 E(ELEC)=37.783 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2184.574 E(kin)=7494.919 temperature=500.480 | | Etotal =-9679.492 grad(E)=35.271 E(BOND)=2352.094 E(ANGL)=2095.255 | | E(DIHE)=1519.746 E(IMPR)=174.418 E(VDW )=645.347 E(ELEC)=-16519.753 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=38.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=516.015 E(kin)=49.671 temperature=3.317 | | Etotal =510.301 grad(E)=0.587 E(BOND)=76.993 E(ANGL)=47.474 | | E(DIHE)=85.386 E(IMPR)=13.261 E(VDW )=123.330 E(ELEC)=331.948 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=6.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2550.761 E(kin)=7463.534 temperature=498.384 | | Etotal =-10014.294 grad(E)=34.766 E(BOND)=2318.966 E(ANGL)=2027.622 | | E(DIHE)=1458.158 E(IMPR)=175.162 E(VDW )=466.777 E(ELEC)=-16510.206 | | E(HARM)=0.000 E(CDIH)=15.466 E(NCS )=0.000 E(NOE )=33.761 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2524.429 E(kin)=7493.946 temperature=500.415 | | Etotal =-10018.375 grad(E)=34.861 E(BOND)=2293.844 E(ANGL)=2058.296 | | E(DIHE)=1479.820 E(IMPR)=181.234 E(VDW )=432.785 E(ELEC)=-16515.876 | | E(HARM)=0.000 E(CDIH)=13.369 E(NCS )=0.000 E(NOE )=38.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.976 E(kin)=36.939 temperature=2.467 | | Etotal =39.484 grad(E)=0.303 E(BOND)=40.490 E(ANGL)=33.405 | | E(DIHE)=8.762 E(IMPR)=5.085 E(VDW )=47.640 E(ELEC)=35.816 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2195.537 E(kin)=7494.887 temperature=500.478 | | Etotal =-9690.424 grad(E)=35.258 E(BOND)=2350.214 E(ANGL)=2094.063 | | E(DIHE)=1518.458 E(IMPR)=174.638 E(VDW )=638.490 E(ELEC)=-16519.628 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=38.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=511.172 E(kin)=49.312 temperature=3.293 | | Etotal =505.611 grad(E)=0.585 E(BOND)=76.782 E(ANGL)=47.536 | | E(DIHE)=84.308 E(IMPR)=13.133 E(VDW )=127.292 E(ELEC)=326.614 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=6.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2546.565 E(kin)=7493.817 temperature=500.406 | | Etotal =-10040.382 grad(E)=34.844 E(BOND)=2270.098 E(ANGL)=2033.310 | | E(DIHE)=1459.289 E(IMPR)=177.537 E(VDW )=457.513 E(ELEC)=-16490.256 | | E(HARM)=0.000 E(CDIH)=16.129 E(NCS )=0.000 E(NOE )=35.998 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2541.630 E(kin)=7488.588 temperature=500.057 | | Etotal =-10030.218 grad(E)=34.851 E(BOND)=2296.619 E(ANGL)=2060.049 | | E(DIHE)=1459.285 E(IMPR)=176.683 E(VDW )=447.720 E(ELEC)=-16519.631 | | E(HARM)=0.000 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=35.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.452 E(kin)=38.508 temperature=2.571 | | Etotal =42.228 grad(E)=0.206 E(BOND)=29.463 E(ANGL)=25.202 | | E(DIHE)=3.509 E(IMPR)=8.264 E(VDW )=15.623 E(ELEC)=27.214 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2206.352 E(kin)=7494.690 temperature=500.464 | | Etotal =-9701.042 grad(E)=35.245 E(BOND)=2348.540 E(ANGL)=2093.000 | | E(DIHE)=1516.609 E(IMPR)=174.702 E(VDW )=632.528 E(ELEC)=-16519.628 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=506.728 E(kin)=49.023 temperature=3.274 | | Etotal =501.203 grad(E)=0.581 E(BOND)=76.324 E(ANGL)=47.370 | | E(DIHE)=83.619 E(IMPR)=13.013 E(VDW )=129.639 E(ELEC)=321.506 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2371.231 E(kin)=7475.215 temperature=499.164 | | Etotal =-9846.446 grad(E)=35.189 E(BOND)=2232.599 E(ANGL)=2092.313 | | E(DIHE)=1494.223 E(IMPR)=182.373 E(VDW )=385.376 E(ELEC)=-16287.330 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=43.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.120 E(kin)=7466.108 temperature=498.556 | | Etotal =-9970.228 grad(E)=34.861 E(BOND)=2299.075 E(ANGL)=2037.566 | | E(DIHE)=1482.777 E(IMPR)=174.849 E(VDW )=436.237 E(ELEC)=-16453.007 | | E(HARM)=0.000 E(CDIH)=15.201 E(NCS )=0.000 E(NOE )=37.073 | | 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)=54.053 E(kin)=45.554 temperature=3.042 | | Etotal =80.420 grad(E)=0.270 E(BOND)=33.495 E(ANGL)=35.925 | | E(DIHE)=11.660 E(IMPR)=5.592 E(VDW )=24.682 E(ELEC)=82.182 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2215.375 E(kin)=7493.824 temperature=500.407 | | Etotal =-9709.200 grad(E)=35.234 E(BOND)=2347.041 E(ANGL)=2091.320 | | E(DIHE)=1515.584 E(IMPR)=174.706 E(VDW )=626.580 E(ELEC)=-16517.609 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=37.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=501.684 E(kin)=49.166 temperature=3.283 | | Etotal =495.901 grad(E)=0.578 E(BOND)=75.859 E(ANGL)=48.014 | | E(DIHE)=82.571 E(IMPR)=12.851 E(VDW )=132.090 E(ELEC)=317.126 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2468.926 E(kin)=7452.502 temperature=497.647 | | Etotal =-9921.428 grad(E)=35.225 E(BOND)=2313.273 E(ANGL)=2064.193 | | E(DIHE)=1439.308 E(IMPR)=170.434 E(VDW )=490.198 E(ELEC)=-16457.361 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=48.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.323 E(kin)=7499.889 temperature=500.812 | | Etotal =-9956.212 grad(E)=34.961 E(BOND)=2304.331 E(ANGL)=2051.014 | | E(DIHE)=1461.342 E(IMPR)=173.971 E(VDW )=455.214 E(ELEC)=-16456.107 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=37.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.988 E(kin)=46.365 temperature=3.096 | | Etotal =55.904 grad(E)=0.275 E(BOND)=34.894 E(ANGL)=38.659 | | E(DIHE)=21.302 E(IMPR)=6.363 E(VDW )=58.795 E(ELEC)=64.320 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=10.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2222.462 E(kin)=7494.003 temperature=500.418 | | Etotal =-9716.465 grad(E)=35.226 E(BOND)=2345.785 E(ANGL)=2090.135 | | E(DIHE)=1513.988 E(IMPR)=174.684 E(VDW )=621.540 E(ELEC)=-16515.800 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=37.901 | | 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 1700 steps ----------------------- | E(kin)+E(total)=495.990 E(kin)=49.097 temperature=3.278 | | Etotal =490.427 grad(E)=0.573 E(BOND)=75.321 E(ANGL)=48.248 | | E(DIHE)=81.944 E(IMPR)=12.709 E(VDW )=133.696 E(ELEC)=312.795 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2655.706 E(kin)=7492.179 temperature=500.297 | | Etotal =-10147.885 grad(E)=34.649 E(BOND)=2303.496 E(ANGL)=2007.311 | | E(DIHE)=1474.435 E(IMPR)=175.312 E(VDW )=498.102 E(ELEC)=-16658.556 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=38.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2573.609 E(kin)=7510.481 temperature=501.519 | | Etotal =-10084.091 grad(E)=34.858 E(BOND)=2287.366 E(ANGL)=2032.741 | | E(DIHE)=1461.531 E(IMPR)=171.728 E(VDW )=478.136 E(ELEC)=-16567.801 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=36.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.045 E(kin)=33.357 temperature=2.227 | | Etotal =73.478 grad(E)=0.262 E(BOND)=29.192 E(ANGL)=38.048 | | E(DIHE)=17.571 E(IMPR)=4.557 E(VDW )=19.067 E(ELEC)=85.479 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=4.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2232.495 E(kin)=7494.473 temperature=500.450 | | Etotal =-9726.968 grad(E)=35.215 E(BOND)=2344.115 E(ANGL)=2088.495 | | E(DIHE)=1512.490 E(IMPR)=174.600 E(VDW )=617.443 E(ELEC)=-16517.286 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=37.850 | | 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 1750 steps ----------------------- | E(kin)+E(total)=492.488 E(kin)=48.795 temperature=3.258 | | Etotal =487.393 grad(E)=0.570 E(BOND)=75.035 E(ANGL)=48.930 | | E(DIHE)=81.290 E(IMPR)=12.559 E(VDW )=133.959 E(ELEC)=308.754 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=6.861 | | 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 607568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2564.179 E(kin)=7487.854 temperature=500.008 | | Etotal =-10052.033 grad(E)=34.721 E(BOND)=2332.095 E(ANGL)=2108.872 | | E(DIHE)=1474.825 E(IMPR)=179.064 E(VDW )=475.447 E(ELEC)=-16666.140 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=35.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.763 E(kin)=7475.984 temperature=499.215 | | Etotal =-10073.748 grad(E)=34.881 E(BOND)=2292.707 E(ANGL)=2054.163 | | E(DIHE)=1481.247 E(IMPR)=177.533 E(VDW )=496.101 E(ELEC)=-16622.026 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=33.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.023 E(kin)=34.039 temperature=2.273 | | Etotal =45.344 grad(E)=0.197 E(BOND)=35.103 E(ANGL)=30.173 | | E(DIHE)=7.693 E(IMPR)=3.999 E(VDW )=24.721 E(ELEC)=48.738 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2242.641 E(kin)=7493.960 temperature=500.416 | | Etotal =-9736.601 grad(E)=35.206 E(BOND)=2342.687 E(ANGL)=2087.541 | | E(DIHE)=1511.622 E(IMPR)=174.681 E(VDW )=614.072 E(ELEC)=-16520.195 | | E(HARM)=0.000 E(CDIH)=15.274 E(NCS )=0.000 E(NOE )=37.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=489.332 E(kin)=48.541 temperature=3.241 | | Etotal =484.002 grad(E)=0.566 E(BOND)=74.696 E(ANGL)=48.834 | | E(DIHE)=80.328 E(IMPR)=12.411 E(VDW )=133.645 E(ELEC)=305.030 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2641.513 E(kin)=7431.833 temperature=496.267 | | Etotal =-10073.345 grad(E)=34.937 E(BOND)=2285.483 E(ANGL)=2067.808 | | E(DIHE)=1466.641 E(IMPR)=192.788 E(VDW )=459.607 E(ELEC)=-16607.287 | | E(HARM)=0.000 E(CDIH)=15.474 E(NCS )=0.000 E(NOE )=46.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.767 E(kin)=7496.440 temperature=500.581 | | Etotal =-10079.207 grad(E)=34.956 E(BOND)=2299.143 E(ANGL)=2055.768 | | E(DIHE)=1475.873 E(IMPR)=184.673 E(VDW )=476.274 E(ELEC)=-16624.524 | | E(HARM)=0.000 E(CDIH)=14.851 E(NCS )=0.000 E(NOE )=38.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.190 E(kin)=45.222 temperature=3.020 | | Etotal =69.846 grad(E)=0.220 E(BOND)=44.021 E(ANGL)=34.060 | | E(DIHE)=7.972 E(IMPR)=5.683 E(VDW )=18.672 E(ELEC)=36.005 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=9.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2251.834 E(kin)=7494.027 temperature=500.420 | | Etotal =-9745.861 grad(E)=35.199 E(BOND)=2341.511 E(ANGL)=2086.683 | | E(DIHE)=1510.656 E(IMPR)=174.952 E(VDW )=610.348 E(ELEC)=-16523.015 | | E(HARM)=0.000 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=37.744 | | 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 1850 steps ----------------------- | E(kin)+E(total)=485.900 E(kin)=48.456 temperature=3.236 | | Etotal =480.776 grad(E)=0.561 E(BOND)=74.370 E(ANGL)=48.767 | | E(DIHE)=79.457 E(IMPR)=12.384 E(VDW )=133.743 E(ELEC)=301.413 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2739.630 E(kin)=7559.294 temperature=504.778 | | Etotal =-10298.924 grad(E)=34.911 E(BOND)=2272.329 E(ANGL)=2011.558 | | E(DIHE)=1470.748 E(IMPR)=159.447 E(VDW )=573.844 E(ELEC)=-16843.709 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=43.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.275 E(kin)=7504.087 temperature=501.092 | | Etotal =-10132.362 grad(E)=34.912 E(BOND)=2294.775 E(ANGL)=2035.726 | | E(DIHE)=1469.934 E(IMPR)=179.854 E(VDW )=551.016 E(ELEC)=-16716.338 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=37.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.906 E(kin)=41.130 temperature=2.747 | | Etotal =72.065 grad(E)=0.111 E(BOND)=30.188 E(ANGL)=36.125 | | E(DIHE)=8.412 E(IMPR)=13.751 E(VDW )=63.083 E(ELEC)=102.938 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=6.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2261.740 E(kin)=7494.292 temperature=500.438 | | Etotal =-9756.032 grad(E)=35.192 E(BOND)=2340.281 E(ANGL)=2085.342 | | E(DIHE)=1509.584 E(IMPR)=175.081 E(VDW )=608.786 E(ELEC)=-16528.103 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=37.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=483.286 E(kin)=48.304 temperature=3.226 | | Etotal =478.567 grad(E)=0.555 E(BOND)=73.928 E(ANGL)=49.158 | | E(DIHE)=78.687 E(IMPR)=12.446 E(VDW )=132.708 E(ELEC)=299.492 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=6.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2669.247 E(kin)=7482.581 temperature=499.656 | | Etotal =-10151.828 grad(E)=34.821 E(BOND)=2275.833 E(ANGL)=2011.213 | | E(DIHE)=1473.900 E(IMPR)=179.509 E(VDW )=397.929 E(ELEC)=-16541.706 | | E(HARM)=0.000 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=38.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.481 E(kin)=7476.428 temperature=499.245 | | Etotal =-10164.909 grad(E)=34.893 E(BOND)=2292.574 E(ANGL)=2044.991 | | E(DIHE)=1466.064 E(IMPR)=161.942 E(VDW )=497.461 E(ELEC)=-16676.942 | | E(HARM)=0.000 E(CDIH)=12.178 E(NCS )=0.000 E(NOE )=36.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.005 E(kin)=43.244 temperature=2.888 | | Etotal =56.031 grad(E)=0.205 E(BOND)=30.104 E(ANGL)=36.956 | | E(DIHE)=4.415 E(IMPR)=4.996 E(VDW )=54.069 E(ELEC)=92.690 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=5.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2272.682 E(kin)=7493.834 temperature=500.407 | | Etotal =-9766.516 grad(E)=35.184 E(BOND)=2339.057 E(ANGL)=2084.307 | | E(DIHE)=1508.468 E(IMPR)=174.744 E(VDW )=605.932 E(ELEC)=-16531.919 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=37.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=481.856 E(kin)=48.264 temperature=3.223 | | Etotal =476.877 grad(E)=0.551 E(BOND)=73.521 E(ANGL)=49.297 | | E(DIHE)=77.979 E(IMPR)=12.486 E(VDW )=132.455 E(ELEC)=296.933 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=6.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2544.876 E(kin)=7484.635 temperature=499.793 | | Etotal =-10029.511 grad(E)=35.032 E(BOND)=2304.016 E(ANGL)=2019.689 | | E(DIHE)=1470.294 E(IMPR)=170.394 E(VDW )=410.423 E(ELEC)=-16457.405 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=39.302 | | 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)=-2571.638 E(kin)=7473.127 temperature=499.025 | | Etotal =-10044.765 grad(E)=34.959 E(BOND)=2296.917 E(ANGL)=2068.820 | | E(DIHE)=1451.722 E(IMPR)=178.753 E(VDW )=460.353 E(ELEC)=-16547.761 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=32.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.316 E(kin)=39.031 temperature=2.606 | | Etotal =49.431 grad(E)=0.218 E(BOND)=31.391 E(ANGL)=28.723 | | E(DIHE)=9.613 E(IMPR)=4.285 E(VDW )=36.199 E(ELEC)=43.161 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=7.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2280.156 E(kin)=7493.316 temperature=500.373 | | Etotal =-9773.472 grad(E)=35.178 E(BOND)=2338.004 E(ANGL)=2083.920 | | E(DIHE)=1507.049 E(IMPR)=174.844 E(VDW )=602.292 E(ELEC)=-16532.315 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=37.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=478.137 E(kin)=48.163 temperature=3.216 | | Etotal =472.942 grad(E)=0.546 E(BOND)=73.062 E(ANGL)=48.948 | | E(DIHE)=77.521 E(IMPR)=12.363 E(VDW )=132.872 E(ELEC)=293.288 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=6.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5024 SELRPN: 0 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.01396 -0.01312 0.01163 ang. mom. [amu A/ps] :-101799.32426-334882.85190 -42003.86401 kin. ener. [Kcal/mol] : 0.15074 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 12433 exclusions, 4145 interactions(1-4) and 8288 GB exclusions NBONDS: found 614581 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)=-1435.651 E(kin)=7538.155 temperature=503.367 | | Etotal =-8973.806 grad(E)=34.552 E(BOND)=2261.329 E(ANGL)=2069.728 | | E(DIHE)=2450.490 E(IMPR)=238.551 E(VDW )=410.423 E(ELEC)=-16457.405 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=39.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1650.526 E(kin)=7515.991 temperature=501.887 | | Etotal =-9166.517 grad(E)=34.730 E(BOND)=2322.323 E(ANGL)=1974.678 | | E(DIHE)=2298.807 E(IMPR)=213.144 E(VDW )=490.012 E(ELEC)=-16524.452 | | E(HARM)=0.000 E(CDIH)=22.457 E(NCS )=0.000 E(NOE )=36.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1575.678 E(kin)=7514.042 temperature=501.757 | | Etotal =-9089.720 grad(E)=35.203 E(BOND)=2334.302 E(ANGL)=2083.197 | | E(DIHE)=2342.523 E(IMPR)=214.343 E(VDW )=493.903 E(ELEC)=-16603.296 | | E(HARM)=0.000 E(CDIH)=14.408 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.211 E(kin)=55.860 temperature=3.730 | | Etotal =97.325 grad(E)=0.386 E(BOND)=39.540 E(ANGL)=46.934 | | E(DIHE)=43.219 E(IMPR)=8.358 E(VDW )=42.078 E(ELEC)=59.433 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=5.243 | | 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 613133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1556.452 E(kin)=7436.806 temperature=496.599 | | Etotal =-8993.258 grad(E)=35.305 E(BOND)=2343.342 E(ANGL)=2049.125 | | E(DIHE)=2306.298 E(IMPR)=207.454 E(VDW )=475.796 E(ELEC)=-16422.638 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=34.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.940 E(kin)=7475.301 temperature=499.170 | | Etotal =-9083.241 grad(E)=35.180 E(BOND)=2331.981 E(ANGL)=2073.324 | | E(DIHE)=2300.410 E(IMPR)=206.140 E(VDW )=489.188 E(ELEC)=-16536.363 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=36.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.687 E(kin)=52.572 temperature=3.511 | | Etotal =66.891 grad(E)=0.390 E(BOND)=43.158 E(ANGL)=35.155 | | E(DIHE)=8.783 E(IMPR)=5.313 E(VDW )=23.921 E(ELEC)=54.242 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=4.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1591.809 E(kin)=7494.671 temperature=500.463 | | Etotal =-9086.481 grad(E)=35.192 E(BOND)=2333.142 E(ANGL)=2078.261 | | E(DIHE)=2321.467 E(IMPR)=210.242 E(VDW )=491.545 E(ELEC)=-16569.830 | | E(HARM)=0.000 E(CDIH)=15.155 E(NCS )=0.000 E(NOE )=33.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=73.800 E(kin)=57.596 temperature=3.846 | | Etotal =83.569 grad(E)=0.388 E(BOND)=41.405 E(ANGL)=41.758 | | E(DIHE)=37.628 E(IMPR)=8.116 E(VDW )=34.306 E(ELEC)=66.009 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=5.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1482.576 E(kin)=7412.386 temperature=494.968 | | Etotal =-8894.961 grad(E)=35.617 E(BOND)=2425.816 E(ANGL)=2101.897 | | E(DIHE)=2303.123 E(IMPR)=218.481 E(VDW )=516.894 E(ELEC)=-16517.966 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=49.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1522.664 E(kin)=7479.713 temperature=499.464 | | Etotal =-9002.377 grad(E)=35.252 E(BOND)=2340.844 E(ANGL)=2088.979 | | E(DIHE)=2293.273 E(IMPR)=213.243 E(VDW )=489.410 E(ELEC)=-16481.826 | | E(HARM)=0.000 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=36.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.329 E(kin)=38.551 temperature=2.574 | | Etotal =44.478 grad(E)=0.265 E(BOND)=43.249 E(ANGL)=38.276 | | E(DIHE)=6.220 E(IMPR)=9.652 E(VDW )=41.951 E(ELEC)=53.483 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=5.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1568.761 E(kin)=7489.685 temperature=500.130 | | Etotal =-9058.446 grad(E)=35.212 E(BOND)=2335.709 E(ANGL)=2081.833 | | E(DIHE)=2312.069 E(IMPR)=211.242 E(VDW )=490.834 E(ELEC)=-16540.495 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=34.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=69.321 E(kin)=52.504 temperature=3.506 | | Etotal =82.989 grad(E)=0.353 E(BOND)=42.185 E(ANGL)=40.943 | | E(DIHE)=33.667 E(IMPR)=8.773 E(VDW )=37.044 E(ELEC)=74.695 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1490.601 E(kin)=7468.515 temperature=498.717 | | Etotal =-8959.115 grad(E)=35.428 E(BOND)=2337.946 E(ANGL)=2113.148 | | E(DIHE)=2287.383 E(IMPR)=213.645 E(VDW )=403.104 E(ELEC)=-16359.840 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=32.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1477.274 E(kin)=7489.453 temperature=500.115 | | Etotal =-8966.727 grad(E)=35.278 E(BOND)=2349.488 E(ANGL)=2088.155 | | E(DIHE)=2292.772 E(IMPR)=219.500 E(VDW )=429.355 E(ELEC)=-16399.875 | | E(HARM)=0.000 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=38.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.577 E(kin)=30.798 temperature=2.057 | | Etotal =39.584 grad(E)=0.134 E(BOND)=35.017 E(ANGL)=28.725 | | E(DIHE)=11.146 E(IMPR)=5.471 E(VDW )=67.164 E(ELEC)=64.011 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=5.298 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1545.889 E(kin)=7489.627 temperature=500.126 | | Etotal =-9035.516 grad(E)=35.228 E(BOND)=2339.154 E(ANGL)=2083.414 | | E(DIHE)=2307.245 E(IMPR)=213.307 E(VDW )=475.464 E(ELEC)=-16505.340 | | E(HARM)=0.000 E(CDIH)=15.650 E(NCS )=0.000 E(NOE )=35.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=73.332 E(kin)=48.006 temperature=3.206 | | Etotal =84.465 grad(E)=0.314 E(BOND)=40.949 E(ANGL)=38.354 | | E(DIHE)=30.838 E(IMPR)=8.831 E(VDW )=53.531 E(ELEC)=94.427 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=5.915 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.06885 -0.05739 -0.00637 ang. mom. [amu A/ps] : -78460.14506 -61530.42913-180228.14165 kin. ener. [Kcal/mol] : 2.42404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-1879.951 E(kin)=6975.899 temperature=465.822 | | Etotal =-8855.850 grad(E)=35.003 E(BOND)=2299.400 E(ANGL)=2169.501 | | E(DIHE)=2287.383 E(IMPR)=299.103 E(VDW )=403.104 E(ELEC)=-16359.840 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=32.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2224.845 E(kin)=7152.312 temperature=477.602 | | Etotal =-9377.157 grad(E)=34.350 E(BOND)=2303.731 E(ANGL)=1986.821 | | E(DIHE)=2293.060 E(IMPR)=236.420 E(VDW )=403.628 E(ELEC)=-16652.000 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=46.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.392 E(kin)=7159.262 temperature=478.066 | | Etotal =-9158.655 grad(E)=34.655 E(BOND)=2290.178 E(ANGL)=1996.903 | | E(DIHE)=2282.628 E(IMPR)=262.739 E(VDW )=424.349 E(ELEC)=-16465.283 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=34.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.502 E(kin)=42.870 temperature=2.863 | | Etotal =131.743 grad(E)=0.207 E(BOND)=30.394 E(ANGL)=44.715 | | E(DIHE)=5.478 E(IMPR)=15.775 E(VDW )=34.496 E(ELEC)=104.633 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2289.949 E(kin)=7123.247 temperature=475.661 | | Etotal =-9413.195 grad(E)=34.220 E(BOND)=2296.385 E(ANGL)=1932.765 | | E(DIHE)=2294.494 E(IMPR)=232.164 E(VDW )=504.926 E(ELEC)=-16722.183 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=32.452 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2292.375 E(kin)=7120.224 temperature=475.459 | | Etotal =-9412.599 grad(E)=34.254 E(BOND)=2257.876 E(ANGL)=1953.271 | | E(DIHE)=2283.883 E(IMPR)=231.505 E(VDW )=448.983 E(ELEC)=-16640.551 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=39.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.669 E(kin)=37.547 temperature=2.507 | | Etotal =37.623 grad(E)=0.186 E(BOND)=31.463 E(ANGL)=23.913 | | E(DIHE)=6.950 E(IMPR)=6.732 E(VDW )=25.809 E(ELEC)=37.805 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2145.884 E(kin)=7139.743 temperature=476.762 | | Etotal =-9285.627 grad(E)=34.454 E(BOND)=2274.027 E(ANGL)=1975.087 | | E(DIHE)=2283.256 E(IMPR)=247.122 E(VDW )=436.666 E(ELEC)=-16552.917 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=37.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.017 E(kin)=44.775 temperature=2.990 | | Etotal =159.712 grad(E)=0.281 E(BOND)=34.896 E(ANGL)=41.971 | | E(DIHE)=6.289 E(IMPR)=19.773 E(VDW )=32.859 E(ELEC)=117.764 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2453.510 E(kin)=7175.722 temperature=479.165 | | Etotal =-9629.232 grad(E)=33.794 E(BOND)=2251.849 E(ANGL)=1871.412 | | E(DIHE)=2278.750 E(IMPR)=254.587 E(VDW )=587.610 E(ELEC)=-16919.499 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=35.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.370 E(kin)=7134.148 temperature=476.389 | | Etotal =-9508.517 grad(E)=34.123 E(BOND)=2260.346 E(ANGL)=1933.808 | | E(DIHE)=2287.926 E(IMPR)=244.672 E(VDW )=593.890 E(ELEC)=-16878.085 | | E(HARM)=0.000 E(CDIH)=14.845 E(NCS )=0.000 E(NOE )=34.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.164 E(kin)=28.530 temperature=1.905 | | Etotal =54.726 grad(E)=0.144 E(BOND)=31.309 E(ANGL)=28.260 | | E(DIHE)=9.727 E(IMPR)=4.399 E(VDW )=47.186 E(ELEC)=86.690 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2222.046 E(kin)=7137.878 temperature=476.638 | | Etotal =-9359.924 grad(E)=34.344 E(BOND)=2269.467 E(ANGL)=1961.327 | | E(DIHE)=2284.813 E(IMPR)=246.306 E(VDW )=489.074 E(ELEC)=-16661.306 | | E(HARM)=0.000 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=36.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.078 E(kin)=40.184 temperature=2.683 | | Etotal =170.422 grad(E)=0.290 E(BOND)=34.354 E(ANGL)=42.653 | | E(DIHE)=7.922 E(IMPR)=16.384 E(VDW )=83.398 E(ELEC)=187.742 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=5.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2483.231 E(kin)=7178.564 temperature=479.355 | | Etotal =-9661.795 grad(E)=33.505 E(BOND)=2243.927 E(ANGL)=1818.152 | | E(DIHE)=2322.717 E(IMPR)=241.597 E(VDW )=539.772 E(ELEC)=-16870.849 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=30.998 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2472.530 E(kin)=7116.750 temperature=475.227 | | Etotal =-9589.279 grad(E)=34.006 E(BOND)=2243.694 E(ANGL)=1937.366 | | E(DIHE)=2288.991 E(IMPR)=244.078 E(VDW )=571.140 E(ELEC)=-16920.742 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=32.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.440 E(kin)=39.764 temperature=2.655 | | Etotal =41.871 grad(E)=0.277 E(BOND)=37.752 E(ANGL)=37.445 | | E(DIHE)=15.538 E(IMPR)=6.950 E(VDW )=24.446 E(ELEC)=33.736 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2284.667 E(kin)=7132.596 temperature=476.285 | | Etotal =-9417.263 grad(E)=34.259 E(BOND)=2263.024 E(ANGL)=1955.337 | | E(DIHE)=2285.857 E(IMPR)=245.749 E(VDW )=509.591 E(ELEC)=-16726.165 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=35.314 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.308 E(kin)=41.111 temperature=2.745 | | Etotal =179.121 grad(E)=0.322 E(BOND)=36.959 E(ANGL)=42.692 | | E(DIHE)=10.521 E(IMPR)=14.640 E(VDW )=81.416 E(ELEC)=198.343 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=5.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.05911 -0.01902 0.07655 ang. mom. [amu A/ps] : 29674.07701 106875.68707 22453.60998 kin. ener. [Kcal/mol] : 2.91651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-2697.855 E(kin)=6855.853 temperature=457.806 | | Etotal =-9553.708 grad(E)=33.168 E(BOND)=2208.314 E(ANGL)=1865.214 | | E(DIHE)=2322.717 E(IMPR)=338.235 E(VDW )=539.772 E(ELEC)=-16870.849 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=30.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3010.363 E(kin)=6821.933 temperature=455.540 | | Etotal =-9832.296 grad(E)=33.101 E(BOND)=2160.034 E(ANGL)=1883.511 | | E(DIHE)=2281.747 E(IMPR)=273.679 E(VDW )=619.233 E(ELEC)=-17094.877 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=36.654 | | 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)=-2894.972 E(kin)=6777.770 temperature=452.591 | | Etotal =-9672.743 grad(E)=33.601 E(BOND)=2184.417 E(ANGL)=1898.469 | | E(DIHE)=2284.444 E(IMPR)=295.248 E(VDW )=563.232 E(ELEC)=-16944.932 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=36.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.365 E(kin)=55.396 temperature=3.699 | | Etotal =90.633 grad(E)=0.375 E(BOND)=37.895 E(ANGL)=43.514 | | E(DIHE)=12.162 E(IMPR)=14.498 E(VDW )=28.535 E(ELEC)=63.612 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=2.352 | | 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 612406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3257.208 E(kin)=6677.575 temperature=445.901 | | Etotal =-9934.783 grad(E)=33.497 E(BOND)=2243.521 E(ANGL)=1896.800 | | E(DIHE)=2263.716 E(IMPR)=279.769 E(VDW )=463.546 E(ELEC)=-17116.390 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=27.408 | | 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)=-3165.757 E(kin)=6767.532 temperature=451.908 | | Etotal =-9933.288 grad(E)=33.239 E(BOND)=2156.168 E(ANGL)=1864.861 | | E(DIHE)=2266.606 E(IMPR)=269.481 E(VDW )=577.644 E(ELEC)=-17111.448 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=31.698 | | 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)=73.117 E(kin)=47.049 temperature=3.142 | | Etotal =72.816 grad(E)=0.248 E(BOND)=36.385 E(ANGL)=33.885 | | E(DIHE)=7.527 E(IMPR)=13.743 E(VDW )=51.683 E(ELEC)=48.449 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3030.364 E(kin)=6772.651 temperature=452.250 | | Etotal =-9803.015 grad(E)=33.420 E(BOND)=2170.292 E(ANGL)=1881.665 | | E(DIHE)=2275.525 E(IMPR)=282.365 E(VDW )=570.438 E(ELEC)=-17028.190 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=33.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.965 E(kin)=51.646 temperature=3.449 | | Etotal =154.043 grad(E)=0.366 E(BOND)=39.742 E(ANGL)=42.464 | | E(DIHE)=13.485 E(IMPR)=19.119 E(VDW )=42.363 E(ELEC)=100.642 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=3.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3140.564 E(kin)=6768.637 temperature=451.982 | | Etotal =-9909.201 grad(E)=33.247 E(BOND)=2189.604 E(ANGL)=1897.101 | | E(DIHE)=2272.522 E(IMPR)=267.873 E(VDW )=558.633 E(ELEC)=-17153.283 | | E(HARM)=0.000 E(CDIH)=17.952 E(NCS )=0.000 E(NOE )=40.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3195.116 E(kin)=6725.785 temperature=449.120 | | Etotal =-9920.901 grad(E)=33.164 E(BOND)=2146.562 E(ANGL)=1871.446 | | E(DIHE)=2282.062 E(IMPR)=275.766 E(VDW )=516.217 E(ELEC)=-17060.747 | | E(HARM)=0.000 E(CDIH)=12.339 E(NCS )=0.000 E(NOE )=35.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.605 E(kin)=34.470 temperature=2.302 | | Etotal =53.879 grad(E)=0.156 E(BOND)=34.286 E(ANGL)=25.122 | | E(DIHE)=10.721 E(IMPR)=11.309 E(VDW )=49.793 E(ELEC)=47.822 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3085.282 E(kin)=6757.029 temperature=451.206 | | Etotal =-9842.310 grad(E)=33.335 E(BOND)=2162.382 E(ANGL)=1878.259 | | E(DIHE)=2277.704 E(IMPR)=280.165 E(VDW )=552.365 E(ELEC)=-17039.043 | | E(HARM)=0.000 E(CDIH)=11.425 E(NCS )=0.000 E(NOE )=34.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.530 E(kin)=51.598 temperature=3.446 | | Etotal =140.980 grad(E)=0.334 E(BOND)=39.623 E(ANGL)=37.891 | | E(DIHE)=13.001 E(IMPR)=17.204 E(VDW )=51.732 E(ELEC)=88.036 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=4.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3164.688 E(kin)=6690.262 temperature=446.748 | | Etotal =-9854.950 grad(E)=33.057 E(BOND)=2155.440 E(ANGL)=1910.569 | | E(DIHE)=2265.245 E(IMPR)=264.250 E(VDW )=483.179 E(ELEC)=-16968.345 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=28.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3166.832 E(kin)=6739.756 temperature=450.053 | | Etotal =-9906.587 grad(E)=33.174 E(BOND)=2146.230 E(ANGL)=1866.901 | | E(DIHE)=2276.549 E(IMPR)=264.820 E(VDW )=496.550 E(ELEC)=-16997.558 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=29.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.793 E(kin)=36.476 temperature=2.436 | | Etotal =37.265 grad(E)=0.144 E(BOND)=34.161 E(ANGL)=35.031 | | E(DIHE)=6.514 E(IMPR)=5.764 E(VDW )=18.699 E(ELEC)=50.276 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3105.669 E(kin)=6752.711 temperature=450.918 | | Etotal =-9858.380 grad(E)=33.295 E(BOND)=2158.344 E(ANGL)=1875.419 | | E(DIHE)=2277.415 E(IMPR)=276.329 E(VDW )=538.411 E(ELEC)=-17028.672 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=33.319 | | 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)=137.891 E(kin)=48.840 temperature=3.261 | | Etotal =126.603 grad(E)=0.306 E(BOND)=38.963 E(ANGL)=37.520 | | E(DIHE)=11.732 E(IMPR)=16.567 E(VDW )=51.756 E(ELEC)=82.264 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=4.929 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.03293 -0.03701 -0.04895 ang. mom. [amu A/ps] : 131425.99240 131372.62901 67648.18893 kin. ener. [Kcal/mol] : 1.45576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-3345.497 E(kin)=6385.379 temperature=426.389 | | Etotal =-9730.876 grad(E)=32.776 E(BOND)=2123.500 E(ANGL)=1960.883 | | E(DIHE)=2265.245 E(IMPR)=369.951 E(VDW )=483.179 E(ELEC)=-16968.345 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=28.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3840.416 E(kin)=6423.459 temperature=428.932 | | Etotal =-10263.874 grad(E)=32.272 E(BOND)=2083.537 E(ANGL)=1793.633 | | E(DIHE)=2277.933 E(IMPR)=312.598 E(VDW )=406.608 E(ELEC)=-17187.684 | | E(HARM)=0.000 E(CDIH)=14.435 E(NCS )=0.000 E(NOE )=35.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.143 E(kin)=6426.963 temperature=429.166 | | Etotal =-10046.106 grad(E)=32.536 E(BOND)=2100.468 E(ANGL)=1814.996 | | E(DIHE)=2287.623 E(IMPR)=307.620 E(VDW )=456.812 E(ELEC)=-17057.700 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=34.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.027 E(kin)=37.031 temperature=2.473 | | Etotal =135.572 grad(E)=0.249 E(BOND)=47.685 E(ANGL)=35.881 | | E(DIHE)=8.355 E(IMPR)=19.570 E(VDW )=26.010 E(ELEC)=92.829 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3843.318 E(kin)=6374.240 temperature=425.645 | | Etotal =-10217.558 grad(E)=32.335 E(BOND)=2087.495 E(ANGL)=1755.850 | | E(DIHE)=2285.109 E(IMPR)=279.729 E(VDW )=613.451 E(ELEC)=-17299.091 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=52.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3842.311 E(kin)=6363.124 temperature=424.903 | | Etotal =-10205.435 grad(E)=32.294 E(BOND)=2071.593 E(ANGL)=1785.017 | | E(DIHE)=2284.949 E(IMPR)=293.109 E(VDW )=491.101 E(ELEC)=-17181.017 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=37.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.529 E(kin)=25.882 temperature=1.728 | | Etotal =29.242 grad(E)=0.140 E(BOND)=37.378 E(ANGL)=29.790 | | E(DIHE)=10.410 E(IMPR)=9.124 E(VDW )=63.791 E(ELEC)=41.701 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=6.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3730.727 E(kin)=6395.043 temperature=427.035 | | Etotal =-10125.770 grad(E)=32.415 E(BOND)=2086.031 E(ANGL)=1800.006 | | E(DIHE)=2286.286 E(IMPR)=300.364 E(VDW )=473.956 E(ELEC)=-17119.358 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=35.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.580 E(kin)=45.160 temperature=3.016 | | Etotal =126.348 grad(E)=0.235 E(BOND)=45.210 E(ANGL)=36.223 | | E(DIHE)=9.533 E(IMPR)=16.905 E(VDW )=51.641 E(ELEC)=94.763 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3995.957 E(kin)=6347.607 temperature=423.867 | | Etotal =-10343.563 grad(E)=31.963 E(BOND)=2095.209 E(ANGL)=1772.912 | | E(DIHE)=2285.852 E(IMPR)=305.561 E(VDW )=676.157 E(ELEC)=-17521.617 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=32.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3933.534 E(kin)=6382.548 temperature=426.200 | | Etotal =-10316.082 grad(E)=32.159 E(BOND)=2056.651 E(ANGL)=1759.722 | | E(DIHE)=2281.447 E(IMPR)=285.133 E(VDW )=636.360 E(ELEC)=-17382.469 | | E(HARM)=0.000 E(CDIH)=10.018 E(NCS )=0.000 E(NOE )=37.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.640 E(kin)=24.680 temperature=1.648 | | Etotal =36.321 grad(E)=0.131 E(BOND)=42.432 E(ANGL)=20.652 | | E(DIHE)=4.917 E(IMPR)=10.776 E(VDW )=29.100 E(ELEC)=73.615 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=6.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3798.329 E(kin)=6390.878 temperature=426.756 | | Etotal =-10189.208 grad(E)=32.329 E(BOND)=2076.237 E(ANGL)=1786.578 | | E(DIHE)=2284.673 E(IMPR)=295.287 E(VDW )=528.091 E(ELEC)=-17207.062 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=36.235 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.973 E(kin)=39.967 temperature=2.669 | | Etotal =138.314 grad(E)=0.239 E(BOND)=46.418 E(ANGL)=37.115 | | E(DIHE)=8.593 E(IMPR)=16.756 E(VDW )=89.001 E(ELEC)=152.239 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4021.032 E(kin)=6402.445 temperature=427.529 | | Etotal =-10423.476 grad(E)=31.860 E(BOND)=2088.483 E(ANGL)=1684.205 | | E(DIHE)=2284.552 E(IMPR)=287.688 E(VDW )=633.795 E(ELEC)=-17443.849 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=27.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3993.664 E(kin)=6368.745 temperature=425.278 | | Etotal =-10362.409 grad(E)=32.082 E(BOND)=2043.374 E(ANGL)=1755.507 | | E(DIHE)=2276.093 E(IMPR)=297.571 E(VDW )=648.537 E(ELEC)=-17430.232 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=34.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.587 E(kin)=31.174 temperature=2.082 | | Etotal =35.716 grad(E)=0.147 E(BOND)=31.498 E(ANGL)=32.751 | | E(DIHE)=10.427 E(IMPR)=6.253 E(VDW )=20.783 E(ELEC)=29.529 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.815 | | 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)=-3847.163 E(kin)=6385.345 temperature=426.387 | | Etotal =-10232.508 grad(E)=32.268 E(BOND)=2068.021 E(ANGL)=1778.810 | | E(DIHE)=2282.528 E(IMPR)=295.858 E(VDW )=558.203 E(ELEC)=-17262.854 | | E(HARM)=0.000 E(CDIH)=11.007 E(NCS )=0.000 E(NOE )=35.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.142 E(kin)=39.151 temperature=2.614 | | Etotal =142.449 grad(E)=0.245 E(BOND)=45.459 E(ANGL)=38.501 | | E(DIHE)=9.817 E(IMPR)=14.877 E(VDW )=93.643 E(ELEC)=164.131 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=5.419 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.01529 -0.01957 -0.03224 ang. mom. [amu A/ps] :-133845.76187 294951.31223-107196.12796 kin. ener. [Kcal/mol] : 0.49730 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-4202.047 E(kin)=6090.233 temperature=406.681 | | Etotal =-10292.280 grad(E)=31.664 E(BOND)=2057.237 E(ANGL)=1731.573 | | E(DIHE)=2284.552 E(IMPR)=402.763 E(VDW )=633.795 E(ELEC)=-17443.849 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=27.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4715.162 E(kin)=5991.442 temperature=400.084 | | Etotal =-10706.604 grad(E)=31.074 E(BOND)=1982.835 E(ANGL)=1682.814 | | E(DIHE)=2275.324 E(IMPR)=296.379 E(VDW )=635.908 E(ELEC)=-17625.209 | | E(HARM)=0.000 E(CDIH)=14.786 E(NCS )=0.000 E(NOE )=30.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4536.623 E(kin)=6051.006 temperature=404.061 | | Etotal =-10587.629 grad(E)=31.462 E(BOND)=1986.089 E(ANGL)=1701.830 | | E(DIHE)=2275.930 E(IMPR)=320.965 E(VDW )=609.390 E(ELEC)=-17530.897 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=32.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.124 E(kin)=48.962 temperature=3.269 | | Etotal =142.545 grad(E)=0.305 E(BOND)=34.017 E(ANGL)=25.398 | | E(DIHE)=7.177 E(IMPR)=26.616 E(VDW )=26.514 E(ELEC)=79.313 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=6.862 | | 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 614556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4686.939 E(kin)=5949.528 temperature=397.285 | | Etotal =-10636.468 grad(E)=31.365 E(BOND)=1986.885 E(ANGL)=1690.312 | | E(DIHE)=2263.487 E(IMPR)=287.495 E(VDW )=623.028 E(ELEC)=-17547.263 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=49.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4723.288 E(kin)=5986.109 temperature=399.728 | | Etotal =-10709.397 grad(E)=31.236 E(BOND)=1971.866 E(ANGL)=1689.266 | | E(DIHE)=2269.451 E(IMPR)=288.758 E(VDW )=658.163 E(ELEC)=-17636.566 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=36.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.755 E(kin)=35.028 temperature=2.339 | | Etotal =38.909 grad(E)=0.140 E(BOND)=35.464 E(ANGL)=30.057 | | E(DIHE)=4.486 E(IMPR)=13.312 E(VDW )=26.782 E(ELEC)=56.829 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=7.676 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4629.956 E(kin)=6018.557 temperature=401.894 | | Etotal =-10648.513 grad(E)=31.349 E(BOND)=1978.977 E(ANGL)=1695.548 | | E(DIHE)=2272.691 E(IMPR)=304.861 E(VDW )=633.777 E(ELEC)=-17583.732 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=34.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.217 E(kin)=53.526 temperature=3.574 | | Etotal =120.927 grad(E)=0.263 E(BOND)=35.468 E(ANGL)=28.526 | | E(DIHE)=6.805 E(IMPR)=26.498 E(VDW )=36.122 E(ELEC)=86.899 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4819.743 E(kin)=5970.662 temperature=398.696 | | Etotal =-10790.405 grad(E)=31.069 E(BOND)=1914.352 E(ANGL)=1715.109 | | E(DIHE)=2273.707 E(IMPR)=321.531 E(VDW )=646.792 E(ELEC)=-17706.273 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=33.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4738.577 E(kin)=6006.510 temperature=401.090 | | Etotal =-10745.088 grad(E)=31.208 E(BOND)=1968.527 E(ANGL)=1659.653 | | E(DIHE)=2270.117 E(IMPR)=293.070 E(VDW )=652.631 E(ELEC)=-17638.201 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=36.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.522 E(kin)=38.263 temperature=2.555 | | Etotal =68.107 grad(E)=0.143 E(BOND)=30.258 E(ANGL)=29.195 | | E(DIHE)=5.281 E(IMPR)=10.648 E(VDW )=22.585 E(ELEC)=60.294 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4666.163 E(kin)=6014.542 temperature=401.626 | | Etotal =-10680.705 grad(E)=31.302 E(BOND)=1975.494 E(ANGL)=1683.583 | | E(DIHE)=2271.833 E(IMPR)=300.931 E(VDW )=640.061 E(ELEC)=-17601.888 | | E(HARM)=0.000 E(CDIH)=14.274 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 150 steps ----------------------- | E(kin)+E(total)=138.601 E(kin)=49.298 temperature=3.292 | | Etotal =115.618 grad(E)=0.239 E(BOND)=34.178 E(ANGL)=33.360 | | E(DIHE)=6.453 E(IMPR)=23.169 E(VDW )=33.450 E(ELEC)=83.099 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=6.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4882.600 E(kin)=6024.667 temperature=402.302 | | Etotal =-10907.267 grad(E)=30.665 E(BOND)=1935.805 E(ANGL)=1661.029 | | E(DIHE)=2258.799 E(IMPR)=288.625 E(VDW )=677.965 E(ELEC)=-17769.320 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=32.142 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4862.766 E(kin)=5999.235 temperature=400.604 | | Etotal =-10862.001 grad(E)=31.062 E(BOND)=1960.939 E(ANGL)=1656.081 | | E(DIHE)=2268.537 E(IMPR)=294.596 E(VDW )=637.832 E(ELEC)=-17724.035 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=32.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.297 E(kin)=43.891 temperature=2.931 | | Etotal =52.057 grad(E)=0.282 E(BOND)=39.290 E(ANGL)=24.959 | | E(DIHE)=8.190 E(IMPR)=9.738 E(VDW )=13.759 E(ELEC)=31.292 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=3.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4715.314 E(kin)=6010.715 temperature=401.371 | | Etotal =-10726.029 grad(E)=31.242 E(BOND)=1971.855 E(ANGL)=1676.708 | | E(DIHE)=2271.009 E(IMPR)=299.347 E(VDW )=639.504 E(ELEC)=-17632.425 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=34.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.271 E(kin)=48.459 temperature=3.236 | | Etotal =129.869 grad(E)=0.271 E(BOND)=36.079 E(ANGL)=33.649 | | E(DIHE)=7.074 E(IMPR)=20.828 E(VDW )=29.790 E(ELEC)=90.672 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=6.250 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.06719 0.05120 0.02120 ang. mom. [amu A/ps] :-173324.91510 109236.49919 129071.91701 kin. ener. [Kcal/mol] : 2.27726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-5199.787 E(kin)=5572.174 temperature=372.087 | | Etotal =-10771.961 grad(E)=30.525 E(BOND)=1905.968 E(ANGL)=1710.721 | | E(DIHE)=2258.799 E(IMPR)=404.076 E(VDW )=677.965 E(ELEC)=-17769.320 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=32.142 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5560.461 E(kin)=5651.114 temperature=377.358 | | Etotal =-11211.575 grad(E)=29.615 E(BOND)=1856.424 E(ANGL)=1608.553 | | E(DIHE)=2281.226 E(IMPR)=316.485 E(VDW )=587.414 E(ELEC)=-17912.536 | | E(HARM)=0.000 E(CDIH)=22.149 E(NCS )=0.000 E(NOE )=28.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5431.871 E(kin)=5661.073 temperature=378.023 | | Etotal =-11092.944 grad(E)=30.221 E(BOND)=1869.319 E(ANGL)=1618.838 | | E(DIHE)=2270.604 E(IMPR)=321.904 E(VDW )=624.083 E(ELEC)=-17843.870 | | E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=33.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.088 E(kin)=58.681 temperature=3.918 | | Etotal =110.970 grad(E)=0.396 E(BOND)=40.608 E(ANGL)=35.938 | | E(DIHE)=7.593 E(IMPR)=28.513 E(VDW )=25.680 E(ELEC)=30.294 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=3.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5574.521 E(kin)=5610.263 temperature=374.630 | | Etotal =-11184.783 grad(E)=30.071 E(BOND)=1891.701 E(ANGL)=1579.257 | | E(DIHE)=2264.673 E(IMPR)=311.146 E(VDW )=723.111 E(ELEC)=-18004.930 | | E(HARM)=0.000 E(CDIH)=11.462 E(NCS )=0.000 E(NOE )=38.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5574.447 E(kin)=5617.935 temperature=375.142 | | Etotal =-11192.382 grad(E)=29.988 E(BOND)=1850.401 E(ANGL)=1609.337 | | E(DIHE)=2265.813 E(IMPR)=299.937 E(VDW )=678.241 E(ELEC)=-17944.138 | | E(HARM)=0.000 E(CDIH)=12.075 E(NCS )=0.000 E(NOE )=35.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.277 E(kin)=37.250 temperature=2.487 | | Etotal =38.226 grad(E)=0.251 E(BOND)=29.952 E(ANGL)=26.870 | | E(DIHE)=10.858 E(IMPR)=15.391 E(VDW )=35.776 E(ELEC)=32.242 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=5.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5503.159 E(kin)=5639.504 temperature=376.583 | | Etotal =-11142.663 grad(E)=30.105 E(BOND)=1859.860 E(ANGL)=1614.087 | | E(DIHE)=2268.208 E(IMPR)=310.921 E(VDW )=651.162 E(ELEC)=-17894.004 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=34.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.092 E(kin)=53.672 temperature=3.584 | | Etotal =96.746 grad(E)=0.351 E(BOND)=36.913 E(ANGL)=32.083 | | E(DIHE)=9.670 E(IMPR)=25.408 E(VDW )=41.267 E(ELEC)=59.094 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=5.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5759.989 E(kin)=5622.729 temperature=375.463 | | Etotal =-11382.718 grad(E)=29.570 E(BOND)=1831.845 E(ANGL)=1564.096 | | E(DIHE)=2268.553 E(IMPR)=313.516 E(VDW )=778.353 E(ELEC)=-18189.773 | | E(HARM)=0.000 E(CDIH)=17.739 E(NCS )=0.000 E(NOE )=32.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5655.186 E(kin)=5638.227 temperature=376.497 | | Etotal =-11293.413 grad(E)=29.863 E(BOND)=1852.391 E(ANGL)=1580.895 | | E(DIHE)=2273.425 E(IMPR)=311.630 E(VDW )=756.465 E(ELEC)=-18113.905 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=34.916 | | 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)=49.686 E(kin)=35.960 temperature=2.401 | | Etotal =62.511 grad(E)=0.194 E(BOND)=30.287 E(ANGL)=26.966 | | E(DIHE)=6.817 E(IMPR)=6.250 E(VDW )=41.506 E(ELEC)=70.365 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=6.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5553.835 E(kin)=5639.078 temperature=376.554 | | Etotal =-11192.913 grad(E)=30.024 E(BOND)=1857.370 E(ANGL)=1603.023 | | E(DIHE)=2269.947 E(IMPR)=311.157 E(VDW )=686.263 E(ELEC)=-17967.304 | | E(HARM)=0.000 E(CDIH)=11.721 E(NCS )=0.000 E(NOE )=34.910 | | 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)=120.355 E(kin)=48.496 temperature=3.238 | | Etotal =112.216 grad(E)=0.328 E(BOND)=35.022 E(ANGL)=34.255 | | E(DIHE)=9.158 E(IMPR)=21.060 E(VDW )=64.604 E(ELEC)=121.344 | | E(HARM)=0.000 E(CDIH)=3.373 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 | ------------------------------------------------------------------------------- NBONDS: found 619042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5723.464 E(kin)=5565.584 temperature=371.647 | | Etotal =-11289.049 grad(E)=29.914 E(BOND)=1870.593 E(ANGL)=1571.499 | | E(DIHE)=2282.419 E(IMPR)=307.673 E(VDW )=681.341 E(ELEC)=-18054.260 | | E(HARM)=0.000 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=40.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5797.771 E(kin)=5610.195 temperature=374.626 | | Etotal =-11407.965 grad(E)=29.677 E(BOND)=1834.355 E(ANGL)=1553.002 | | E(DIHE)=2282.394 E(IMPR)=304.588 E(VDW )=733.467 E(ELEC)=-18166.204 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=36.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.993 E(kin)=43.237 temperature=2.887 | | Etotal =63.370 grad(E)=0.189 E(BOND)=31.808 E(ANGL)=22.697 | | E(DIHE)=10.256 E(IMPR)=15.332 E(VDW )=27.283 E(ELEC)=65.815 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=5.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5614.819 E(kin)=5631.858 temperature=376.072 | | Etotal =-11246.676 grad(E)=29.937 E(BOND)=1851.616 E(ANGL)=1590.518 | | E(DIHE)=2273.059 E(IMPR)=309.515 E(VDW )=698.064 E(ELEC)=-18017.029 | | E(HARM)=0.000 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=35.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.944 E(kin)=48.864 temperature=3.263 | | Etotal =138.274 grad(E)=0.335 E(BOND)=35.667 E(ANGL)=38.445 | | E(DIHE)=10.874 E(IMPR)=19.988 E(VDW )=61.108 E(ELEC)=139.799 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.02464 -0.01172 -0.03552 ang. mom. [amu A/ps] : -97242.90588-131003.01833 291933.05268 kin. ener. [Kcal/mol] : 0.60219 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-5883.253 E(kin)=5264.896 temperature=351.568 | | Etotal =-11148.149 grad(E)=29.855 E(BOND)=1841.686 E(ANGL)=1618.236 | | E(DIHE)=2282.419 E(IMPR)=430.743 E(VDW )=681.341 E(ELEC)=-18054.260 | | E(HARM)=0.000 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=40.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6485.309 E(kin)=5265.473 temperature=351.606 | | Etotal =-11750.781 grad(E)=29.134 E(BOND)=1833.413 E(ANGL)=1459.368 | | E(DIHE)=2267.857 E(IMPR)=284.640 E(VDW )=722.963 E(ELEC)=-18379.472 | | E(HARM)=0.000 E(CDIH)=23.756 E(NCS )=0.000 E(NOE )=36.693 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6234.021 E(kin)=5315.794 temperature=354.967 | | Etotal =-11549.815 grad(E)=29.434 E(BOND)=1808.693 E(ANGL)=1521.406 | | E(DIHE)=2274.487 E(IMPR)=329.334 E(VDW )=724.442 E(ELEC)=-18259.479 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=37.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.833 E(kin)=45.181 temperature=3.017 | | Etotal =178.871 grad(E)=0.317 E(BOND)=42.193 E(ANGL)=40.013 | | E(DIHE)=9.817 E(IMPR)=30.064 E(VDW )=22.900 E(ELEC)=114.240 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=4.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6554.897 E(kin)=5208.230 temperature=347.784 | | Etotal =-11763.127 grad(E)=29.388 E(BOND)=1814.196 E(ANGL)=1468.616 | | E(DIHE)=2283.348 E(IMPR)=266.636 E(VDW )=815.817 E(ELEC)=-18458.303 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=33.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6541.648 E(kin)=5249.293 temperature=350.526 | | Etotal =-11790.940 grad(E)=29.057 E(BOND)=1784.971 E(ANGL)=1482.399 | | E(DIHE)=2273.090 E(IMPR)=299.324 E(VDW )=795.884 E(ELEC)=-18476.064 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=38.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.918 E(kin)=29.142 temperature=1.946 | | Etotal =36.985 grad(E)=0.188 E(BOND)=39.176 E(ANGL)=30.393 | | E(DIHE)=6.290 E(IMPR)=12.190 E(VDW )=41.534 E(ELEC)=59.654 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=5.078 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6387.834 E(kin)=5282.543 temperature=352.746 | | Etotal =-11670.378 grad(E)=29.245 E(BOND)=1796.832 E(ANGL)=1501.902 | | E(DIHE)=2273.788 E(IMPR)=314.329 E(VDW )=760.163 E(ELEC)=-18367.771 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=37.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.513 E(kin)=50.506 temperature=3.373 | | Etotal =176.683 grad(E)=0.322 E(BOND)=42.405 E(ANGL)=40.531 | | E(DIHE)=8.274 E(IMPR)=27.411 E(VDW )=48.997 E(ELEC)=141.535 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6694.440 E(kin)=5246.108 temperature=350.313 | | Etotal =-11940.548 grad(E)=28.359 E(BOND)=1745.489 E(ANGL)=1486.341 | | E(DIHE)=2259.867 E(IMPR)=288.394 E(VDW )=833.548 E(ELEC)=-18599.599 | | E(HARM)=0.000 E(CDIH)=14.347 E(NCS )=0.000 E(NOE )=31.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6605.685 E(kin)=5257.749 temperature=351.091 | | Etotal =-11863.434 grad(E)=28.927 E(BOND)=1772.881 E(ANGL)=1484.277 | | E(DIHE)=2266.026 E(IMPR)=290.277 E(VDW )=786.714 E(ELEC)=-18508.976 | | E(HARM)=0.000 E(CDIH)=12.745 E(NCS )=0.000 E(NOE )=32.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.066 E(kin)=29.591 temperature=1.976 | | Etotal =61.843 grad(E)=0.274 E(BOND)=36.982 E(ANGL)=22.799 | | E(DIHE)=6.278 E(IMPR)=8.651 E(VDW )=28.297 E(ELEC)=47.448 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=4.839 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6460.451 E(kin)=5274.279 temperature=352.194 | | Etotal =-11734.730 grad(E)=29.139 E(BOND)=1788.848 E(ANGL)=1496.027 | | E(DIHE)=2271.201 E(IMPR)=306.312 E(VDW )=769.013 E(ELEC)=-18414.840 | | E(HARM)=0.000 E(CDIH)=12.661 E(NCS )=0.000 E(NOE )=36.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.915 E(kin)=46.142 temperature=3.081 | | Etotal =174.265 grad(E)=0.341 E(BOND)=42.216 E(ANGL)=36.572 | | E(DIHE)=8.495 E(IMPR)=25.581 E(VDW )=44.989 E(ELEC)=136.147 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=5.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6695.956 E(kin)=5268.920 temperature=351.837 | | Etotal =-11964.876 grad(E)=28.546 E(BOND)=1783.305 E(ANGL)=1457.608 | | E(DIHE)=2261.247 E(IMPR)=283.800 E(VDW )=872.475 E(ELEC)=-18670.386 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=33.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6676.818 E(kin)=5242.492 temperature=350.072 | | Etotal =-11919.309 grad(E)=28.841 E(BOND)=1767.566 E(ANGL)=1479.482 | | E(DIHE)=2258.226 E(IMPR)=294.908 E(VDW )=828.791 E(ELEC)=-18595.868 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=37.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.786 E(kin)=38.259 temperature=2.555 | | Etotal =40.914 grad(E)=0.338 E(BOND)=33.250 E(ANGL)=30.869 | | E(DIHE)=11.738 E(IMPR)=11.794 E(VDW )=18.905 E(ELEC)=35.533 | | E(HARM)=0.000 E(CDIH)=3.172 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6514.543 E(kin)=5266.332 temperature=351.664 | | Etotal =-11780.875 grad(E)=29.065 E(BOND)=1783.528 E(ANGL)=1491.891 | | E(DIHE)=2267.957 E(IMPR)=303.461 E(VDW )=783.958 E(ELEC)=-18460.097 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.756 E(kin)=46.392 temperature=3.098 | | Etotal =171.997 grad(E)=0.364 E(BOND)=41.206 E(ANGL)=35.954 | | E(DIHE)=10.961 E(IMPR)=23.451 E(VDW )=47.722 E(ELEC)=142.696 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.00639 -0.04953 0.02955 ang. mom. [amu A/ps] :-161580.80015 47619.67025-108910.81969 kin. ener. [Kcal/mol] : 1.01090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-6901.153 E(kin)=4933.273 temperature=329.424 | | Etotal =-11834.426 grad(E)=28.552 E(BOND)=1757.437 E(ANGL)=1500.406 | | E(DIHE)=2261.247 E(IMPR)=397.320 E(VDW )=872.475 E(ELEC)=-18670.386 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=33.944 | | 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 627213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7317.844 E(kin)=4833.561 temperature=322.765 | | Etotal =-12151.405 grad(E)=28.125 E(BOND)=1809.838 E(ANGL)=1408.583 | | E(DIHE)=2269.744 E(IMPR)=267.522 E(VDW )=924.035 E(ELEC)=-18869.204 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=29.477 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7183.814 E(kin)=4916.397 temperature=328.297 | | Etotal =-12100.211 grad(E)=28.236 E(BOND)=1750.720 E(ANGL)=1404.659 | | E(DIHE)=2269.030 E(IMPR)=298.084 E(VDW )=840.406 E(ELEC)=-18707.620 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=35.523 | | 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)=138.415 E(kin)=47.105 temperature=3.145 | | Etotal =113.492 grad(E)=0.258 E(BOND)=33.715 E(ANGL)=33.483 | | E(DIHE)=4.620 E(IMPR)=24.599 E(VDW )=46.399 E(ELEC)=72.120 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=3.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7483.834 E(kin)=4896.951 temperature=326.998 | | Etotal =-12380.785 grad(E)=27.680 E(BOND)=1710.203 E(ANGL)=1337.885 | | E(DIHE)=2280.040 E(IMPR)=266.921 E(VDW )=895.188 E(ELEC)=-18923.163 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=40.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7403.955 E(kin)=4888.423 temperature=326.429 | | Etotal =-12292.378 grad(E)=27.965 E(BOND)=1729.374 E(ANGL)=1371.169 | | E(DIHE)=2276.443 E(IMPR)=278.232 E(VDW )=873.685 E(ELEC)=-18865.218 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=32.933 | | 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)=73.900 E(kin)=34.085 temperature=2.276 | | Etotal =78.282 grad(E)=0.263 E(BOND)=39.095 E(ANGL)=25.256 | | E(DIHE)=9.668 E(IMPR)=7.772 E(VDW )=22.259 E(ELEC)=56.342 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7293.884 E(kin)=4902.410 temperature=327.363 | | Etotal =-12196.294 grad(E)=28.101 E(BOND)=1740.047 E(ANGL)=1387.914 | | E(DIHE)=2272.737 E(IMPR)=288.158 E(VDW )=857.045 E(ELEC)=-18786.419 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=34.228 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.287 E(kin)=43.428 temperature=2.900 | | Etotal =136.881 grad(E)=0.294 E(BOND)=38.032 E(ANGL)=34.057 | | E(DIHE)=8.435 E(IMPR)=20.767 E(VDW )=40.013 E(ELEC)=101.967 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7479.166 E(kin)=4908.839 temperature=327.792 | | Etotal =-12388.005 grad(E)=27.831 E(BOND)=1741.552 E(ANGL)=1351.702 | | E(DIHE)=2254.079 E(IMPR)=271.752 E(VDW )=923.351 E(ELEC)=-18968.924 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=26.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7449.190 E(kin)=4866.910 temperature=324.992 | | Etotal =-12316.100 grad(E)=27.928 E(BOND)=1726.360 E(ANGL)=1361.312 | | E(DIHE)=2268.882 E(IMPR)=264.098 E(VDW )=924.134 E(ELEC)=-18908.579 | | E(HARM)=0.000 E(CDIH)=12.540 E(NCS )=0.000 E(NOE )=35.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.931 E(kin)=30.633 temperature=2.046 | | Etotal =37.505 grad(E)=0.218 E(BOND)=23.506 E(ANGL)=30.759 | | E(DIHE)=9.226 E(IMPR)=10.590 E(VDW )=21.118 E(ELEC)=41.645 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=4.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7345.653 E(kin)=4890.577 temperature=326.572 | | Etotal =-12236.229 grad(E)=28.043 E(BOND)=1735.485 E(ANGL)=1379.047 | | E(DIHE)=2271.452 E(IMPR)=280.138 E(VDW )=879.408 E(ELEC)=-18827.139 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=34.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.820 E(kin)=43.014 temperature=2.872 | | Etotal =127.080 grad(E)=0.283 E(BOND)=34.498 E(ANGL)=35.297 | | E(DIHE)=8.894 E(IMPR)=21.297 E(VDW )=47.077 E(ELEC)=104.047 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7580.013 E(kin)=4881.207 temperature=325.947 | | Etotal =-12461.221 grad(E)=27.742 E(BOND)=1704.317 E(ANGL)=1330.144 | | E(DIHE)=2279.439 E(IMPR)=276.020 E(VDW )=1024.799 E(ELEC)=-19136.433 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=46.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7555.157 E(kin)=4879.342 temperature=325.822 | | Etotal =-12434.500 grad(E)=27.748 E(BOND)=1713.316 E(ANGL)=1357.576 | | E(DIHE)=2260.054 E(IMPR)=276.765 E(VDW )=905.872 E(ELEC)=-18995.549 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=37.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.648 E(kin)=40.674 temperature=2.716 | | Etotal =38.576 grad(E)=0.300 E(BOND)=27.153 E(ANGL)=31.684 | | E(DIHE)=13.204 E(IMPR)=7.545 E(VDW )=50.444 E(ELEC)=66.175 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7398.029 E(kin)=4887.768 temperature=326.385 | | Etotal =-12285.797 grad(E)=27.969 E(BOND)=1729.942 E(ANGL)=1373.679 | | E(DIHE)=2268.602 E(IMPR)=279.295 E(VDW )=886.024 E(ELEC)=-18869.242 | | E(HARM)=0.000 E(CDIH)=10.639 E(NCS )=0.000 E(NOE )=35.263 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.384 E(kin)=42.719 temperature=2.853 | | Etotal =140.907 grad(E)=0.314 E(BOND)=34.191 E(ANGL)=35.663 | | E(DIHE)=11.282 E(IMPR)=18.882 E(VDW )=49.291 E(ELEC)=120.549 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=4.874 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.00047 -0.00043 0.03492 ang. mom. [amu A/ps] : 204991.89415 -12015.18015 75855.43945 kin. ener. [Kcal/mol] : 0.36628 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-7845.358 E(kin)=4492.514 temperature=299.991 | | Etotal =-12337.872 grad(E)=27.819 E(BOND)=1679.461 E(ANGL)=1370.959 | | E(DIHE)=2279.439 E(IMPR)=383.410 E(VDW )=1024.799 E(ELEC)=-19136.433 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=46.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8260.464 E(kin)=4485.292 temperature=299.509 | | Etotal =-12745.756 grad(E)=26.863 E(BOND)=1647.133 E(ANGL)=1281.771 | | E(DIHE)=2280.184 E(IMPR)=234.203 E(VDW )=898.696 E(ELEC)=-19135.800 | | E(HARM)=0.000 E(CDIH)=16.382 E(NCS )=0.000 E(NOE )=31.675 | | 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)=-8121.224 E(kin)=4543.251 temperature=303.380 | | Etotal =-12664.475 grad(E)=26.959 E(BOND)=1645.621 E(ANGL)=1309.230 | | E(DIHE)=2273.170 E(IMPR)=273.281 E(VDW )=907.436 E(ELEC)=-19123.444 | | E(HARM)=0.000 E(CDIH)=13.100 E(NCS )=0.000 E(NOE )=37.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.648 E(kin)=45.901 temperature=3.065 | | Etotal =123.091 grad(E)=0.381 E(BOND)=34.551 E(ANGL)=33.784 | | E(DIHE)=5.149 E(IMPR)=26.945 E(VDW )=62.285 E(ELEC)=33.440 | | E(HARM)=0.000 E(CDIH)=1.944 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 | ------------------------------------------------------------------------------- NBONDS: found 630576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8379.496 E(kin)=4569.785 temperature=305.151 | | Etotal =-12949.281 grad(E)=26.044 E(BOND)=1626.966 E(ANGL)=1236.713 | | E(DIHE)=2284.870 E(IMPR)=253.493 E(VDW )=941.250 E(ELEC)=-19342.821 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=44.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8304.357 E(kin)=4507.876 temperature=301.017 | | Etotal =-12812.233 grad(E)=26.710 E(BOND)=1629.721 E(ANGL)=1283.412 | | E(DIHE)=2276.076 E(IMPR)=248.283 E(VDW )=907.808 E(ELEC)=-19205.265 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=36.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.668 E(kin)=29.145 temperature=1.946 | | Etotal =52.172 grad(E)=0.332 E(BOND)=24.317 E(ANGL)=31.729 | | E(DIHE)=4.356 E(IMPR)=11.158 E(VDW )=40.428 E(ELEC)=87.925 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=7.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8212.790 E(kin)=4525.564 temperature=302.198 | | Etotal =-12738.354 grad(E)=26.834 E(BOND)=1637.671 E(ANGL)=1296.321 | | E(DIHE)=2274.623 E(IMPR)=260.782 E(VDW )=907.622 E(ELEC)=-19164.355 | | E(HARM)=0.000 E(CDIH)=12.371 E(NCS )=0.000 E(NOE )=36.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.061 E(kin)=42.321 temperature=2.826 | | Etotal =119.978 grad(E)=0.379 E(BOND)=30.915 E(ANGL)=35.224 | | E(DIHE)=4.985 E(IMPR)=24.114 E(VDW )=52.507 E(ELEC)=78.091 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8406.801 E(kin)=4465.082 temperature=298.160 | | Etotal =-12871.883 grad(E)=26.793 E(BOND)=1678.083 E(ANGL)=1279.496 | | E(DIHE)=2287.719 E(IMPR)=244.660 E(VDW )=1037.600 E(ELEC)=-19442.526 | | E(HARM)=0.000 E(CDIH)=13.282 E(NCS )=0.000 E(NOE )=29.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8401.484 E(kin)=4494.858 temperature=300.148 | | Etotal =-12896.342 grad(E)=26.559 E(BOND)=1622.808 E(ANGL)=1281.965 | | E(DIHE)=2267.720 E(IMPR)=251.846 E(VDW )=977.075 E(ELEC)=-19341.808 | | E(HARM)=0.000 E(CDIH)=10.407 E(NCS )=0.000 E(NOE )=33.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.357 E(kin)=34.270 temperature=2.288 | | Etotal =36.766 grad(E)=0.322 E(BOND)=33.420 E(ANGL)=31.906 | | E(DIHE)=10.220 E(IMPR)=8.850 E(VDW )=24.567 E(ELEC)=38.395 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=4.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8275.688 E(kin)=4515.328 temperature=301.515 | | Etotal =-12791.017 grad(E)=26.743 E(BOND)=1632.716 E(ANGL)=1291.535 | | E(DIHE)=2272.322 E(IMPR)=257.804 E(VDW )=930.773 E(ELEC)=-19223.506 | | E(HARM)=0.000 E(CDIH)=11.716 E(NCS )=0.000 E(NOE )=35.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.545 E(kin)=42.368 temperature=2.829 | | Etotal =124.875 grad(E)=0.383 E(BOND)=32.535 E(ANGL)=34.818 | | E(DIHE)=7.872 E(IMPR)=20.773 E(VDW )=55.777 E(ELEC)=107.492 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=5.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8492.810 E(kin)=4505.273 temperature=300.843 | | Etotal =-12998.083 grad(E)=26.711 E(BOND)=1660.871 E(ANGL)=1266.958 | | E(DIHE)=2262.689 E(IMPR)=236.637 E(VDW )=1002.733 E(ELEC)=-19465.093 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=27.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8450.035 E(kin)=4504.597 temperature=300.798 | | Etotal =-12954.632 grad(E)=26.458 E(BOND)=1611.904 E(ANGL)=1256.929 | | E(DIHE)=2270.620 E(IMPR)=252.538 E(VDW )=973.687 E(ELEC)=-19360.543 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=30.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.954 E(kin)=23.860 temperature=1.593 | | Etotal =37.233 grad(E)=0.277 E(BOND)=24.725 E(ANGL)=30.457 | | E(DIHE)=7.662 E(IMPR)=7.067 E(VDW )=30.656 E(ELEC)=38.670 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8319.275 E(kin)=4512.646 temperature=301.336 | | Etotal =-12831.921 grad(E)=26.671 E(BOND)=1627.513 E(ANGL)=1282.884 | | E(DIHE)=2271.896 E(IMPR)=256.487 E(VDW )=941.502 E(ELEC)=-19257.765 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=34.383 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.849 E(kin)=38.861 temperature=2.595 | | Etotal =130.619 grad(E)=0.380 E(BOND)=32.062 E(ANGL)=36.955 | | E(DIHE)=7.855 E(IMPR)=18.475 E(VDW )=53.977 E(ELEC)=112.075 | | E(HARM)=0.000 E(CDIH)=3.576 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.05365 -0.00365 0.01074 ang. mom. [amu A/ps] :-298233.90452 -30302.53121-194498.52421 kin. ener. [Kcal/mol] : 0.90282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-8761.352 E(kin)=4146.421 temperature=276.881 | | Etotal =-12907.773 grad(E)=26.843 E(BOND)=1636.225 E(ANGL)=1307.373 | | E(DIHE)=2262.689 E(IMPR)=311.179 E(VDW )=1002.733 E(ELEC)=-19465.093 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=27.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9158.620 E(kin)=4143.823 temperature=276.707 | | Etotal =-13302.442 grad(E)=25.843 E(BOND)=1580.184 E(ANGL)=1192.206 | | E(DIHE)=2277.431 E(IMPR)=251.163 E(VDW )=1016.341 E(ELEC)=-19663.609 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=33.882 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9049.269 E(kin)=4166.510 temperature=278.222 | | Etotal =-13215.779 grad(E)=26.025 E(BOND)=1549.074 E(ANGL)=1211.938 | | E(DIHE)=2268.701 E(IMPR)=254.136 E(VDW )=972.348 E(ELEC)=-19512.993 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=32.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.511 E(kin)=49.700 temperature=3.319 | | Etotal =86.711 grad(E)=0.259 E(BOND)=27.584 E(ANGL)=35.148 | | E(DIHE)=7.543 E(IMPR)=13.995 E(VDW )=39.984 E(ELEC)=76.223 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9301.228 E(kin)=4164.893 temperature=278.114 | | Etotal =-13466.121 grad(E)=25.365 E(BOND)=1542.526 E(ANGL)=1165.323 | | E(DIHE)=2241.219 E(IMPR)=259.298 E(VDW )=1059.636 E(ELEC)=-19777.942 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=34.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9224.908 E(kin)=4135.857 temperature=276.175 | | Etotal =-13360.765 grad(E)=25.791 E(BOND)=1539.368 E(ANGL)=1193.945 | | E(DIHE)=2260.292 E(IMPR)=238.752 E(VDW )=1040.680 E(ELEC)=-19679.319 | | E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=36.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.333 E(kin)=25.807 temperature=1.723 | | Etotal =42.776 grad(E)=0.224 E(BOND)=31.475 E(ANGL)=18.336 | | E(DIHE)=10.787 E(IMPR)=12.488 E(VDW )=46.122 E(ELEC)=65.830 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=2.588 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9137.089 E(kin)=4151.184 temperature=277.199 | | Etotal =-13288.272 grad(E)=25.908 E(BOND)=1544.221 E(ANGL)=1202.942 | | E(DIHE)=2264.496 E(IMPR)=246.444 E(VDW )=1006.514 E(ELEC)=-19596.156 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=34.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.749 E(kin)=42.461 temperature=2.835 | | Etotal =99.647 grad(E)=0.269 E(BOND)=29.989 E(ANGL)=29.441 | | E(DIHE)=10.213 E(IMPR)=15.332 E(VDW )=55.048 E(ELEC)=109.489 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9398.645 E(kin)=4106.649 temperature=274.225 | | Etotal =-13505.294 grad(E)=25.670 E(BOND)=1540.198 E(ANGL)=1160.880 | | E(DIHE)=2261.917 E(IMPR)=231.208 E(VDW )=1078.517 E(ELEC)=-19822.941 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=32.776 | | 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)=-9345.151 E(kin)=4129.556 temperature=275.755 | | Etotal =-13474.707 grad(E)=25.663 E(BOND)=1534.820 E(ANGL)=1188.926 | | E(DIHE)=2257.179 E(IMPR)=235.017 E(VDW )=1083.067 E(ELEC)=-19816.602 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=33.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.638 E(kin)=21.652 temperature=1.446 | | Etotal =38.306 grad(E)=0.185 E(BOND)=28.814 E(ANGL)=17.968 | | E(DIHE)=7.989 E(IMPR)=13.991 E(VDW )=17.241 E(ELEC)=46.916 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9206.443 E(kin)=4143.974 temperature=276.717 | | Etotal =-13350.417 grad(E)=25.826 E(BOND)=1541.087 E(ANGL)=1198.270 | | E(DIHE)=2262.057 E(IMPR)=242.635 E(VDW )=1032.032 E(ELEC)=-19669.638 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=34.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.852 E(kin)=38.239 temperature=2.553 | | Etotal =121.790 grad(E)=0.270 E(BOND)=29.932 E(ANGL)=27.002 | | E(DIHE)=10.135 E(IMPR)=15.842 E(VDW )=58.494 E(ELEC)=139.732 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=4.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9395.670 E(kin)=4130.453 temperature=275.815 | | Etotal =-13526.123 grad(E)=25.500 E(BOND)=1495.313 E(ANGL)=1175.813 | | E(DIHE)=2272.299 E(IMPR)=233.491 E(VDW )=1108.949 E(ELEC)=-19862.797 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=38.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9394.673 E(kin)=4117.953 temperature=274.980 | | Etotal =-13512.626 grad(E)=25.573 E(BOND)=1528.521 E(ANGL)=1178.943 | | E(DIHE)=2267.501 E(IMPR)=232.058 E(VDW )=1127.062 E(ELEC)=-19891.667 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=33.491 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.228 E(kin)=19.971 temperature=1.334 | | Etotal =21.089 grad(E)=0.178 E(BOND)=26.710 E(ANGL)=26.263 | | E(DIHE)=3.735 E(IMPR)=7.879 E(VDW )=22.368 E(ELEC)=44.807 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=2.451 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9253.500 E(kin)=4137.469 temperature=276.283 | | Etotal =-13390.969 grad(E)=25.763 E(BOND)=1537.946 E(ANGL)=1193.438 | | E(DIHE)=2263.418 E(IMPR)=239.991 E(VDW )=1055.789 E(ELEC)=-19725.145 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=34.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.499 E(kin)=36.377 temperature=2.429 | | Etotal =127.158 grad(E)=0.273 E(BOND)=29.663 E(ANGL)=28.094 | | E(DIHE)=9.278 E(IMPR)=14.991 E(VDW )=66.216 E(ELEC)=156.169 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=3.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.00007 -0.00985 -0.00707 ang. mom. [amu A/ps] : 89569.22134 322953.80239 -32986.00133 kin. ener. [Kcal/mol] : 0.04410 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-9709.644 E(kin)=3735.133 temperature=249.417 | | Etotal =-13444.777 grad(E)=25.750 E(BOND)=1471.991 E(ANGL)=1214.355 | | E(DIHE)=2272.299 E(IMPR)=299.618 E(VDW )=1108.949 E(ELEC)=-19862.797 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=38.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10142.634 E(kin)=3743.780 temperature=249.994 | | Etotal =-13886.414 grad(E)=24.804 E(BOND)=1421.521 E(ANGL)=1130.846 | | E(DIHE)=2268.664 E(IMPR)=213.794 E(VDW )=1102.786 E(ELEC)=-20073.214 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=39.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9960.418 E(kin)=3796.849 temperature=253.538 | | Etotal =-13757.267 grad(E)=24.978 E(BOND)=1479.849 E(ANGL)=1133.154 | | E(DIHE)=2272.757 E(IMPR)=233.164 E(VDW )=1104.926 E(ELEC)=-20024.555 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=34.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.267 E(kin)=29.944 temperature=2.000 | | Etotal =121.737 grad(E)=0.272 E(BOND)=36.992 E(ANGL)=33.870 | | E(DIHE)=5.400 E(IMPR)=14.175 E(VDW )=22.312 E(ELEC)=73.855 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10189.699 E(kin)=3715.233 temperature=248.088 | | Etotal =-13904.933 grad(E)=24.748 E(BOND)=1491.804 E(ANGL)=1117.234 | | E(DIHE)=2256.354 E(IMPR)=232.676 E(VDW )=1167.813 E(ELEC)=-20205.410 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=29.561 | | 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)=-10188.197 E(kin)=3748.829 temperature=250.331 | | Etotal =-13937.026 grad(E)=24.605 E(BOND)=1455.609 E(ANGL)=1090.712 | | E(DIHE)=2264.246 E(IMPR)=229.417 E(VDW )=1118.805 E(ELEC)=-20139.056 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=34.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.505 E(kin)=19.827 temperature=1.324 | | Etotal =19.751 grad(E)=0.115 E(BOND)=28.123 E(ANGL)=20.775 | | E(DIHE)=7.148 E(IMPR)=9.288 E(VDW )=18.293 E(ELEC)=41.051 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=4.070 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10074.308 E(kin)=3772.839 temperature=251.935 | | Etotal =-13847.146 grad(E)=24.791 E(BOND)=1467.729 E(ANGL)=1111.933 | | E(DIHE)=2268.501 E(IMPR)=231.291 E(VDW )=1111.865 E(ELEC)=-20081.806 | | E(HARM)=0.000 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=34.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.240 E(kin)=34.948 temperature=2.334 | | Etotal =125.233 grad(E)=0.280 E(BOND)=35.022 E(ANGL)=35.209 | | E(DIHE)=7.631 E(IMPR)=12.129 E(VDW )=21.550 E(ELEC)=82.749 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10279.036 E(kin)=3742.952 temperature=249.939 | | Etotal =-14021.988 grad(E)=24.722 E(BOND)=1504.580 E(ANGL)=1061.610 | | E(DIHE)=2263.151 E(IMPR)=225.857 E(VDW )=1149.111 E(ELEC)=-20265.834 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=33.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10238.631 E(kin)=3755.732 temperature=250.792 | | Etotal =-13994.362 grad(E)=24.531 E(BOND)=1448.766 E(ANGL)=1081.460 | | E(DIHE)=2261.588 E(IMPR)=221.674 E(VDW )=1143.159 E(ELEC)=-20191.615 | | E(HARM)=0.000 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=33.903 | | 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)=35.774 E(kin)=19.281 temperature=1.287 | | Etotal =37.835 grad(E)=0.142 E(BOND)=35.565 E(ANGL)=22.814 | | E(DIHE)=6.383 E(IMPR)=8.193 E(VDW )=32.317 E(ELEC)=42.202 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10129.082 E(kin)=3767.136 temperature=251.554 | | Etotal =-13896.218 grad(E)=24.704 E(BOND)=1461.408 E(ANGL)=1101.775 | | E(DIHE)=2266.197 E(IMPR)=228.085 E(VDW )=1122.297 E(ELEC)=-20118.409 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=34.416 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.861 E(kin)=31.673 temperature=2.115 | | Etotal =125.494 grad(E)=0.272 E(BOND)=36.321 E(ANGL)=34.732 | | E(DIHE)=7.939 E(IMPR)=11.874 E(VDW )=29.586 E(ELEC)=88.534 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10364.295 E(kin)=3732.340 temperature=249.230 | | Etotal =-14096.635 grad(E)=24.408 E(BOND)=1466.542 E(ANGL)=1111.511 | | E(DIHE)=2267.701 E(IMPR)=227.899 E(VDW )=1293.531 E(ELEC)=-20501.225 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=30.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10342.449 E(kin)=3754.245 temperature=250.693 | | Etotal =-14096.694 grad(E)=24.355 E(BOND)=1442.433 E(ANGL)=1073.843 | | E(DIHE)=2267.652 E(IMPR)=218.853 E(VDW )=1214.332 E(ELEC)=-20355.895 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=34.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.777 E(kin)=23.319 temperature=1.557 | | Etotal =30.689 grad(E)=0.258 E(BOND)=27.018 E(ANGL)=22.599 | | E(DIHE)=6.596 E(IMPR)=8.714 E(VDW )=29.312 E(ELEC)=71.939 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=2.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10182.424 E(kin)=3763.913 temperature=251.339 | | Etotal =-13946.337 grad(E)=24.617 E(BOND)=1456.664 E(ANGL)=1094.792 | | E(DIHE)=2266.561 E(IMPR)=225.777 E(VDW )=1145.305 E(ELEC)=-20177.780 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.161 E(kin)=30.323 temperature=2.025 | | Etotal =139.938 grad(E)=0.308 E(BOND)=35.206 E(ANGL)=34.332 | | E(DIHE)=7.651 E(IMPR)=11.862 E(VDW )=49.594 E(ELEC)=133.219 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=3.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.00386 -0.00999 0.00143 ang. mom. [amu A/ps] : -24817.75763 -93925.90451 -42642.91785 kin. ener. [Kcal/mol] : 0.03502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-10663.182 E(kin)=3353.149 temperature=223.909 | | Etotal =-14016.330 grad(E)=24.852 E(BOND)=1446.165 E(ANGL)=1148.270 | | E(DIHE)=2267.701 E(IMPR)=291.821 E(VDW )=1293.531 E(ELEC)=-20501.225 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=30.351 | | 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 646826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11095.524 E(kin)=3363.560 temperature=224.605 | | Etotal =-14459.084 grad(E)=23.623 E(BOND)=1420.249 E(ANGL)=993.842 | | E(DIHE)=2279.395 E(IMPR)=210.086 E(VDW )=1150.250 E(ELEC)=-20554.748 | | E(HARM)=0.000 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=34.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10928.539 E(kin)=3421.989 temperature=228.506 | | Etotal =-14350.528 grad(E)=23.770 E(BOND)=1387.561 E(ANGL)=1023.563 | | E(DIHE)=2281.909 E(IMPR)=213.621 E(VDW )=1197.516 E(ELEC)=-20495.479 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=33.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.420 E(kin)=27.152 temperature=1.813 | | Etotal =110.057 grad(E)=0.256 E(BOND)=31.344 E(ANGL)=32.205 | | E(DIHE)=7.700 E(IMPR)=14.932 E(VDW )=37.513 E(ELEC)=47.086 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=2.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11170.673 E(kin)=3390.663 temperature=226.414 | | Etotal =-14561.336 grad(E)=23.478 E(BOND)=1380.073 E(ANGL)=1014.161 | | E(DIHE)=2258.828 E(IMPR)=209.372 E(VDW )=1210.235 E(ELEC)=-20675.619 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=36.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11127.094 E(kin)=3379.475 temperature=225.667 | | Etotal =-14506.569 grad(E)=23.412 E(BOND)=1369.434 E(ANGL)=997.762 | | E(DIHE)=2259.440 E(IMPR)=207.013 E(VDW )=1204.839 E(ELEC)=-20587.786 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=35.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.281 E(kin)=14.630 temperature=0.977 | | Etotal =27.820 grad(E)=0.122 E(BOND)=29.855 E(ANGL)=20.925 | | E(DIHE)=6.886 E(IMPR)=7.867 E(VDW )=32.342 E(ELEC)=61.651 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=2.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11027.817 E(kin)=3400.732 temperature=227.087 | | Etotal =-14428.549 grad(E)=23.591 E(BOND)=1378.497 E(ANGL)=1010.663 | | E(DIHE)=2270.674 E(IMPR)=210.317 E(VDW )=1201.177 E(ELEC)=-20541.633 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=34.555 | | 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)=136.738 E(kin)=30.455 temperature=2.034 | | Etotal =111.940 grad(E)=0.269 E(BOND)=31.922 E(ANGL)=30.065 | | E(DIHE)=13.401 E(IMPR)=12.383 E(VDW )=35.214 E(ELEC)=71.688 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11203.147 E(kin)=3327.582 temperature=222.202 | | Etotal =-14530.729 grad(E)=23.659 E(BOND)=1359.486 E(ANGL)=987.329 | | E(DIHE)=2259.205 E(IMPR)=220.154 E(VDW )=1252.843 E(ELEC)=-20648.866 | | E(HARM)=0.000 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=31.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11214.182 E(kin)=3371.872 temperature=225.160 | | Etotal =-14586.054 grad(E)=23.300 E(BOND)=1363.735 E(ANGL)=992.125 | | E(DIHE)=2263.373 E(IMPR)=209.673 E(VDW )=1199.885 E(ELEC)=-20659.689 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=36.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.150 E(kin)=22.193 temperature=1.482 | | Etotal =20.078 grad(E)=0.169 E(BOND)=31.701 E(ANGL)=22.079 | | E(DIHE)=4.777 E(IMPR)=11.490 E(VDW )=18.192 E(ELEC)=38.707 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=5.356 | | 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)=-11089.939 E(kin)=3391.112 temperature=226.444 | | Etotal =-14481.051 grad(E)=23.494 E(BOND)=1373.576 E(ANGL)=1004.483 | | E(DIHE)=2268.241 E(IMPR)=210.102 E(VDW )=1200.746 E(ELEC)=-20580.985 | | E(HARM)=0.000 E(CDIH)=7.485 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 150 steps ----------------------- | E(kin)+E(total)=142.213 E(kin)=31.106 temperature=2.077 | | Etotal =118.325 grad(E)=0.277 E(BOND)=32.600 E(ANGL)=29.008 | | E(DIHE)=11.797 E(IMPR)=12.097 E(VDW )=30.616 E(ELEC)=83.802 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11316.481 E(kin)=3406.890 temperature=227.498 | | Etotal =-14723.371 grad(E)=23.176 E(BOND)=1323.136 E(ANGL)=982.253 | | E(DIHE)=2274.186 E(IMPR)=200.106 E(VDW )=1273.572 E(ELEC)=-20814.395 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=32.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11253.846 E(kin)=3385.116 temperature=226.044 | | Etotal =-14638.962 grad(E)=23.242 E(BOND)=1364.939 E(ANGL)=995.308 | | E(DIHE)=2260.761 E(IMPR)=211.134 E(VDW )=1283.192 E(ELEC)=-20792.749 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=31.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.793 E(kin)=20.917 temperature=1.397 | | Etotal =44.893 grad(E)=0.139 E(BOND)=28.364 E(ANGL)=20.960 | | E(DIHE)=4.678 E(IMPR)=7.953 E(VDW )=19.581 E(ELEC)=74.740 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=1.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11130.916 E(kin)=3389.613 temperature=226.344 | | Etotal =-14520.529 grad(E)=23.431 E(BOND)=1371.417 E(ANGL)=1002.189 | | E(DIHE)=2266.371 E(IMPR)=210.360 E(VDW )=1221.358 E(ELEC)=-20633.926 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=34.364 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.464 E(kin)=29.014 temperature=1.937 | | Etotal =125.220 grad(E)=0.272 E(BOND)=31.815 E(ANGL)=27.508 | | E(DIHE)=10.970 E(IMPR)=11.214 E(VDW )=45.534 E(ELEC)=122.767 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.00161 0.03256 -0.01393 ang. mom. [amu A/ps] : 52303.68876 -30233.47959-103009.72840 kin. ener. [Kcal/mol] : 0.37726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-11794.528 E(kin)=2898.746 temperature=193.566 | | Etotal =-14693.274 grad(E)=23.283 E(BOND)=1303.885 E(ANGL)=1016.782 | | E(DIHE)=2274.186 E(IMPR)=214.926 E(VDW )=1273.572 E(ELEC)=-20814.395 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=32.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12022.118 E(kin)=2997.784 temperature=200.180 | | Etotal =-15019.902 grad(E)=22.309 E(BOND)=1278.423 E(ANGL)=935.355 | | E(DIHE)=2258.980 E(IMPR)=211.423 E(VDW )=1298.336 E(ELEC)=-21038.832 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=29.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11923.516 E(kin)=3024.587 temperature=201.969 | | Etotal =-14948.103 grad(E)=22.442 E(BOND)=1293.542 E(ANGL)=934.250 | | E(DIHE)=2266.609 E(IMPR)=198.732 E(VDW )=1277.031 E(ELEC)=-20955.584 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=30.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.921 E(kin)=26.833 temperature=1.792 | | Etotal =78.491 grad(E)=0.307 E(BOND)=27.164 E(ANGL)=31.425 | | E(DIHE)=3.976 E(IMPR)=9.138 E(VDW )=14.161 E(ELEC)=69.422 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=2.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12121.124 E(kin)=3030.048 temperature=202.334 | | Etotal =-15151.172 grad(E)=21.717 E(BOND)=1284.031 E(ANGL)=929.853 | | E(DIHE)=2259.306 E(IMPR)=187.792 E(VDW )=1358.851 E(ELEC)=-21206.286 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=28.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12073.730 E(kin)=3007.276 temperature=200.813 | | Etotal =-15081.006 grad(E)=22.169 E(BOND)=1281.696 E(ANGL)=915.457 | | E(DIHE)=2258.594 E(IMPR)=199.652 E(VDW )=1305.331 E(ELEC)=-21081.744 | | E(HARM)=0.000 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=31.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.602 E(kin)=23.122 temperature=1.544 | | Etotal =35.219 grad(E)=0.360 E(BOND)=16.055 E(ANGL)=25.612 | | E(DIHE)=4.424 E(IMPR)=8.286 E(VDW )=34.547 E(ELEC)=63.609 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11998.623 E(kin)=3015.932 temperature=201.391 | | Etotal =-15014.555 grad(E)=22.306 E(BOND)=1287.619 E(ANGL)=924.853 | | E(DIHE)=2262.602 E(IMPR)=199.192 E(VDW )=1291.181 E(ELEC)=-21018.664 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=30.876 | | 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 100 steps ----------------------- | E(kin)+E(total)=96.988 E(kin)=26.500 temperature=1.770 | | Etotal =90.091 grad(E)=0.362 E(BOND)=23.085 E(ANGL)=30.167 | | E(DIHE)=5.810 E(IMPR)=8.735 E(VDW )=29.954 E(ELEC)=91.716 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12203.107 E(kin)=3002.663 temperature=200.505 | | Etotal =-15205.769 grad(E)=21.694 E(BOND)=1297.070 E(ANGL)=905.513 | | E(DIHE)=2272.857 E(IMPR)=189.694 E(VDW )=1321.636 E(ELEC)=-21226.853 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=27.851 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12171.776 E(kin)=3004.614 temperature=200.636 | | Etotal =-15176.390 grad(E)=22.000 E(BOND)=1269.646 E(ANGL)=910.531 | | E(DIHE)=2265.042 E(IMPR)=188.980 E(VDW )=1358.124 E(ELEC)=-21206.392 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=32.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.902 E(kin)=25.882 temperature=1.728 | | Etotal =31.588 grad(E)=0.343 E(BOND)=19.441 E(ANGL)=23.379 | | E(DIHE)=5.383 E(IMPR)=5.949 E(VDW )=14.154 E(ELEC)=21.821 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12056.341 E(kin)=3012.159 temperature=201.140 | | Etotal =-15068.500 grad(E)=22.204 E(BOND)=1281.628 E(ANGL)=920.079 | | E(DIHE)=2263.415 E(IMPR)=195.788 E(VDW )=1313.495 E(ELEC)=-21081.240 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=31.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.493 E(kin)=26.831 temperature=1.792 | | Etotal =107.534 grad(E)=0.384 E(BOND)=23.517 E(ANGL)=28.887 | | E(DIHE)=5.786 E(IMPR)=9.264 E(VDW )=40.753 E(ELEC)=116.611 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12230.497 E(kin)=2974.295 temperature=198.611 | | Etotal =-15204.792 grad(E)=21.886 E(BOND)=1271.205 E(ANGL)=892.854 | | E(DIHE)=2260.994 E(IMPR)=215.101 E(VDW )=1350.366 E(ELEC)=-21233.779 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=33.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12221.407 E(kin)=2998.312 temperature=200.215 | | Etotal =-15219.719 grad(E)=21.903 E(BOND)=1270.229 E(ANGL)=903.234 | | E(DIHE)=2267.718 E(IMPR)=197.209 E(VDW )=1331.612 E(ELEC)=-21229.440 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=33.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.982 E(kin)=19.798 temperature=1.322 | | Etotal =24.644 grad(E)=0.231 E(BOND)=22.241 E(ANGL)=21.678 | | E(DIHE)=4.775 E(IMPR)=8.395 E(VDW )=10.753 E(ELEC)=32.603 | | E(HARM)=0.000 E(CDIH)=1.278 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12097.607 E(kin)=3008.697 temperature=200.908 | | Etotal =-15106.305 grad(E)=22.128 E(BOND)=1278.778 E(ANGL)=915.868 | | E(DIHE)=2264.491 E(IMPR)=196.143 E(VDW )=1318.024 E(ELEC)=-21118.290 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=31.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.525 E(kin)=25.959 temperature=1.733 | | Etotal =114.509 grad(E)=0.375 E(BOND)=23.724 E(ANGL)=28.223 | | E(DIHE)=5.855 E(IMPR)=9.076 E(VDW )=36.552 E(ELEC)=120.758 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=3.669 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.00435 0.00339 0.00843 ang. mom. [amu A/ps] :-140570.24945 -53211.50023-180941.05424 kin. ener. [Kcal/mol] : 0.03050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-12562.040 E(kin)=2618.640 temperature=174.862 | | Etotal =-15180.680 grad(E)=21.953 E(BOND)=1254.596 E(ANGL)=925.617 | | E(DIHE)=2260.994 E(IMPR)=223.058 E(VDW )=1350.366 E(ELEC)=-21233.779 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=33.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12938.633 E(kin)=2635.093 temperature=175.961 | | Etotal =-15573.725 grad(E)=20.877 E(BOND)=1230.774 E(ANGL)=804.072 | | E(DIHE)=2270.868 E(IMPR)=174.294 E(VDW )=1313.692 E(ELEC)=-21408.049 | | E(HARM)=0.000 E(CDIH)=6.262 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12799.784 E(kin)=2667.119 temperature=178.099 | | Etotal =-15466.903 grad(E)=21.040 E(BOND)=1230.452 E(ANGL)=835.515 | | E(DIHE)=2267.575 E(IMPR)=189.207 E(VDW )=1305.089 E(ELEC)=-21334.814 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=33.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.409 E(kin)=32.446 temperature=2.167 | | Etotal =98.076 grad(E)=0.293 E(BOND)=17.861 E(ANGL)=25.802 | | E(DIHE)=4.901 E(IMPR)=10.592 E(VDW )=11.588 E(ELEC)=54.911 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=5.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13029.130 E(kin)=2630.650 temperature=175.664 | | Etotal =-15659.780 grad(E)=20.608 E(BOND)=1252.027 E(ANGL)=813.338 | | E(DIHE)=2259.524 E(IMPR)=172.689 E(VDW )=1381.741 E(ELEC)=-21575.273 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=30.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12975.816 E(kin)=2631.377 temperature=175.712 | | Etotal =-15607.194 grad(E)=20.713 E(BOND)=1211.800 E(ANGL)=817.910 | | E(DIHE)=2263.005 E(IMPR)=182.415 E(VDW )=1392.944 E(ELEC)=-21511.818 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=30.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.656 E(kin)=16.339 temperature=1.091 | | Etotal =31.379 grad(E)=0.156 E(BOND)=20.638 E(ANGL)=13.863 | | E(DIHE)=3.668 E(IMPR)=9.278 E(VDW )=40.429 E(ELEC)=50.282 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=3.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12887.800 E(kin)=2649.248 temperature=176.906 | | Etotal =-15537.048 grad(E)=20.876 E(BOND)=1221.126 E(ANGL)=826.712 | | E(DIHE)=2265.290 E(IMPR)=185.811 E(VDW )=1349.016 E(ELEC)=-21423.316 | | E(HARM)=0.000 E(CDIH)=6.244 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 100 steps ----------------------- | E(kin)+E(total)=121.569 E(kin)=31.292 temperature=2.090 | | Etotal =101.105 grad(E)=0.286 E(BOND)=21.435 E(ANGL)=22.504 | | E(DIHE)=4.895 E(IMPR)=10.520 E(VDW )=53.047 E(ELEC)=102.977 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=4.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13057.078 E(kin)=2636.356 temperature=176.045 | | Etotal =-15693.434 grad(E)=20.453 E(BOND)=1195.340 E(ANGL)=814.610 | | E(DIHE)=2250.516 E(IMPR)=181.803 E(VDW )=1443.921 E(ELEC)=-21616.664 | | E(HARM)=0.000 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=27.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13047.920 E(kin)=2623.944 temperature=175.216 | | Etotal =-15671.864 grad(E)=20.593 E(BOND)=1198.044 E(ANGL)=811.750 | | E(DIHE)=2255.306 E(IMPR)=186.410 E(VDW )=1398.782 E(ELEC)=-21562.026 | | E(HARM)=0.000 E(CDIH)=7.175 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)=6.765 E(kin)=11.901 temperature=0.795 | | Etotal =12.270 grad(E)=0.120 E(BOND)=15.782 E(ANGL)=12.979 | | E(DIHE)=5.212 E(IMPR)=9.292 E(VDW )=15.060 E(ELEC)=19.045 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=3.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12941.173 E(kin)=2640.814 temperature=176.343 | | Etotal =-15581.987 grad(E)=20.782 E(BOND)=1213.432 E(ANGL)=821.725 | | E(DIHE)=2261.962 E(IMPR)=186.011 E(VDW )=1365.605 E(ELEC)=-21469.552 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=32.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.761 E(kin)=29.022 temperature=1.938 | | Etotal =104.422 grad(E)=0.278 E(BOND)=22.533 E(ANGL)=21.060 | | E(DIHE)=6.869 E(IMPR)=10.131 E(VDW )=50.019 E(ELEC)=107.080 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=4.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13085.343 E(kin)=2600.654 temperature=173.661 | | Etotal =-15685.997 grad(E)=20.602 E(BOND)=1238.939 E(ANGL)=825.906 | | E(DIHE)=2263.186 E(IMPR)=172.535 E(VDW )=1481.117 E(ELEC)=-21701.169 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=27.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13075.496 E(kin)=2623.441 temperature=175.183 | | Etotal =-15698.937 grad(E)=20.566 E(BOND)=1204.820 E(ANGL)=820.280 | | E(DIHE)=2261.398 E(IMPR)=173.790 E(VDW )=1434.282 E(ELEC)=-21630.649 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=31.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.635 E(kin)=15.323 temperature=1.023 | | Etotal =16.484 grad(E)=0.114 E(BOND)=20.603 E(ANGL)=18.864 | | E(DIHE)=4.353 E(IMPR)=6.633 E(VDW )=16.269 E(ELEC)=26.986 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12974.754 E(kin)=2636.470 temperature=176.053 | | Etotal =-15611.224 grad(E)=20.728 E(BOND)=1211.279 E(ANGL)=821.364 | | E(DIHE)=2261.821 E(IMPR)=182.955 E(VDW )=1382.774 E(ELEC)=-21509.827 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=32.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.822 E(kin)=27.332 temperature=1.825 | | Etotal =103.973 grad(E)=0.264 E(BOND)=22.379 E(ANGL)=20.542 | | E(DIHE)=6.339 E(IMPR)=10.770 E(VDW )=53.169 E(ELEC)=116.823 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=4.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.01600 0.00379 0.00968 ang. mom. [amu A/ps] : 46727.19696 5756.82432 31262.71934 kin. ener. [Kcal/mol] : 0.10929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-13355.737 E(kin)=2303.176 temperature=153.797 | | Etotal =-15658.913 grad(E)=20.730 E(BOND)=1230.117 E(ANGL)=856.071 | | E(DIHE)=2263.186 E(IMPR)=178.276 E(VDW )=1481.117 E(ELEC)=-21701.169 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=27.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13833.972 E(kin)=2245.725 temperature=149.960 | | Etotal =-16079.697 grad(E)=19.134 E(BOND)=1139.949 E(ANGL)=726.563 | | E(DIHE)=2249.236 E(IMPR)=180.098 E(VDW )=1451.819 E(ELEC)=-21861.407 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=28.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13650.558 E(kin)=2302.906 temperature=153.779 | | Etotal =-15953.464 grad(E)=19.646 E(BOND)=1152.637 E(ANGL)=764.846 | | E(DIHE)=2259.658 E(IMPR)=173.484 E(VDW )=1444.650 E(ELEC)=-21785.137 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=29.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.936 E(kin)=28.890 temperature=1.929 | | Etotal =121.170 grad(E)=0.347 E(BOND)=24.296 E(ANGL)=37.523 | | E(DIHE)=3.796 E(IMPR)=6.283 E(VDW )=17.480 E(ELEC)=77.865 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=1.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13924.315 E(kin)=2254.221 temperature=150.528 | | Etotal =-16178.536 grad(E)=19.077 E(BOND)=1175.640 E(ANGL)=716.221 | | E(DIHE)=2258.401 E(IMPR)=150.909 E(VDW )=1495.930 E(ELEC)=-22010.962 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=29.761 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13870.743 E(kin)=2257.677 temperature=150.758 | | Etotal =-16128.420 grad(E)=19.195 E(BOND)=1131.723 E(ANGL)=736.568 | | E(DIHE)=2257.253 E(IMPR)=170.982 E(VDW )=1487.757 E(ELEC)=-21949.827 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=30.784 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.118 E(kin)=13.398 temperature=0.895 | | Etotal =31.953 grad(E)=0.154 E(BOND)=20.216 E(ANGL)=12.399 | | E(DIHE)=3.238 E(IMPR)=9.869 E(VDW )=23.529 E(ELEC)=52.672 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=3.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13760.651 E(kin)=2280.291 temperature=152.268 | | Etotal =-16040.942 grad(E)=19.420 E(BOND)=1142.180 E(ANGL)=750.707 | | E(DIHE)=2258.455 E(IMPR)=172.233 E(VDW )=1466.204 E(ELEC)=-21867.482 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=30.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.152 E(kin)=31.914 temperature=2.131 | | Etotal =124.515 grad(E)=0.351 E(BOND)=24.675 E(ANGL)=31.317 | | E(DIHE)=3.727 E(IMPR)=8.367 E(VDW )=29.902 E(ELEC)=105.827 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13937.082 E(kin)=2268.629 temperature=151.490 | | Etotal =-16205.711 grad(E)=18.996 E(BOND)=1127.872 E(ANGL)=729.873 | | E(DIHE)=2257.905 E(IMPR)=156.230 E(VDW )=1528.844 E(ELEC)=-22042.928 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=29.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13928.394 E(kin)=2248.353 temperature=150.136 | | Etotal =-16176.747 grad(E)=19.087 E(BOND)=1130.046 E(ANGL)=735.063 | | E(DIHE)=2254.008 E(IMPR)=163.308 E(VDW )=1533.308 E(ELEC)=-22028.468 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=30.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.738 E(kin)=15.319 temperature=1.023 | | Etotal =16.136 grad(E)=0.151 E(BOND)=19.711 E(ANGL)=13.275 | | E(DIHE)=2.743 E(IMPR)=7.280 E(VDW )=16.112 E(ELEC)=24.796 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=2.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13816.565 E(kin)=2269.645 temperature=151.558 | | Etotal =-16086.210 grad(E)=19.309 E(BOND)=1138.135 E(ANGL)=745.492 | | E(DIHE)=2256.973 E(IMPR)=169.258 E(VDW )=1488.572 E(ELEC)=-21921.144 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=30.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.626 E(kin)=31.367 temperature=2.095 | | Etotal =120.504 grad(E)=0.338 E(BOND)=23.836 E(ANGL)=27.694 | | E(DIHE)=4.020 E(IMPR)=9.057 E(VDW )=41.028 E(ELEC)=115.890 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13931.649 E(kin)=2250.497 temperature=150.279 | | Etotal =-16182.146 grad(E)=19.101 E(BOND)=1127.826 E(ANGL)=739.183 | | E(DIHE)=2252.352 E(IMPR)=170.853 E(VDW )=1521.822 E(ELEC)=-22031.905 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=30.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13950.604 E(kin)=2245.467 temperature=149.943 | | Etotal =-16196.071 grad(E)=19.031 E(BOND)=1126.150 E(ANGL)=730.158 | | E(DIHE)=2252.680 E(IMPR)=166.358 E(VDW )=1515.354 E(ELEC)=-22025.113 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=33.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.593 E(kin)=12.534 temperature=0.837 | | Etotal =14.777 grad(E)=0.134 E(BOND)=20.472 E(ANGL)=9.610 | | E(DIHE)=4.304 E(IMPR)=8.395 E(VDW )=15.561 E(ELEC)=25.952 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=2.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13850.075 E(kin)=2263.601 temperature=151.154 | | Etotal =-16113.675 grad(E)=19.240 E(BOND)=1135.139 E(ANGL)=741.659 | | E(DIHE)=2255.900 E(IMPR)=168.533 E(VDW )=1495.267 E(ELEC)=-21947.136 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=31.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.670 E(kin)=29.779 temperature=1.989 | | Etotal =114.928 grad(E)=0.324 E(BOND)=23.618 E(ANGL)=25.346 | | E(DIHE)=4.496 E(IMPR)=8.984 E(VDW )=38.177 E(ELEC)=110.761 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=2.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.00581 -0.00848 -0.00370 ang. mom. [amu A/ps] : 66888.53899 1420.18853-118515.90899 kin. ener. [Kcal/mol] : 0.03583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-14275.187 E(kin)=1875.055 temperature=125.208 | | Etotal =-16150.242 grad(E)=19.265 E(BOND)=1127.826 E(ANGL)=766.668 | | E(DIHE)=2252.352 E(IMPR)=175.272 E(VDW )=1521.822 E(ELEC)=-22031.905 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=30.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14689.293 E(kin)=1880.948 temperature=125.602 | | Etotal =-16570.241 grad(E)=17.973 E(BOND)=1049.408 E(ANGL)=647.831 | | E(DIHE)=2255.875 E(IMPR)=154.338 E(VDW )=1508.133 E(ELEC)=-22221.855 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=30.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14533.265 E(kin)=1922.732 temperature=128.392 | | Etotal =-16455.996 grad(E)=18.041 E(BOND)=1059.281 E(ANGL)=677.156 | | E(DIHE)=2252.056 E(IMPR)=158.006 E(VDW )=1503.253 E(ELEC)=-22142.293 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=31.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.967 E(kin)=32.168 temperature=2.148 | | Etotal =110.326 grad(E)=0.442 E(BOND)=31.002 E(ANGL)=31.132 | | E(DIHE)=2.741 E(IMPR)=6.581 E(VDW )=9.897 E(ELEC)=69.793 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=3.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14737.238 E(kin)=1855.952 temperature=123.933 | | Etotal =-16593.190 grad(E)=17.646 E(BOND)=1070.399 E(ANGL)=619.280 | | E(DIHE)=2262.032 E(IMPR)=145.936 E(VDW )=1546.440 E(ELEC)=-22274.333 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=31.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14732.243 E(kin)=1876.826 temperature=125.327 | | Etotal =-16609.069 grad(E)=17.600 E(BOND)=1045.853 E(ANGL)=650.742 | | E(DIHE)=2256.247 E(IMPR)=148.673 E(VDW )=1552.035 E(ELEC)=-22297.011 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=30.276 | | 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)=15.363 E(kin)=19.410 temperature=1.296 | | Etotal =20.629 grad(E)=0.280 E(BOND)=28.493 E(ANGL)=17.701 | | E(DIHE)=5.432 E(IMPR)=5.360 E(VDW )=22.372 E(ELEC)=39.016 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14632.754 E(kin)=1899.779 temperature=126.859 | | Etotal =-16532.533 grad(E)=17.820 E(BOND)=1052.567 E(ANGL)=663.949 | | E(DIHE)=2254.152 E(IMPR)=153.339 E(VDW )=1527.644 E(ELEC)=-22219.652 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=30.995 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.397 E(kin)=35.108 temperature=2.344 | | Etotal =110.256 grad(E)=0.430 E(BOND)=30.521 E(ANGL)=28.560 | | E(DIHE)=4.785 E(IMPR)=7.602 E(VDW )=29.902 E(ELEC)=95.818 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14760.863 E(kin)=1894.466 temperature=126.505 | | Etotal =-16655.329 grad(E)=17.261 E(BOND)=1034.635 E(ANGL)=630.728 | | E(DIHE)=2255.983 E(IMPR)=153.699 E(VDW )=1569.569 E(ELEC)=-22332.087 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=27.292 | | 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)=-14749.622 E(kin)=1875.389 temperature=125.231 | | Etotal =-16625.010 grad(E)=17.578 E(BOND)=1042.079 E(ANGL)=647.923 | | E(DIHE)=2256.458 E(IMPR)=154.194 E(VDW )=1561.933 E(ELEC)=-22322.291 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=28.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.724 E(kin)=18.538 temperature=1.238 | | Etotal =24.031 grad(E)=0.233 E(BOND)=27.540 E(ANGL)=15.889 | | E(DIHE)=2.669 E(IMPR)=7.217 E(VDW )=5.643 E(ELEC)=34.986 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=1.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14671.710 E(kin)=1891.649 temperature=126.316 | | Etotal =-16563.359 grad(E)=17.740 E(BOND)=1049.071 E(ANGL)=658.607 | | E(DIHE)=2254.921 E(IMPR)=153.624 E(VDW )=1539.074 E(ELEC)=-22253.865 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=30.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.895 E(kin)=32.688 temperature=2.183 | | Etotal =100.982 grad(E)=0.393 E(BOND)=29.972 E(ANGL)=26.173 | | E(DIHE)=4.339 E(IMPR)=7.487 E(VDW )=29.461 E(ELEC)=94.179 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14766.810 E(kin)=1849.462 temperature=123.499 | | Etotal =-16616.272 grad(E)=17.807 E(BOND)=1067.776 E(ANGL)=671.452 | | E(DIHE)=2260.884 E(IMPR)=153.791 E(VDW )=1578.773 E(ELEC)=-22382.095 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=28.452 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14780.263 E(kin)=1872.227 temperature=125.020 | | Etotal =-16652.490 grad(E)=17.521 E(BOND)=1032.114 E(ANGL)=643.736 | | E(DIHE)=2256.625 E(IMPR)=150.500 E(VDW )=1547.270 E(ELEC)=-22317.322 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=28.006 | | 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)=10.256 E(kin)=12.815 temperature=0.856 | | Etotal =15.466 grad(E)=0.160 E(BOND)=27.824 E(ANGL)=18.051 | | E(DIHE)=2.857 E(IMPR)=3.603 E(VDW )=15.205 E(ELEC)=32.197 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=1.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14698.848 E(kin)=1886.793 temperature=125.992 | | Etotal =-16585.641 grad(E)=17.685 E(BOND)=1044.832 E(ANGL)=654.889 | | E(DIHE)=2255.347 E(IMPR)=152.843 E(VDW )=1541.123 E(ELEC)=-22269.729 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=29.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.253 E(kin)=30.218 temperature=2.018 | | Etotal =95.903 grad(E)=0.363 E(BOND)=30.351 E(ANGL)=25.233 | | E(DIHE)=4.087 E(IMPR)=6.864 E(VDW )=26.858 E(ELEC)=87.559 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=2.665 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.00541 -0.01341 0.00034 ang. mom. [amu A/ps] : -53972.49583 115092.52365 -52942.05620 kin. ener. [Kcal/mol] : 0.06283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-15126.525 E(kin)=1466.802 temperature=97.947 | | Etotal =-16593.328 grad(E)=17.924 E(BOND)=1067.776 E(ANGL)=694.396 | | E(DIHE)=2260.884 E(IMPR)=153.791 E(VDW )=1578.773 E(ELEC)=-22382.095 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=28.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15514.908 E(kin)=1506.177 temperature=100.576 | | Etotal =-17021.085 grad(E)=16.133 E(BOND)=979.117 E(ANGL)=575.077 | | E(DIHE)=2254.245 E(IMPR)=143.782 E(VDW )=1647.573 E(ELEC)=-22655.572 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=28.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15365.598 E(kin)=1545.264 temperature=103.186 | | Etotal =-16910.861 grad(E)=16.469 E(BOND)=974.432 E(ANGL)=596.897 | | E(DIHE)=2257.840 E(IMPR)=142.700 E(VDW )=1569.309 E(ELEC)=-22485.502 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=28.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.278 E(kin)=28.804 temperature=1.923 | | Etotal =105.475 grad(E)=0.388 E(BOND)=29.464 E(ANGL)=24.200 | | E(DIHE)=3.871 E(IMPR)=5.793 E(VDW )=37.021 E(ELEC)=94.982 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=1.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15571.743 E(kin)=1496.089 temperature=99.903 | | Etotal =-17067.832 grad(E)=15.934 E(BOND)=1003.962 E(ANGL)=560.665 | | E(DIHE)=2255.744 E(IMPR)=143.278 E(VDW )=1705.746 E(ELEC)=-22771.160 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=31.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15545.822 E(kin)=1504.120 temperature=100.439 | | Etotal =-17049.942 grad(E)=16.030 E(BOND)=959.704 E(ANGL)=574.670 | | E(DIHE)=2254.454 E(IMPR)=141.335 E(VDW )=1677.639 E(ELEC)=-22693.806 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=30.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.939 E(kin)=14.548 temperature=0.971 | | Etotal =19.609 grad(E)=0.172 E(BOND)=29.176 E(ANGL)=12.188 | | E(DIHE)=2.733 E(IMPR)=5.800 E(VDW )=29.880 E(ELEC)=52.817 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=1.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15455.710 E(kin)=1524.692 temperature=101.813 | | Etotal =-16980.402 grad(E)=16.250 E(BOND)=967.068 E(ANGL)=585.784 | | E(DIHE)=2256.147 E(IMPR)=142.017 E(VDW )=1623.474 E(ELEC)=-22589.654 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=29.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.820 E(kin)=30.722 temperature=2.052 | | Etotal =102.911 grad(E)=0.372 E(BOND)=30.231 E(ANGL)=22.149 | | E(DIHE)=3.754 E(IMPR)=5.837 E(VDW )=63.762 E(ELEC)=129.434 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15597.905 E(kin)=1498.128 temperature=100.039 | | Etotal =-17096.033 grad(E)=15.922 E(BOND)=965.442 E(ANGL)=562.581 | | E(DIHE)=2252.540 E(IMPR)=134.333 E(VDW )=1698.603 E(ELEC)=-22742.989 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=30.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15593.971 E(kin)=1500.940 temperature=100.227 | | Etotal =-17094.911 grad(E)=15.898 E(BOND)=966.037 E(ANGL)=565.374 | | E(DIHE)=2253.829 E(IMPR)=139.153 E(VDW )=1721.722 E(ELEC)=-22774.642 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=29.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.903 E(kin)=10.941 temperature=0.731 | | Etotal =10.206 grad(E)=0.119 E(BOND)=25.294 E(ANGL)=9.679 | | E(DIHE)=2.484 E(IMPR)=5.735 E(VDW )=12.946 E(ELEC)=28.285 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15501.797 E(kin)=1516.775 temperature=101.284 | | Etotal =-17018.572 grad(E)=16.132 E(BOND)=966.724 E(ANGL)=578.981 | | E(DIHE)=2255.374 E(IMPR)=141.063 E(VDW )=1656.223 E(ELEC)=-22651.317 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=29.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.748 E(kin)=28.187 temperature=1.882 | | Etotal =100.045 grad(E)=0.353 E(BOND)=28.684 E(ANGL)=21.234 | | E(DIHE)=3.556 E(IMPR)=5.958 E(VDW )=70.080 E(ELEC)=137.986 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=2.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15581.203 E(kin)=1494.035 temperature=99.765 | | Etotal =-17075.238 grad(E)=16.018 E(BOND)=960.790 E(ANGL)=581.926 | | E(DIHE)=2240.806 E(IMPR)=152.543 E(VDW )=1627.686 E(ELEC)=-22672.671 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15602.561 E(kin)=1495.338 temperature=99.852 | | Etotal =-17097.899 grad(E)=15.870 E(BOND)=949.858 E(ANGL)=577.675 | | E(DIHE)=2242.771 E(IMPR)=142.421 E(VDW )=1638.765 E(ELEC)=-22683.528 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=29.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.375 E(kin)=10.820 temperature=0.723 | | Etotal =13.796 grad(E)=0.103 E(BOND)=22.159 E(ANGL)=11.209 | | E(DIHE)=3.516 E(IMPR)=4.765 E(VDW )=28.633 E(ELEC)=42.392 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15526.988 E(kin)=1511.415 temperature=100.926 | | Etotal =-17038.404 grad(E)=16.067 E(BOND)=962.508 E(ANGL)=578.654 | | E(DIHE)=2252.224 E(IMPR)=141.402 E(VDW )=1651.859 E(ELEC)=-22659.370 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=29.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.153 E(kin)=26.670 temperature=1.781 | | Etotal =93.457 grad(E)=0.330 E(BOND)=28.163 E(ANGL)=19.232 | | E(DIHE)=6.508 E(IMPR)=5.714 E(VDW )=62.814 E(ELEC)=122.163 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=2.336 | | 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] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : -0.00774 0.00049 0.00456 ang. mom. [amu A/ps] : -24242.48325 47503.38874 -29157.87059 kin. ener. [Kcal/mol] : 0.02431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-15950.366 E(kin)=1124.872 temperature=75.114 | | Etotal =-17075.238 grad(E)=16.018 E(BOND)=960.790 E(ANGL)=581.926 | | E(DIHE)=2240.806 E(IMPR)=152.543 E(VDW )=1627.686 E(ELEC)=-22672.671 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16356.099 E(kin)=1142.647 temperature=76.301 | | Etotal =-17498.746 grad(E)=13.963 E(BOND)=891.646 E(ANGL)=490.577 | | E(DIHE)=2241.031 E(IMPR)=124.203 E(VDW )=1699.309 E(ELEC)=-22977.640 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=28.116 | | 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)=-16200.061 E(kin)=1172.772 temperature=78.313 | | Etotal =-17372.833 grad(E)=14.253 E(BOND)=881.478 E(ANGL)=516.184 | | E(DIHE)=2240.345 E(IMPR)=128.413 E(VDW )=1603.733 E(ELEC)=-22776.747 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=29.122 | | 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)=126.162 E(kin)=26.534 temperature=1.772 | | Etotal =108.842 grad(E)=0.494 E(BOND)=24.476 E(ANGL)=22.504 | | E(DIHE)=2.438 E(IMPR)=4.688 E(VDW )=46.333 E(ELEC)=102.688 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=3.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16424.151 E(kin)=1126.477 temperature=75.221 | | Etotal =-17550.628 grad(E)=13.620 E(BOND)=912.175 E(ANGL)=456.118 | | E(DIHE)=2240.792 E(IMPR)=126.660 E(VDW )=1810.450 E(ELEC)=-23131.707 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=30.241 | | 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)=-16401.174 E(kin)=1130.869 temperature=75.515 | | Etotal =-17532.043 grad(E)=13.677 E(BOND)=875.932 E(ANGL)=483.441 | | E(DIHE)=2238.791 E(IMPR)=122.016 E(VDW )=1782.231 E(ELEC)=-23067.095 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=28.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.120 E(kin)=12.467 temperature=0.833 | | Etotal =15.466 grad(E)=0.202 E(BOND)=23.851 E(ANGL)=11.329 | | E(DIHE)=2.672 E(IMPR)=4.112 E(VDW )=37.244 E(ELEC)=49.608 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=1.475 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16300.617 E(kin)=1151.821 temperature=76.914 | | Etotal =-17452.438 grad(E)=13.965 E(BOND)=878.705 E(ANGL)=499.813 | | E(DIHE)=2239.568 E(IMPR)=125.214 E(VDW )=1692.982 E(ELEC)=-22921.921 | | E(HARM)=0.000 E(CDIH)=4.382 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 100 steps ----------------------- | E(kin)+E(total)=134.849 E(kin)=29.474 temperature=1.968 | | Etotal =111.265 grad(E)=0.475 E(BOND)=24.324 E(ANGL)=24.195 | | E(DIHE)=2.673 E(IMPR)=5.447 E(VDW )=98.653 E(ELEC)=166.068 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16406.553 E(kin)=1123.175 temperature=75.001 | | Etotal =-17529.728 grad(E)=13.761 E(BOND)=887.168 E(ANGL)=485.293 | | E(DIHE)=2248.310 E(IMPR)=123.211 E(VDW )=1691.912 E(ELEC)=-23001.605 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=30.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16417.739 E(kin)=1120.965 temperature=74.853 | | Etotal =-17538.704 grad(E)=13.644 E(BOND)=867.433 E(ANGL)=484.199 | | E(DIHE)=2245.795 E(IMPR)=123.227 E(VDW )=1764.234 E(ELEC)=-23057.996 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=29.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.950 E(kin)=10.582 temperature=0.707 | | Etotal =11.586 grad(E)=0.110 E(BOND)=21.837 E(ANGL)=9.172 | | E(DIHE)=3.103 E(IMPR)=5.217 E(VDW )=37.240 E(ELEC)=43.506 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16339.658 E(kin)=1141.536 temperature=76.227 | | Etotal =-17481.193 grad(E)=13.858 E(BOND)=874.947 E(ANGL)=494.608 | | E(DIHE)=2241.644 E(IMPR)=124.552 E(VDW )=1716.733 E(ELEC)=-22967.279 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=29.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.219 E(kin)=28.776 temperature=1.922 | | Etotal =99.758 grad(E)=0.421 E(BOND)=24.117 E(ANGL)=21.737 | | E(DIHE)=4.073 E(IMPR)=5.453 E(VDW )=89.881 E(ELEC)=152.090 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16404.185 E(kin)=1116.095 temperature=74.528 | | Etotal =-17520.280 grad(E)=13.853 E(BOND)=896.004 E(ANGL)=502.943 | | E(DIHE)=2246.794 E(IMPR)=124.884 E(VDW )=1695.851 E(ELEC)=-23018.476 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=26.819 | | 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)=-16400.715 E(kin)=1122.998 temperature=74.989 | | Etotal =-17523.713 grad(E)=13.689 E(BOND)=868.811 E(ANGL)=486.922 | | E(DIHE)=2247.443 E(IMPR)=121.867 E(VDW )=1672.255 E(ELEC)=-22953.322 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=27.638 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.043 E(kin)=10.325 temperature=0.689 | | Etotal =10.991 grad(E)=0.200 E(BOND)=22.702 E(ANGL)=8.879 | | E(DIHE)=2.354 E(IMPR)=3.771 E(VDW )=10.657 E(ELEC)=25.244 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16354.922 E(kin)=1136.901 temperature=75.918 | | Etotal =-17491.823 grad(E)=13.816 E(BOND)=873.413 E(ANGL)=492.687 | | E(DIHE)=2243.094 E(IMPR)=123.880 E(VDW )=1705.613 E(ELEC)=-22963.790 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=28.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.956 E(kin)=26.685 temperature=1.782 | | Etotal =88.504 grad(E)=0.385 E(BOND)=23.919 E(ANGL)=19.625 | | E(DIHE)=4.487 E(IMPR)=5.216 E(VDW )=80.364 E(ELEC)=132.455 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=2.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.00182 -0.01722 -0.01435 ang. mom. [amu A/ps] : 11299.36189 46636.18120 12134.55958 kin. ener. [Kcal/mol] : 0.15175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-16761.723 E(kin)=758.557 temperature=50.653 | | Etotal =-17520.280 grad(E)=13.853 E(BOND)=896.004 E(ANGL)=502.943 | | E(DIHE)=2246.794 E(IMPR)=124.884 E(VDW )=1695.851 E(ELEC)=-23018.476 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17175.482 E(kin)=756.480 temperature=50.515 | | Etotal =-17931.962 grad(E)=11.364 E(BOND)=808.501 E(ANGL)=410.497 | | E(DIHE)=2244.739 E(IMPR)=107.474 E(VDW )=1772.296 E(ELEC)=-23305.281 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=26.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17027.656 E(kin)=798.938 temperature=53.350 | | Etotal =-17826.594 grad(E)=11.797 E(BOND)=795.027 E(ANGL)=423.491 | | E(DIHE)=2245.410 E(IMPR)=109.939 E(VDW )=1705.869 E(ELEC)=-23138.150 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=27.765 | | 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)=124.436 E(kin)=30.348 temperature=2.027 | | Etotal =100.796 grad(E)=0.591 E(BOND)=22.755 E(ANGL)=20.421 | | E(DIHE)=2.327 E(IMPR)=4.669 E(VDW )=38.451 E(ELEC)=102.701 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=1.712 | | 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 675973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17242.996 E(kin)=751.861 temperature=50.206 | | Etotal =-17994.857 grad(E)=10.962 E(BOND)=812.885 E(ANGL)=384.063 | | E(DIHE)=2235.421 E(IMPR)=106.322 E(VDW )=1847.437 E(ELEC)=-23411.835 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=27.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17211.105 E(kin)=756.701 temperature=50.529 | | Etotal =-17967.806 grad(E)=11.159 E(BOND)=781.195 E(ANGL)=401.213 | | E(DIHE)=2244.063 E(IMPR)=108.032 E(VDW )=1829.169 E(ELEC)=-23362.612 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=27.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.508 E(kin)=8.853 temperature=0.591 | | Etotal =20.899 grad(E)=0.234 E(BOND)=21.562 E(ANGL)=9.743 | | E(DIHE)=4.458 E(IMPR)=3.511 E(VDW )=27.052 E(ELEC)=47.275 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=1.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17119.380 E(kin)=777.820 temperature=51.940 | | Etotal =-17897.200 grad(E)=11.478 E(BOND)=788.111 E(ANGL)=412.352 | | E(DIHE)=2244.737 E(IMPR)=108.986 E(VDW )=1767.519 E(ELEC)=-23250.381 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=27.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.851 E(kin)=30.752 temperature=2.054 | | Etotal =101.407 grad(E)=0.551 E(BOND)=23.220 E(ANGL)=19.495 | | E(DIHE)=3.619 E(IMPR)=4.239 E(VDW )=70.042 E(ELEC)=137.793 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=1.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17223.652 E(kin)=748.005 temperature=49.949 | | Etotal =-17971.657 grad(E)=11.097 E(BOND)=787.731 E(ANGL)=400.020 | | E(DIHE)=2236.986 E(IMPR)=106.364 E(VDW )=1758.558 E(ELEC)=-23290.299 | | E(HARM)=0.000 E(CDIH)=3.474 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17237.035 E(kin)=746.292 temperature=49.834 | | Etotal =-17983.327 grad(E)=11.066 E(BOND)=778.388 E(ANGL)=401.473 | | E(DIHE)=2234.509 E(IMPR)=108.206 E(VDW )=1796.356 E(ELEC)=-23333.141 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=27.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.561 E(kin)=6.329 temperature=0.423 | | Etotal =9.960 grad(E)=0.123 E(BOND)=19.855 E(ANGL)=6.183 | | E(DIHE)=2.269 E(IMPR)=3.318 E(VDW )=25.211 E(ELEC)=36.124 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=0.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17158.599 E(kin)=767.310 temperature=51.238 | | Etotal =-17925.909 grad(E)=11.341 E(BOND)=784.870 E(ANGL)=408.726 | | E(DIHE)=2241.327 E(IMPR)=108.726 E(VDW )=1777.131 E(ELEC)=-23277.968 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=27.644 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.270 E(kin)=29.406 temperature=1.964 | | Etotal =92.396 grad(E)=0.495 E(BOND)=22.625 E(ANGL)=17.100 | | E(DIHE)=5.805 E(IMPR)=3.973 E(VDW )=60.558 E(ELEC)=120.893 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=1.355 | | 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 677885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17228.141 E(kin)=738.219 temperature=49.295 | | Etotal =-17966.360 grad(E)=11.298 E(BOND)=786.838 E(ANGL)=409.473 | | E(DIHE)=2240.665 E(IMPR)=119.613 E(VDW )=1765.107 E(ELEC)=-23318.554 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=25.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17230.963 E(kin)=749.357 temperature=50.039 | | Etotal =-17980.321 grad(E)=11.091 E(BOND)=774.246 E(ANGL)=401.745 | | E(DIHE)=2239.484 E(IMPR)=107.430 E(VDW )=1744.242 E(ELEC)=-23278.431 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=27.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.576 E(kin)=6.142 temperature=0.410 | | Etotal =6.279 grad(E)=0.112 E(BOND)=18.581 E(ANGL)=6.492 | | E(DIHE)=1.773 E(IMPR)=3.663 E(VDW )=6.865 E(ELEC)=20.391 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=1.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17176.690 E(kin)=762.822 temperature=50.938 | | Etotal =-17939.512 grad(E)=11.278 E(BOND)=782.214 E(ANGL)=406.980 | | E(DIHE)=2240.867 E(IMPR)=108.402 E(VDW )=1768.909 E(ELEC)=-23278.083 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=27.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.125 E(kin)=26.803 temperature=1.790 | | Etotal =83.473 grad(E)=0.446 E(BOND)=22.167 E(ANGL)=15.459 | | E(DIHE)=5.167 E(IMPR)=3.938 E(VDW )=54.452 E(ELEC)=105.191 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=1.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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 5024 SELRPN: 779 atoms have been selected out of 5024 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 5024 SELRPN: 779 atoms have been selected out of 5024 SELRPN: 779 atoms have been selected out of 5024 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 SELRPN: 5024 atoms have been selected out of 5024 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 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 SELRPN: 11 atoms have been selected out of 5024 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 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 SELRPN: 9 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 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 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 SELRPN: 6 atoms have been selected out of 5024 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 96 atoms have been selected out of 5024 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 SELRPN: 101 atoms have been selected out of 5024 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5024 atoms have been selected out of 5024 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= 15072 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/ps] : 0.00312 -0.00163 -0.00806 ang. mom. [amu A/ps] : 17227.92282 8442.33567 19176.34919 kin. ener. [Kcal/mol] : 0.02323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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)=-17593.522 E(kin)=372.838 temperature=24.897 | | Etotal =-17966.360 grad(E)=11.298 E(BOND)=786.838 E(ANGL)=409.473 | | E(DIHE)=2240.665 E(IMPR)=119.613 E(VDW )=1765.107 E(ELEC)=-23318.554 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=25.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17987.160 E(kin)=386.008 temperature=25.776 | | Etotal =-18373.168 grad(E)=7.957 E(BOND)=702.017 E(ANGL)=319.429 | | E(DIHE)=2237.116 E(IMPR)=93.510 E(VDW )=1775.799 E(ELEC)=-23529.829 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=25.628 | | 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)=-17844.329 E(kin)=422.380 temperature=28.205 | | Etotal =-18266.709 grad(E)=8.563 E(BOND)=702.090 E(ANGL)=340.671 | | E(DIHE)=2237.730 E(IMPR)=97.378 E(VDW )=1745.556 E(ELEC)=-23419.285 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=25.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.640 E(kin)=27.666 temperature=1.847 | | Etotal =97.988 grad(E)=0.721 E(BOND)=17.991 E(ANGL)=18.923 | | E(DIHE)=2.130 E(IMPR)=4.445 E(VDW )=11.711 E(ELEC)=68.628 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=0.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18036.881 E(kin)=376.692 temperature=25.154 | | Etotal =-18413.572 grad(E)=7.540 E(BOND)=711.674 E(ANGL)=303.528 | | E(DIHE)=2235.270 E(IMPR)=90.172 E(VDW )=1891.700 E(ELEC)=-23675.908 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=27.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18017.589 E(kin)=380.102 temperature=25.382 | | Etotal =-18397.690 grad(E)=7.735 E(BOND)=690.775 E(ANGL)=317.215 | | E(DIHE)=2234.160 E(IMPR)=91.816 E(VDW )=1838.006 E(ELEC)=-23599.241 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=26.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.000 E(kin)=6.989 temperature=0.467 | | Etotal =13.794 grad(E)=0.239 E(BOND)=12.411 E(ANGL)=5.890 | | E(DIHE)=1.455 E(IMPR)=1.418 E(VDW )=31.516 E(ELEC)=44.575 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=1.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17930.959 E(kin)=401.241 temperature=26.793 | | Etotal =-18332.200 grad(E)=8.149 E(BOND)=696.433 E(ANGL)=328.943 | | E(DIHE)=2235.945 E(IMPR)=94.597 E(VDW )=1791.781 E(ELEC)=-23509.263 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=26.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.489 E(kin)=29.223 temperature=1.951 | | Etotal =95.838 grad(E)=0.678 E(BOND)=16.458 E(ANGL)=18.274 | | E(DIHE)=2.552 E(IMPR)=4.315 E(VDW )=51.980 E(ELEC)=106.979 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=0.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18035.380 E(kin)=378.086 temperature=25.247 | | Etotal =-18413.465 grad(E)=7.617 E(BOND)=699.237 E(ANGL)=314.367 | | E(DIHE)=2237.702 E(IMPR)=87.462 E(VDW )=1879.063 E(ELEC)=-23661.408 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=27.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18037.095 E(kin)=374.286 temperature=24.993 | | Etotal =-18411.382 grad(E)=7.644 E(BOND)=690.661 E(ANGL)=315.939 | | E(DIHE)=2236.412 E(IMPR)=89.814 E(VDW )=1895.769 E(ELEC)=-23669.829 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=26.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.142 E(kin)=4.512 temperature=0.301 | | Etotal =4.509 grad(E)=0.124 E(BOND)=10.557 E(ANGL)=3.932 | | E(DIHE)=1.957 E(IMPR)=1.664 E(VDW )=6.943 E(ELEC)=10.751 | | E(HARM)=0.000 E(CDIH)=0.342 E(NCS )=0.000 E(NOE )=0.907 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17966.338 E(kin)=392.256 temperature=26.193 | | Etotal =-18358.594 grad(E)=7.981 E(BOND)=694.509 E(ANGL)=324.608 | | E(DIHE)=2236.101 E(IMPR)=93.003 E(VDW )=1826.444 E(ELEC)=-23562.785 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=26.427 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.101 E(kin)=27.158 temperature=1.814 | | Etotal =86.737 grad(E)=0.607 E(BOND)=15.004 E(ANGL)=16.290 | | E(DIHE)=2.380 E(IMPR)=4.292 E(VDW )=64.965 E(ELEC)=115.747 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=0.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18014.803 E(kin)=366.399 temperature=24.467 | | Etotal =-18381.201 grad(E)=7.885 E(BOND)=699.278 E(ANGL)=330.443 | | E(DIHE)=2237.104 E(IMPR)=93.140 E(VDW )=1843.375 E(ELEC)=-23612.434 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=24.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18028.557 E(kin)=371.696 temperature=24.820 | | Etotal =-18400.253 grad(E)=7.682 E(BOND)=690.238 E(ANGL)=317.038 | | E(DIHE)=2237.684 E(IMPR)=90.213 E(VDW )=1858.864 E(ELEC)=-23623.243 | | E(HARM)=0.000 E(CDIH)=3.411 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.278 E(kin)=3.337 temperature=0.223 | | Etotal =8.241 grad(E)=0.090 E(BOND)=9.367 E(ANGL)=5.277 | | E(DIHE)=1.443 E(IMPR)=2.389 E(VDW )=11.712 E(ELEC)=15.052 | | E(HARM)=0.000 E(CDIH)=0.333 E(NCS )=0.000 E(NOE )=1.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17981.893 E(kin)=387.116 temperature=25.850 | | Etotal =-18369.008 grad(E)=7.906 E(BOND)=693.441 E(ANGL)=322.716 | | E(DIHE)=2236.496 E(IMPR)=92.305 E(VDW )=1834.549 E(ELEC)=-23577.899 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=26.206 | | 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)=99.967 E(kin)=25.203 temperature=1.683 | | Etotal =77.362 grad(E)=0.543 E(BOND)=13.936 E(ANGL)=14.721 | | E(DIHE)=2.289 E(IMPR)=4.087 E(VDW )=58.281 E(ELEC)=103.875 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=1.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.37993 -22.48411 8.67679 velocity [A/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= 15072 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18381.201 grad(E)=7.885 E(BOND)=699.278 E(ANGL)=330.443 | | E(DIHE)=2237.104 E(IMPR)=93.140 E(VDW )=1843.375 E(ELEC)=-23612.434 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=24.615 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18388.947 grad(E)=7.608 E(BOND)=695.635 E(ANGL)=326.898 | | E(DIHE)=2237.053 E(IMPR)=92.551 E(VDW )=1843.257 E(ELEC)=-23612.218 | | E(HARM)=0.000 E(CDIH)=3.259 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18446.127 grad(E)=5.314 E(BOND)=667.458 E(ANGL)=301.351 | | E(DIHE)=2236.633 E(IMPR)=88.625 E(VDW )=1842.299 E(ELEC)=-23610.281 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=24.648 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18492.834 grad(E)=4.224 E(BOND)=635.746 E(ANGL)=284.711 | | E(DIHE)=2235.975 E(IMPR)=88.302 E(VDW )=1840.883 E(ELEC)=-23606.366 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=24.719 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18512.635 grad(E)=6.137 E(BOND)=616.276 E(ANGL)=278.042 | | E(DIHE)=2235.650 E(IMPR)=97.741 E(VDW )=1838.983 E(ELEC)=-23606.990 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=24.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18516.014 grad(E)=4.288 E(BOND)=620.008 E(ANGL)=279.470 | | E(DIHE)=2235.725 E(IMPR)=88.420 E(VDW )=1839.473 E(ELEC)=-23606.818 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=24.683 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18543.688 grad(E)=2.389 E(BOND)=609.699 E(ANGL)=272.006 | | E(DIHE)=2235.814 E(IMPR)=83.172 E(VDW )=1837.314 E(ELEC)=-23609.218 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=24.599 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18544.767 grad(E)=2.777 E(BOND)=609.642 E(ANGL)=271.216 | | E(DIHE)=2235.853 E(IMPR)=83.955 E(VDW )=1836.850 E(ELEC)=-23609.796 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=24.583 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18553.430 grad(E)=3.347 E(BOND)=607.036 E(ANGL)=268.786 | | E(DIHE)=2235.856 E(IMPR)=84.454 E(VDW )=1835.486 E(ELEC)=-23612.454 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=24.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18554.176 grad(E)=2.540 E(BOND)=607.278 E(ANGL)=269.095 | | E(DIHE)=2235.845 E(IMPR)=82.290 E(VDW )=1835.772 E(ELEC)=-23611.870 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=24.591 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18565.235 grad(E)=1.981 E(BOND)=603.830 E(ANGL)=266.672 | | E(DIHE)=2235.686 E(IMPR)=81.041 E(VDW )=1834.618 E(ELEC)=-23614.560 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=24.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18567.404 grad(E)=2.846 E(BOND)=602.937 E(ANGL)=265.856 | | E(DIHE)=2235.608 E(IMPR)=83.073 E(VDW )=1833.901 E(ELEC)=-23616.386 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=24.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18581.381 grad(E)=2.508 E(BOND)=601.132 E(ANGL)=262.300 | | E(DIHE)=2235.458 E(IMPR)=81.805 E(VDW )=1832.077 E(ELEC)=-23621.811 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=24.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18581.426 grad(E)=2.653 E(BOND)=601.216 E(ANGL)=262.203 | | E(DIHE)=2235.454 E(IMPR)=82.188 E(VDW )=1831.983 E(ELEC)=-23622.134 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=24.721 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18591.371 grad(E)=2.853 E(BOND)=601.068 E(ANGL)=258.634 | | E(DIHE)=2235.670 E(IMPR)=83.792 E(VDW )=1830.111 E(ELEC)=-23628.445 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=24.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18591.718 grad(E)=2.375 E(BOND)=600.720 E(ANGL)=258.951 | | E(DIHE)=2235.628 E(IMPR)=82.349 E(VDW )=1830.366 E(ELEC)=-23627.472 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=24.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18603.919 grad(E)=1.700 E(BOND)=600.575 E(ANGL)=256.256 | | E(DIHE)=2235.916 E(IMPR)=80.533 E(VDW )=1828.921 E(ELEC)=-23633.858 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=24.807 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-18607.539 grad(E)=2.424 E(BOND)=602.992 E(ANGL)=255.310 | | E(DIHE)=2236.225 E(IMPR)=81.951 E(VDW )=1827.869 E(ELEC)=-23639.674 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=24.864 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-18624.314 grad(E)=2.350 E(BOND)=604.642 E(ANGL)=254.905 | | E(DIHE)=2235.056 E(IMPR)=82.193 E(VDW )=1826.312 E(ELEC)=-23655.366 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=25.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18624.375 grad(E)=2.496 E(BOND)=605.072 E(ANGL)=255.127 | | E(DIHE)=2234.987 E(IMPR)=82.565 E(VDW )=1826.257 E(ELEC)=-23656.367 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=25.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18630.451 grad(E)=4.336 E(BOND)=609.636 E(ANGL)=255.119 | | E(DIHE)=2234.808 E(IMPR)=89.028 E(VDW )=1825.379 E(ELEC)=-23672.517 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=25.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18634.646 grad(E)=2.461 E(BOND)=606.271 E(ANGL)=254.445 | | E(DIHE)=2234.858 E(IMPR)=82.512 E(VDW )=1825.524 E(ELEC)=-23666.238 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=25.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18642.868 grad(E)=2.076 E(BOND)=608.739 E(ANGL)=252.725 | | E(DIHE)=2235.278 E(IMPR)=81.092 E(VDW )=1824.919 E(ELEC)=-23673.880 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=25.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18643.133 grad(E)=1.726 E(BOND)=607.927 E(ANGL)=252.757 | | E(DIHE)=2235.210 E(IMPR)=80.559 E(VDW )=1824.968 E(ELEC)=-23672.736 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=25.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18648.161 grad(E)=1.530 E(BOND)=607.190 E(ANGL)=251.400 | | E(DIHE)=2235.246 E(IMPR)=79.807 E(VDW )=1824.700 E(ELEC)=-23674.641 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=25.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-18648.380 grad(E)=1.870 E(BOND)=607.232 E(ANGL)=251.196 | | E(DIHE)=2235.261 E(IMPR)=80.271 E(VDW )=1824.653 E(ELEC)=-23675.128 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=25.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18654.381 grad(E)=1.674 E(BOND)=605.997 E(ANGL)=250.285 | | E(DIHE)=2234.935 E(IMPR)=79.363 E(VDW )=1824.413 E(ELEC)=-23677.538 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=25.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18654.507 grad(E)=1.930 E(BOND)=605.984 E(ANGL)=250.255 | | E(DIHE)=2234.884 E(IMPR)=79.731 E(VDW )=1824.394 E(ELEC)=-23677.942 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=25.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18662.289 grad(E)=1.652 E(BOND)=604.436 E(ANGL)=249.887 | | E(DIHE)=2234.553 E(IMPR)=78.916 E(VDW )=1824.148 E(ELEC)=-23682.372 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=25.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18662.901 grad(E)=2.147 E(BOND)=604.422 E(ANGL)=250.180 | | E(DIHE)=2234.442 E(IMPR)=79.764 E(VDW )=1824.141 E(ELEC)=-23684.005 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=25.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18666.399 grad(E)=3.105 E(BOND)=604.257 E(ANGL)=251.221 | | E(DIHE)=2234.329 E(IMPR)=81.929 E(VDW )=1824.512 E(ELEC)=-23690.829 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=25.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-18668.203 grad(E)=1.794 E(BOND)=603.803 E(ANGL)=250.499 | | E(DIHE)=2234.361 E(IMPR)=79.024 E(VDW )=1824.300 E(ELEC)=-23688.321 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=25.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18673.245 grad(E)=1.066 E(BOND)=602.869 E(ANGL)=250.240 | | E(DIHE)=2234.247 E(IMPR)=78.058 E(VDW )=1824.524 E(ELEC)=-23691.157 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=25.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18674.009 grad(E)=1.324 E(BOND)=603.005 E(ANGL)=250.461 | | E(DIHE)=2234.193 E(IMPR)=78.482 E(VDW )=1824.710 E(ELEC)=-23692.766 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=25.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18678.337 grad(E)=1.043 E(BOND)=601.593 E(ANGL)=249.540 | | E(DIHE)=2233.782 E(IMPR)=77.962 E(VDW )=1825.151 E(ELEC)=-23694.139 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=25.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18679.014 grad(E)=1.458 E(BOND)=601.323 E(ANGL)=249.384 | | E(DIHE)=2233.555 E(IMPR)=78.433 E(VDW )=1825.456 E(ELEC)=-23694.931 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=25.237 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18684.040 grad(E)=1.919 E(BOND)=601.174 E(ANGL)=248.391 | | E(DIHE)=2233.256 E(IMPR)=78.636 E(VDW )=1826.361 E(ELEC)=-23699.682 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=25.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18684.041 grad(E)=1.928 E(BOND)=601.178 E(ANGL)=248.390 | | E(DIHE)=2233.255 E(IMPR)=78.650 E(VDW )=1826.366 E(ELEC)=-23699.705 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=25.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18689.519 grad(E)=1.328 E(BOND)=602.953 E(ANGL)=248.137 | | E(DIHE)=2233.123 E(IMPR)=77.197 E(VDW )=1827.517 E(ELEC)=-23706.397 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=25.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-18689.564 grad(E)=1.447 E(BOND)=603.259 E(ANGL)=248.186 | | E(DIHE)=2233.112 E(IMPR)=77.316 E(VDW )=1827.648 E(ELEC)=-23707.058 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=25.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18693.887 grad(E)=1.142 E(BOND)=604.429 E(ANGL)=247.890 | | E(DIHE)=2233.168 E(IMPR)=77.112 E(VDW )=1828.497 E(ELEC)=-23712.733 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=25.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18694.663 grad(E)=1.627 E(BOND)=605.767 E(ANGL)=248.105 | | E(DIHE)=2233.217 E(IMPR)=77.841 E(VDW )=1829.107 E(ELEC)=-23716.349 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=25.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18698.122 grad(E)=1.901 E(BOND)=607.920 E(ANGL)=248.193 | | E(DIHE)=2233.073 E(IMPR)=78.297 E(VDW )=1830.902 E(ELEC)=-23724.089 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=25.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18698.521 grad(E)=1.383 E(BOND)=607.159 E(ANGL)=248.017 | | E(DIHE)=2233.102 E(IMPR)=77.391 E(VDW )=1830.432 E(ELEC)=-23722.212 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=25.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18702.568 grad(E)=0.914 E(BOND)=606.321 E(ANGL)=247.007 | | E(DIHE)=2232.808 E(IMPR)=76.947 E(VDW )=1831.502 E(ELEC)=-23724.839 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=25.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-18703.606 grad(E)=1.216 E(BOND)=606.527 E(ANGL)=246.729 | | E(DIHE)=2232.583 E(IMPR)=77.233 E(VDW )=1832.472 E(ELEC)=-23726.988 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=25.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-18706.985 grad(E)=1.611 E(BOND)=606.635 E(ANGL)=246.381 | | E(DIHE)=2232.572 E(IMPR)=77.973 E(VDW )=1834.029 E(ELEC)=-23732.110 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=25.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18707.053 grad(E)=1.405 E(BOND)=606.499 E(ANGL)=246.345 | | E(DIHE)=2232.568 E(IMPR)=77.628 E(VDW )=1833.824 E(ELEC)=-23731.481 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=25.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18709.097 grad(E)=1.939 E(BOND)=607.272 E(ANGL)=246.789 | | E(DIHE)=2232.698 E(IMPR)=78.394 E(VDW )=1835.356 E(ELEC)=-23737.045 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=25.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-18709.503 grad(E)=1.317 E(BOND)=606.878 E(ANGL)=246.543 | | E(DIHE)=2232.657 E(IMPR)=77.499 E(VDW )=1834.893 E(ELEC)=-23735.438 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=25.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18712.479 grad(E)=0.953 E(BOND)=606.752 E(ANGL)=246.861 | | E(DIHE)=2232.646 E(IMPR)=76.981 E(VDW )=1835.805 E(ELEC)=-23739.060 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=25.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18712.990 grad(E)=1.310 E(BOND)=606.995 E(ANGL)=247.273 | | E(DIHE)=2232.656 E(IMPR)=77.382 E(VDW )=1836.410 E(ELEC)=-23741.299 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18716.333 grad(E)=1.445 E(BOND)=605.647 E(ANGL)=247.666 | | E(DIHE)=2232.323 E(IMPR)=77.383 E(VDW )=1837.899 E(ELEC)=-23744.999 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=24.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18716.336 grad(E)=1.401 E(BOND)=605.663 E(ANGL)=247.637 | | E(DIHE)=2232.333 E(IMPR)=77.327 E(VDW )=1837.851 E(ELEC)=-23744.888 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=24.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-18718.823 grad(E)=1.450 E(BOND)=604.244 E(ANGL)=247.696 | | E(DIHE)=2232.116 E(IMPR)=77.584 E(VDW )=1839.327 E(ELEC)=-23747.482 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=25.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18718.999 grad(E)=1.118 E(BOND)=604.394 E(ANGL)=247.594 | | E(DIHE)=2232.155 E(IMPR)=77.107 E(VDW )=1839.009 E(ELEC)=-23746.954 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=25.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18721.188 grad(E)=0.842 E(BOND)=603.545 E(ANGL)=247.137 | | E(DIHE)=2232.213 E(IMPR)=76.968 E(VDW )=1839.832 E(ELEC)=-23748.497 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=25.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18721.392 grad(E)=1.096 E(BOND)=603.384 E(ANGL)=247.071 | | E(DIHE)=2232.243 E(IMPR)=77.259 E(VDW )=1840.186 E(ELEC)=-23749.132 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=25.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18723.115 grad(E)=1.318 E(BOND)=603.790 E(ANGL)=246.752 | | E(DIHE)=2232.290 E(IMPR)=77.628 E(VDW )=1841.645 E(ELEC)=-23753.021 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=25.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18723.231 grad(E)=1.030 E(BOND)=603.621 E(ANGL)=246.760 | | E(DIHE)=2232.278 E(IMPR)=77.249 E(VDW )=1841.344 E(ELEC)=-23752.239 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=25.122 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18725.469 grad(E)=0.720 E(BOND)=604.365 E(ANGL)=246.856 | | E(DIHE)=2232.116 E(IMPR)=76.822 E(VDW )=1842.590 E(ELEC)=-23756.233 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-18725.844 grad(E)=0.974 E(BOND)=605.126 E(ANGL)=247.127 | | E(DIHE)=2232.028 E(IMPR)=76.964 E(VDW )=1843.377 E(ELEC)=-23758.663 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=25.211 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18728.493 grad(E)=0.948 E(BOND)=605.810 E(ANGL)=247.418 | | E(DIHE)=2232.031 E(IMPR)=76.452 E(VDW )=1845.289 E(ELEC)=-23763.592 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-18728.543 grad(E)=1.085 E(BOND)=606.020 E(ANGL)=247.541 | | E(DIHE)=2232.036 E(IMPR)=76.529 E(VDW )=1845.599 E(ELEC)=-23764.359 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=25.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18729.890 grad(E)=1.760 E(BOND)=606.658 E(ANGL)=247.181 | | E(DIHE)=2232.305 E(IMPR)=76.941 E(VDW )=1847.822 E(ELEC)=-23768.957 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=25.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18730.341 grad(E)=1.115 E(BOND)=606.275 E(ANGL)=247.185 | | E(DIHE)=2232.211 E(IMPR)=76.224 E(VDW )=1847.060 E(ELEC)=-23767.426 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18732.406 grad(E)=0.775 E(BOND)=606.397 E(ANGL)=246.396 | | E(DIHE)=2232.336 E(IMPR)=75.812 E(VDW )=1848.525 E(ELEC)=-23770.192 | | E(HARM)=0.000 E(CDIH)=2.760 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18732.452 grad(E)=0.889 E(BOND)=606.505 E(ANGL)=246.313 | | E(DIHE)=2232.360 E(IMPR)=75.893 E(VDW )=1848.789 E(ELEC)=-23770.673 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=25.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18734.387 grad(E)=0.636 E(BOND)=606.671 E(ANGL)=246.259 | | E(DIHE)=2232.392 E(IMPR)=75.668 E(VDW )=1849.921 E(ELEC)=-23773.678 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=25.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-18734.853 grad(E)=0.896 E(BOND)=607.167 E(ANGL)=246.448 | | E(DIHE)=2232.426 E(IMPR)=75.876 E(VDW )=1850.848 E(ELEC)=-23776.033 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=25.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-18736.619 grad(E)=1.380 E(BOND)=607.540 E(ANGL)=247.013 | | E(DIHE)=2232.128 E(IMPR)=76.837 E(VDW )=1852.985 E(ELEC)=-23781.339 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=25.587 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18736.751 grad(E)=1.075 E(BOND)=607.345 E(ANGL)=246.812 | | E(DIHE)=2232.186 E(IMPR)=76.362 E(VDW )=1852.524 E(ELEC)=-23780.232 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=25.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18738.243 grad(E)=1.152 E(BOND)=607.197 E(ANGL)=246.763 | | E(DIHE)=2231.970 E(IMPR)=76.825 E(VDW )=1854.308 E(ELEC)=-23783.482 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=25.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18738.315 grad(E)=0.929 E(BOND)=607.159 E(ANGL)=246.728 | | E(DIHE)=2232.006 E(IMPR)=76.532 E(VDW )=1853.985 E(ELEC)=-23782.910 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18739.804 grad(E)=0.781 E(BOND)=606.405 E(ANGL)=246.148 | | E(DIHE)=2231.970 E(IMPR)=76.337 E(VDW )=1855.215 E(ELEC)=-23784.107 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=25.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18739.926 grad(E)=1.018 E(BOND)=606.221 E(ANGL)=245.997 | | E(DIHE)=2231.960 E(IMPR)=76.509 E(VDW )=1855.693 E(ELEC)=-23784.558 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=25.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18741.335 grad(E)=0.982 E(BOND)=605.539 E(ANGL)=245.669 | | E(DIHE)=2231.858 E(IMPR)=76.425 E(VDW )=1857.576 E(ELEC)=-23786.650 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18741.357 grad(E)=0.866 E(BOND)=605.580 E(ANGL)=245.680 | | E(DIHE)=2231.868 E(IMPR)=76.323 E(VDW )=1857.362 E(ELEC)=-23786.418 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=25.468 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18742.799 grad(E)=0.623 E(BOND)=605.341 E(ANGL)=245.832 | | E(DIHE)=2231.663 E(IMPR)=76.252 E(VDW )=1858.759 E(ELEC)=-23788.772 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=25.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18743.063 grad(E)=0.859 E(BOND)=605.396 E(ANGL)=246.063 | | E(DIHE)=2231.537 E(IMPR)=76.480 E(VDW )=1859.685 E(ELEC)=-23790.296 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=25.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18743.802 grad(E)=1.456 E(BOND)=605.842 E(ANGL)=246.288 | | E(DIHE)=2231.531 E(IMPR)=77.137 E(VDW )=1862.125 E(ELEC)=-23794.847 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=25.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-18744.141 grad(E)=0.880 E(BOND)=605.581 E(ANGL)=246.139 | | E(DIHE)=2231.529 E(IMPR)=76.488 E(VDW )=1861.237 E(ELEC)=-23793.215 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=25.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18745.472 grad(E)=0.615 E(BOND)=605.765 E(ANGL)=245.737 | | E(DIHE)=2231.753 E(IMPR)=76.197 E(VDW )=1862.874 E(ELEC)=-23796.001 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-18745.550 grad(E)=0.757 E(BOND)=605.918 E(ANGL)=245.674 | | E(DIHE)=2231.826 E(IMPR)=76.258 E(VDW )=1863.387 E(ELEC)=-23796.859 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=25.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18746.964 grad(E)=0.578 E(BOND)=605.678 E(ANGL)=245.058 | | E(DIHE)=2231.970 E(IMPR)=76.127 E(VDW )=1865.026 E(ELEC)=-23798.932 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=25.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18747.171 grad(E)=0.794 E(BOND)=605.721 E(ANGL)=244.835 | | E(DIHE)=2232.062 E(IMPR)=76.291 E(VDW )=1865.955 E(ELEC)=-23800.082 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=25.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18748.484 grad(E)=1.044 E(BOND)=606.127 E(ANGL)=244.339 | | E(DIHE)=2232.204 E(IMPR)=76.286 E(VDW )=1868.698 E(ELEC)=-23804.079 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=25.334 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18748.534 grad(E)=0.868 E(BOND)=606.000 E(ANGL)=244.379 | | E(DIHE)=2232.179 E(IMPR)=76.145 E(VDW )=1868.253 E(ELEC)=-23803.443 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=25.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18749.733 grad(E)=0.891 E(BOND)=607.025 E(ANGL)=244.443 | | E(DIHE)=2232.297 E(IMPR)=76.000 E(VDW )=1870.609 E(ELEC)=-23808.107 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=25.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18749.750 grad(E)=0.790 E(BOND)=606.885 E(ANGL)=244.413 | | E(DIHE)=2232.283 E(IMPR)=75.930 E(VDW )=1870.354 E(ELEC)=-23807.610 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=25.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18750.996 grad(E)=0.629 E(BOND)=607.656 E(ANGL)=244.611 | | E(DIHE)=2232.267 E(IMPR)=75.875 E(VDW )=1872.087 E(ELEC)=-23811.500 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=25.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18751.070 grad(E)=0.787 E(BOND)=607.980 E(ANGL)=244.731 | | E(DIHE)=2232.266 E(IMPR)=76.009 E(VDW )=1872.635 E(ELEC)=-23812.712 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=25.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18751.973 grad(E)=1.098 E(BOND)=608.517 E(ANGL)=245.024 | | E(DIHE)=2232.168 E(IMPR)=76.568 E(VDW )=1874.894 E(ELEC)=-23817.020 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=25.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18752.071 grad(E)=0.816 E(BOND)=608.326 E(ANGL)=244.918 | | E(DIHE)=2232.189 E(IMPR)=76.237 E(VDW )=1874.351 E(ELEC)=-23815.998 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=25.311 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18753.289 grad(E)=0.611 E(BOND)=608.116 E(ANGL)=244.704 | | E(DIHE)=2232.019 E(IMPR)=76.280 E(VDW )=1876.121 E(ELEC)=-23818.385 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=25.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-18753.350 grad(E)=0.748 E(BOND)=608.133 E(ANGL)=244.697 | | E(DIHE)=2231.975 E(IMPR)=76.425 E(VDW )=1876.621 E(ELEC)=-23819.049 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=25.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18754.559 grad(E)=0.829 E(BOND)=607.645 E(ANGL)=244.115 | | E(DIHE)=2231.892 E(IMPR)=76.526 E(VDW )=1878.648 E(ELEC)=-23821.420 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=25.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18754.578 grad(E)=0.941 E(BOND)=607.612 E(ANGL)=244.056 | | E(DIHE)=2231.882 E(IMPR)=76.623 E(VDW )=1878.941 E(ELEC)=-23821.757 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=25.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18755.553 grad(E)=0.919 E(BOND)=607.388 E(ANGL)=243.991 | | E(DIHE)=2231.818 E(IMPR)=76.516 E(VDW )=1881.400 E(ELEC)=-23824.906 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=25.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18755.597 grad(E)=0.745 E(BOND)=607.387 E(ANGL)=243.976 | | E(DIHE)=2231.827 E(IMPR)=76.398 E(VDW )=1880.975 E(ELEC)=-23824.368 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=25.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18756.585 grad(E)=0.506 E(BOND)=607.218 E(ANGL)=244.343 | | E(DIHE)=2231.765 E(IMPR)=76.281 E(VDW )=1882.224 E(ELEC)=-23826.485 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=25.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-18757.013 grad(E)=0.660 E(BOND)=607.266 E(ANGL)=244.970 | | E(DIHE)=2231.695 E(IMPR)=76.411 E(VDW )=1883.769 E(ELEC)=-23829.061 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=25.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18758.140 grad(E)=0.736 E(BOND)=607.107 E(ANGL)=244.860 | | E(DIHE)=2231.926 E(IMPR)=76.357 E(VDW )=1885.754 E(ELEC)=-23832.136 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=25.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18758.140 grad(E)=0.746 E(BOND)=607.109 E(ANGL)=244.862 | | E(DIHE)=2231.930 E(IMPR)=76.364 E(VDW )=1885.784 E(ELEC)=-23832.181 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=25.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-18758.766 grad(E)=1.085 E(BOND)=607.092 E(ANGL)=244.400 | | E(DIHE)=2232.104 E(IMPR)=76.539 E(VDW )=1887.828 E(ELEC)=-23834.867 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=25.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-18758.920 grad(E)=0.715 E(BOND)=607.039 E(ANGL)=244.499 | | E(DIHE)=2232.048 E(IMPR)=76.253 E(VDW )=1887.194 E(ELEC)=-23834.042 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=25.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18759.877 grad(E)=0.531 E(BOND)=606.970 E(ANGL)=244.105 | | E(DIHE)=2232.014 E(IMPR)=76.240 E(VDW )=1888.571 E(ELEC)=-23835.863 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=25.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18760.000 grad(E)=0.713 E(BOND)=607.032 E(ANGL)=243.969 | | E(DIHE)=2232.001 E(IMPR)=76.416 E(VDW )=1889.279 E(ELEC)=-23836.787 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=25.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18761.026 grad(E)=0.771 E(BOND)=607.640 E(ANGL)=244.172 | | E(DIHE)=2231.868 E(IMPR)=76.655 E(VDW )=1891.300 E(ELEC)=-23840.571 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=25.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-18761.028 grad(E)=0.738 E(BOND)=607.603 E(ANGL)=244.156 | | E(DIHE)=2231.874 E(IMPR)=76.620 E(VDW )=1891.214 E(ELEC)=-23840.412 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=25.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18762.067 grad(E)=0.721 E(BOND)=608.571 E(ANGL)=244.464 | | E(DIHE)=2231.906 E(IMPR)=76.608 E(VDW )=1893.158 E(ELEC)=-23844.632 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=25.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18762.067 grad(E)=0.729 E(BOND)=608.584 E(ANGL)=244.469 | | E(DIHE)=2231.907 E(IMPR)=76.614 E(VDW )=1893.180 E(ELEC)=-23844.679 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=25.335 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18763.237 grad(E)=0.567 E(BOND)=609.231 E(ANGL)=244.483 | | E(DIHE)=2232.009 E(IMPR)=76.235 E(VDW )=1895.174 E(ELEC)=-23848.310 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=25.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18763.267 grad(E)=0.659 E(BOND)=609.406 E(ANGL)=244.520 | | E(DIHE)=2232.031 E(IMPR)=76.251 E(VDW )=1895.551 E(ELEC)=-23848.987 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=25.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18764.235 grad(E)=0.826 E(BOND)=609.020 E(ANGL)=244.486 | | E(DIHE)=2231.986 E(IMPR)=76.194 E(VDW )=1897.447 E(ELEC)=-23851.214 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=25.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18764.235 grad(E)=0.816 E(BOND)=609.022 E(ANGL)=244.485 | | E(DIHE)=2231.986 E(IMPR)=76.189 E(VDW )=1897.425 E(ELEC)=-23851.188 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=25.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18765.004 grad(E)=0.820 E(BOND)=608.813 E(ANGL)=244.710 | | E(DIHE)=2231.956 E(IMPR)=76.034 E(VDW )=1899.276 E(ELEC)=-23853.531 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=25.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18765.038 grad(E)=0.665 E(BOND)=608.817 E(ANGL)=244.650 | | E(DIHE)=2231.960 E(IMPR)=75.957 E(VDW )=1898.957 E(ELEC)=-23853.132 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=25.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18765.845 grad(E)=0.500 E(BOND)=608.778 E(ANGL)=244.643 | | E(DIHE)=2231.932 E(IMPR)=75.853 E(VDW )=1900.029 E(ELEC)=-23854.857 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=25.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-18766.156 grad(E)=0.748 E(BOND)=608.925 E(ANGL)=244.749 | | E(DIHE)=2231.907 E(IMPR)=75.990 E(VDW )=1901.240 E(ELEC)=-23856.778 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=25.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18766.716 grad(E)=1.154 E(BOND)=609.328 E(ANGL)=244.808 | | E(DIHE)=2231.843 E(IMPR)=76.427 E(VDW )=1903.573 E(ELEC)=-23860.601 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=25.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-18766.902 grad(E)=0.729 E(BOND)=609.135 E(ANGL)=244.750 | | E(DIHE)=2231.863 E(IMPR)=76.021 E(VDW )=1902.790 E(ELEC)=-23859.330 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=25.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18767.853 grad(E)=0.508 E(BOND)=609.081 E(ANGL)=244.689 | | E(DIHE)=2231.832 E(IMPR)=75.897 E(VDW )=1904.280 E(ELEC)=-23861.508 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=25.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18767.976 grad(E)=0.671 E(BOND)=609.157 E(ANGL)=244.721 | | E(DIHE)=2231.821 E(IMPR)=76.009 E(VDW )=1905.054 E(ELEC)=-23862.622 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=25.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18768.913 grad(E)=0.654 E(BOND)=608.626 E(ANGL)=244.611 | | E(DIHE)=2231.652 E(IMPR)=75.937 E(VDW )=1906.874 E(ELEC)=-23864.427 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=25.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18768.914 grad(E)=0.676 E(BOND)=608.616 E(ANGL)=244.613 | | E(DIHE)=2231.647 E(IMPR)=75.951 E(VDW )=1906.938 E(ELEC)=-23864.490 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=25.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18769.635 grad(E)=0.812 E(BOND)=608.158 E(ANGL)=244.502 | | E(DIHE)=2231.515 E(IMPR)=75.782 E(VDW )=1908.782 E(ELEC)=-23866.222 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=25.293 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18769.676 grad(E)=0.647 E(BOND)=608.207 E(ANGL)=244.500 | | E(DIHE)=2231.539 E(IMPR)=75.704 E(VDW )=1908.432 E(ELEC)=-23865.898 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=25.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18770.573 grad(E)=0.472 E(BOND)=608.259 E(ANGL)=244.492 | | E(DIHE)=2231.430 E(IMPR)=75.390 E(VDW )=1909.744 E(ELEC)=-23867.819 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=25.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-18770.654 grad(E)=0.608 E(BOND)=608.369 E(ANGL)=244.547 | | E(DIHE)=2231.391 E(IMPR)=75.381 E(VDW )=1910.278 E(ELEC)=-23868.590 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18771.440 grad(E)=0.830 E(BOND)=608.963 E(ANGL)=244.817 | | E(DIHE)=2231.341 E(IMPR)=75.357 E(VDW )=1911.855 E(ELEC)=-23871.728 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=25.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-18771.446 grad(E)=0.763 E(BOND)=608.901 E(ANGL)=244.784 | | E(DIHE)=2231.345 E(IMPR)=75.321 E(VDW )=1911.730 E(ELEC)=-23871.482 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=25.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18772.242 grad(E)=0.588 E(BOND)=609.546 E(ANGL)=244.915 | | E(DIHE)=2231.260 E(IMPR)=75.101 E(VDW )=1913.152 E(ELEC)=-23874.172 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=25.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18772.242 grad(E)=0.591 E(BOND)=609.550 E(ANGL)=244.916 | | E(DIHE)=2231.260 E(IMPR)=75.102 E(VDW )=1913.159 E(ELEC)=-23874.184 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=25.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18772.964 grad(E)=0.426 E(BOND)=609.506 E(ANGL)=244.412 | | E(DIHE)=2231.145 E(IMPR)=75.049 E(VDW )=1914.035 E(ELEC)=-23875.150 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=25.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-18773.250 grad(E)=0.608 E(BOND)=609.646 E(ANGL)=243.966 | | E(DIHE)=2231.022 E(IMPR)=75.164 E(VDW )=1915.044 E(ELEC)=-23876.243 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=25.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-18773.646 grad(E)=1.241 E(BOND)=609.960 E(ANGL)=243.568 | | E(DIHE)=2230.905 E(IMPR)=75.676 E(VDW )=1916.758 E(ELEC)=-23878.722 | | E(HARM)=0.000 E(CDIH)=2.612 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-18773.877 grad(E)=0.738 E(BOND)=609.774 E(ANGL)=243.675 | | E(DIHE)=2230.947 E(IMPR)=75.226 E(VDW )=1916.105 E(ELEC)=-23877.789 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=25.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18774.616 grad(E)=0.513 E(BOND)=610.116 E(ANGL)=243.720 | | E(DIHE)=2230.922 E(IMPR)=75.054 E(VDW )=1917.138 E(ELEC)=-23879.739 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=25.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18774.639 grad(E)=0.600 E(BOND)=610.224 E(ANGL)=243.751 | | E(DIHE)=2230.917 E(IMPR)=75.089 E(VDW )=1917.361 E(ELEC)=-23880.156 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=25.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18775.348 grad(E)=0.444 E(BOND)=610.587 E(ANGL)=243.985 | | E(DIHE)=2230.934 E(IMPR)=74.960 E(VDW )=1918.145 E(ELEC)=-23882.142 | | E(HARM)=0.000 E(CDIH)=2.538 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18775.482 grad(E)=0.620 E(BOND)=610.920 E(ANGL)=244.199 | | E(DIHE)=2230.952 E(IMPR)=75.038 E(VDW )=1918.669 E(ELEC)=-23883.449 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=25.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-18776.119 grad(E)=0.794 E(BOND)=611.156 E(ANGL)=244.213 | | E(DIHE)=2230.962 E(IMPR)=75.200 E(VDW )=1920.015 E(ELEC)=-23885.907 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=25.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-18776.159 grad(E)=0.629 E(BOND)=611.072 E(ANGL)=244.188 | | E(DIHE)=2230.960 E(IMPR)=75.071 E(VDW )=1919.749 E(ELEC)=-23885.428 | | E(HARM)=0.000 E(CDIH)=2.588 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18776.894 grad(E)=0.542 E(BOND)=610.666 E(ANGL)=243.766 | | E(DIHE)=2230.973 E(IMPR)=75.176 E(VDW )=1920.760 E(ELEC)=-23886.448 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=25.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18776.900 grad(E)=0.589 E(BOND)=610.643 E(ANGL)=243.736 | | E(DIHE)=2230.976 E(IMPR)=75.220 E(VDW )=1920.856 E(ELEC)=-23886.542 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=25.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18777.594 grad(E)=0.608 E(BOND)=609.979 E(ANGL)=243.563 | | E(DIHE)=2231.070 E(IMPR)=75.236 E(VDW )=1921.709 E(ELEC)=-23887.272 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=25.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18777.598 grad(E)=0.653 E(BOND)=609.939 E(ANGL)=243.558 | | E(DIHE)=2231.078 E(IMPR)=75.265 E(VDW )=1921.777 E(ELEC)=-23887.329 | | E(HARM)=0.000 E(CDIH)=2.515 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18778.173 grad(E)=0.652 E(BOND)=609.576 E(ANGL)=243.721 | | E(DIHE)=2231.074 E(IMPR)=75.372 E(VDW )=1922.649 E(ELEC)=-23888.652 | | E(HARM)=0.000 E(CDIH)=2.480 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18778.191 grad(E)=0.547 E(BOND)=609.609 E(ANGL)=243.682 | | E(DIHE)=2231.074 E(IMPR)=75.291 E(VDW )=1922.516 E(ELEC)=-23888.453 | | E(HARM)=0.000 E(CDIH)=2.484 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18778.818 grad(E)=0.370 E(BOND)=609.701 E(ANGL)=244.008 | | E(DIHE)=2230.997 E(IMPR)=75.207 E(VDW )=1923.008 E(ELEC)=-23889.899 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=25.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-18779.009 grad(E)=0.497 E(BOND)=609.929 E(ANGL)=244.406 | | E(DIHE)=2230.930 E(IMPR)=75.263 E(VDW )=1923.477 E(ELEC)=-23891.247 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=25.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-18779.660 grad(E)=0.641 E(BOND)=610.027 E(ANGL)=244.479 | | E(DIHE)=2230.889 E(IMPR)=75.321 E(VDW )=1924.288 E(ELEC)=-23892.831 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=25.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-18779.661 grad(E)=0.626 E(BOND)=610.020 E(ANGL)=244.474 | | E(DIHE)=2230.890 E(IMPR)=75.313 E(VDW )=1924.268 E(ELEC)=-23892.793 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=25.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18780.071 grad(E)=0.742 E(BOND)=610.089 E(ANGL)=244.207 | | E(DIHE)=2230.885 E(IMPR)=75.306 E(VDW )=1925.076 E(ELEC)=-23893.740 | | E(HARM)=0.000 E(CDIH)=2.497 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18780.137 grad(E)=0.519 E(BOND)=610.036 E(ANGL)=244.259 | | E(DIHE)=2230.886 E(IMPR)=75.192 E(VDW )=1924.855 E(ELEC)=-23893.486 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=25.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18780.659 grad(E)=0.377 E(BOND)=609.967 E(ANGL)=243.894 | | E(DIHE)=2230.876 E(IMPR)=75.165 E(VDW )=1925.230 E(ELEC)=-23893.920 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=25.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-18780.908 grad(E)=0.541 E(BOND)=610.032 E(ANGL)=243.512 | | E(DIHE)=2230.866 E(IMPR)=75.284 E(VDW )=1925.736 E(ELEC)=-23894.487 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=25.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-18781.295 grad(E)=0.884 E(BOND)=610.597 E(ANGL)=243.469 | | E(DIHE)=2230.903 E(IMPR)=75.716 E(VDW )=1926.619 E(ELEC)=-23896.707 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=25.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18781.423 grad(E)=0.567 E(BOND)=610.360 E(ANGL)=243.450 | | E(DIHE)=2230.890 E(IMPR)=75.406 E(VDW )=1926.320 E(ELEC)=-23895.970 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=25.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18782.014 grad(E)=0.439 E(BOND)=610.820 E(ANGL)=243.765 | | E(DIHE)=2230.956 E(IMPR)=75.375 E(VDW )=1926.836 E(ELEC)=-23897.808 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=25.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18782.027 grad(E)=0.505 E(BOND)=610.926 E(ANGL)=243.836 | | E(DIHE)=2230.968 E(IMPR)=75.411 E(VDW )=1926.927 E(ELEC)=-23898.126 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=25.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18782.541 grad(E)=0.527 E(BOND)=610.944 E(ANGL)=243.950 | | E(DIHE)=2230.951 E(IMPR)=75.445 E(VDW )=1927.335 E(ELEC)=-23899.142 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18782.547 grad(E)=0.584 E(BOND)=610.959 E(ANGL)=243.971 | | E(DIHE)=2230.949 E(IMPR)=75.481 E(VDW )=1927.384 E(ELEC)=-23899.261 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=25.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18782.973 grad(E)=0.660 E(BOND)=610.725 E(ANGL)=243.935 | | E(DIHE)=2230.892 E(IMPR)=75.512 E(VDW )=1927.796 E(ELEC)=-23899.787 | | E(HARM)=0.000 E(CDIH)=2.488 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18782.988 grad(E)=0.553 E(BOND)=610.746 E(ANGL)=243.931 | | E(DIHE)=2230.901 E(IMPR)=75.456 E(VDW )=1927.732 E(ELEC)=-23899.708 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=25.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18783.490 grad(E)=0.383 E(BOND)=610.462 E(ANGL)=243.775 | | E(DIHE)=2230.839 E(IMPR)=75.315 E(VDW )=1928.066 E(ELEC)=-23899.902 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=25.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18783.538 grad(E)=0.484 E(BOND)=610.383 E(ANGL)=243.733 | | E(DIHE)=2230.813 E(IMPR)=75.346 E(VDW )=1928.212 E(ELEC)=-23899.982 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=25.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18784.066 grad(E)=0.394 E(BOND)=610.497 E(ANGL)=243.699 | | E(DIHE)=2230.740 E(IMPR)=75.339 E(VDW )=1928.537 E(ELEC)=-23900.803 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=25.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-18784.101 grad(E)=0.495 E(BOND)=610.582 E(ANGL)=243.714 | | E(DIHE)=2230.716 E(IMPR)=75.394 E(VDW )=1928.649 E(ELEC)=-23901.075 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=25.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-18784.344 grad(E)=0.878 E(BOND)=611.139 E(ANGL)=243.870 | | E(DIHE)=2230.694 E(IMPR)=75.594 E(VDW )=1929.034 E(ELEC)=-23902.573 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=25.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-18784.460 grad(E)=0.537 E(BOND)=610.905 E(ANGL)=243.792 | | E(DIHE)=2230.701 E(IMPR)=75.378 E(VDW )=1928.891 E(ELEC)=-23902.032 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18784.942 grad(E)=0.350 E(BOND)=611.128 E(ANGL)=243.760 | | E(DIHE)=2230.708 E(IMPR)=75.293 E(VDW )=1929.093 E(ELEC)=-23902.832 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=25.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-18785.007 grad(E)=0.442 E(BOND)=611.305 E(ANGL)=243.781 | | E(DIHE)=2230.712 E(IMPR)=75.326 E(VDW )=1929.203 E(ELEC)=-23903.249 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-18785.456 grad(E)=0.414 E(BOND)=610.924 E(ANGL)=243.602 | | E(DIHE)=2230.750 E(IMPR)=75.304 E(VDW )=1929.364 E(ELEC)=-23903.304 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=25.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-18785.477 grad(E)=0.508 E(BOND)=610.850 E(ANGL)=243.571 | | E(DIHE)=2230.761 E(IMPR)=75.346 E(VDW )=1929.409 E(ELEC)=-23903.318 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=25.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18785.853 grad(E)=0.560 E(BOND)=610.444 E(ANGL)=243.406 | | E(DIHE)=2230.770 E(IMPR)=75.363 E(VDW )=1929.677 E(ELEC)=-23903.405 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=25.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18785.869 grad(E)=0.464 E(BOND)=610.495 E(ANGL)=243.422 | | E(DIHE)=2230.768 E(IMPR)=75.313 E(VDW )=1929.631 E(ELEC)=-23903.391 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18786.307 grad(E)=0.363 E(BOND)=610.550 E(ANGL)=243.486 | | E(DIHE)=2230.759 E(IMPR)=75.266 E(VDW )=1929.824 E(ELEC)=-23904.068 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=25.328 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18786.363 grad(E)=0.484 E(BOND)=610.628 E(ANGL)=243.550 | | E(DIHE)=2230.756 E(IMPR)=75.316 E(VDW )=1929.925 E(ELEC)=-23904.408 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-18786.707 grad(E)=0.696 E(BOND)=611.159 E(ANGL)=243.924 | | E(DIHE)=2230.752 E(IMPR)=75.531 E(VDW )=1930.071 E(ELEC)=-23905.987 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=25.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-18786.741 grad(E)=0.524 E(BOND)=611.012 E(ANGL)=243.822 | | E(DIHE)=2230.752 E(IMPR)=75.408 E(VDW )=1930.035 E(ELEC)=-23905.620 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=25.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18787.140 grad(E)=0.425 E(BOND)=611.310 E(ANGL)=243.992 | | E(DIHE)=2230.669 E(IMPR)=75.557 E(VDW )=1930.098 E(ELEC)=-23906.612 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=25.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18787.142 grad(E)=0.446 E(BOND)=611.332 E(ANGL)=244.005 | | E(DIHE)=2230.665 E(IMPR)=75.577 E(VDW )=1930.102 E(ELEC)=-23906.668 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=25.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18787.537 grad(E)=0.388 E(BOND)=611.185 E(ANGL)=243.773 | | E(DIHE)=2230.514 E(IMPR)=75.759 E(VDW )=1930.134 E(ELEC)=-23906.783 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=25.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-18787.579 grad(E)=0.519 E(BOND)=611.156 E(ANGL)=243.692 | | E(DIHE)=2230.448 E(IMPR)=75.908 E(VDW )=1930.151 E(ELEC)=-23906.834 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=25.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18787.821 grad(E)=0.696 E(BOND)=611.034 E(ANGL)=243.393 | | E(DIHE)=2230.340 E(IMPR)=76.130 E(VDW )=1930.196 E(ELEC)=-23906.860 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=25.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-18787.881 grad(E)=0.460 E(BOND)=611.050 E(ANGL)=243.472 | | E(DIHE)=2230.373 E(IMPR)=75.965 E(VDW )=1930.180 E(ELEC)=-23906.853 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=25.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18788.239 grad(E)=0.322 E(BOND)=611.051 E(ANGL)=243.464 | | E(DIHE)=2230.412 E(IMPR)=75.798 E(VDW )=1930.166 E(ELEC)=-23907.059 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=25.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-18788.379 grad(E)=0.414 E(BOND)=611.145 E(ANGL)=243.513 | | E(DIHE)=2230.459 E(IMPR)=75.704 E(VDW )=1930.155 E(ELEC)=-23907.291 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=25.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18788.838 grad(E)=0.402 E(BOND)=611.270 E(ANGL)=243.939 | | E(DIHE)=2230.455 E(IMPR)=75.540 E(VDW )=1930.227 E(ELEC)=-23908.237 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-18788.849 grad(E)=0.463 E(BOND)=611.314 E(ANGL)=244.028 | | E(DIHE)=2230.456 E(IMPR)=75.539 E(VDW )=1930.241 E(ELEC)=-23908.402 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=25.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-18789.127 grad(E)=0.658 E(BOND)=611.109 E(ANGL)=244.147 | | E(DIHE)=2230.462 E(IMPR)=75.618 E(VDW )=1930.330 E(ELEC)=-23908.868 | | E(HARM)=0.000 E(CDIH)=2.536 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-18789.182 grad(E)=0.455 E(BOND)=611.144 E(ANGL)=244.097 | | E(DIHE)=2230.459 E(IMPR)=75.504 E(VDW )=1930.302 E(ELEC)=-23908.734 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=25.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18789.579 grad(E)=0.350 E(BOND)=610.692 E(ANGL)=243.790 | | E(DIHE)=2230.507 E(IMPR)=75.439 E(VDW )=1930.320 E(ELEC)=-23908.410 | | E(HARM)=0.000 E(CDIH)=2.531 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18789.605 grad(E)=0.431 E(BOND)=610.574 E(ANGL)=243.710 | | E(DIHE)=2230.524 E(IMPR)=75.464 E(VDW )=1930.329 E(ELEC)=-23908.302 | | E(HARM)=0.000 E(CDIH)=2.535 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18789.945 grad(E)=0.540 E(BOND)=610.333 E(ANGL)=243.372 | | E(DIHE)=2230.504 E(IMPR)=75.652 E(VDW )=1930.292 E(ELEC)=-23908.138 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=25.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18789.949 grad(E)=0.486 E(BOND)=610.348 E(ANGL)=243.401 | | E(DIHE)=2230.506 E(IMPR)=75.610 E(VDW )=1930.295 E(ELEC)=-23908.154 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=25.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18790.276 grad(E)=0.456 E(BOND)=610.501 E(ANGL)=243.364 | | E(DIHE)=2230.446 E(IMPR)=75.729 E(VDW )=1930.209 E(ELEC)=-23908.532 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=25.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18790.277 grad(E)=0.434 E(BOND)=610.490 E(ANGL)=243.364 | | E(DIHE)=2230.449 E(IMPR)=75.713 E(VDW )=1930.213 E(ELEC)=-23908.513 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=25.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.098 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.208 E(NOE)= 2.163 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.371 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.261 E(NOE)= 3.409 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.156 E(NOE)= 1.213 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.972 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.095 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.098 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.208 E(NOE)= 2.163 ========== spectrum 1 restraint 177 ========== set-i-atoms 42 TRP HD1 set-j-atoms 46 LYS HB2 R= 4.312 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.112 E(NOE)= 0.627 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.909 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.481 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.181 E(NOE)= 1.631 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.795 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 525 ========== set-i-atoms 77 PRO HA set-j-atoms 78 VAL HN R= 3.427 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.157 E(NOE)= 1.240 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 567 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.501 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.181 E(NOE)= 1.644 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.610 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.371 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.261 E(NOE)= 3.409 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.434 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.877 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.577 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.137 E(NOE)= 0.941 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 $RMS_NOE set to 0.212825E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.573 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.572913 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 59 CA | 59 CB ) 1.592 1.540 0.052 0.665 250.000 ( 78 C | 79 N ) 1.278 1.329 -0.051 0.638 250.000 ( 81 N | 81 CA ) 1.390 1.458 -0.068 1.159 250.000 ( 91 N | 91 CA ) 1.407 1.458 -0.051 0.653 250.000 ( 93 N | 93 CA ) 1.405 1.458 -0.053 0.708 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191937E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 C ) 105.637 111.140 -5.503 2.306 250.000 ( 11 CA | 11 CB | 11 CG ) 119.981 114.059 5.922 2.671 250.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.670 120.002 -5.332 0.433 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 104.490 109.500 -5.010 0.382 50.000 ( 34 HN | 34 N | 34 CA ) 114.062 119.237 -5.175 0.408 50.000 ( 34 CB | 34 CG | 34 HG ) 102.487 109.249 -6.761 0.696 50.000 ( 34 HG | 34 CG | 34 CD1 ) 114.030 108.128 5.902 0.531 50.000 ( 46 HB1 | 46 CB | 46 HB2 ) 104.336 109.407 -5.071 0.392 50.000 ( 48 C | 49 N | 49 CA ) 126.978 120.586 6.392 3.112 250.000 ( 52 N | 52 CA | 52 C ) 116.300 111.140 5.160 2.028 250.000 ( 52 HB | 52 CB | 52 OG1 ) 114.361 108.693 5.668 0.489 50.000 ( 53 N | 53 CA | 53 C ) 116.530 111.140 5.390 2.213 250.000 ( 52 C | 53 N | 53 CA ) 127.357 121.654 5.703 2.477 250.000 ( 63 HN | 63 N | 63 CA ) 113.631 119.237 -5.606 0.479 50.000 ( 63 CE | 63 NZ | 63 HZ2 ) 114.714 109.469 5.244 0.419 50.000 ( 62 C | 63 N | 63 HN ) 124.608 119.249 5.359 0.437 50.000 ( 69 CE | 69 NZ | 69 HZ2 ) 115.465 109.469 5.996 0.548 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.895 120.002 -5.107 0.397 50.000 ( 81 HN | 81 N | 81 CA ) 111.348 119.237 -7.889 0.948 50.000 ( 81 CA | 81 CB | 81 HB2 ) 104.178 109.283 -5.105 0.397 50.000 ( 80 C | 81 N | 81 HN ) 125.521 119.249 6.273 0.599 50.000 ( 90 HA | 90 CA | 90 C ) 103.824 108.991 -5.167 0.407 50.000 ( 91 CA | 91 CB | 91 HB ) 102.266 108.278 -6.012 0.550 50.000 ( 99 HN | 99 N | 99 CA ) 113.367 119.237 -5.869 0.525 50.000 ( 99 N | 99 CA | 99 CB ) 115.713 110.476 5.237 2.089 250.000 ( 99 N | 99 CA | 99 C ) 105.610 111.140 -5.529 2.328 250.000 ( 98 C | 99 N | 99 CA ) 128.670 121.654 7.015 3.748 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.126 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12584 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -174.001 180.000 -5.999 1.096 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) 173.481 180.000 6.519 1.295 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.820 180.000 5.180 0.817 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.561 180.000 5.439 0.901 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -170.606 180.000 -9.394 2.688 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.526 180.000 6.474 1.277 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 174.824 180.000 5.176 0.816 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.220 180.000 -5.780 1.018 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 171.012 180.000 8.988 2.461 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.246 180.000 5.754 1.009 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.395 180.000 5.605 0.957 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.211 180.000 5.789 1.021 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.344 180.000 -7.656 1.785 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.516 180.000 7.484 1.706 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -172.672 180.000 -7.328 1.636 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -171.637 180.000 -8.363 2.131 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -170.503 180.000 -9.497 2.748 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -170.239 180.000 -9.761 2.903 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -168.648 180.000 -11.352 3.925 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -173.487 180.000 -6.513 1.292 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.801 180.000 -5.199 0.823 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.559 180.000 5.441 0.902 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.122 180.000 -5.878 1.052 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) -169.655 180.000 -10.345 3.260 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 174.030 180.000 5.970 1.086 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.292 180.000 6.708 1.371 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 170.999 180.000 9.001 2.468 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 27 RMS deviation= 1.642 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.64205 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 27.0000 (real) X-PLOR> X-PLOR> if ($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 5024 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5024 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 158774 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3261.444 grad(E)=2.913 E(BOND)=53.621 E(ANGL)=198.297 | | E(DIHE)=446.090 E(IMPR)=75.713 E(VDW )=-365.335 E(ELEC)=-3697.838 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=25.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5024 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_13.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= 5024 current= 0 HEAP: maximum use= 2511627 current use= 822672 X-PLOR: total CPU time= 940.0900 s X-PLOR: entry time at 02:10:38 12-Jan-04 X-PLOR: exit time at 02:26:19 12-Jan-04